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@TREXIO_DEVEL_TRUE@check-numpy: @TREXIO_DEVEL_TRUE@ cd tools && ./check_numpy_i.sh @TREXIO_DEVEL_TRUE@.PHONY: cppcheck python-test python-install python-sdist check-numpy FORCE ocaml # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: trexio-2.2.3/README0000664000175100017510000002235414314565724010656 00000000000000 # TREXIO [![build](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml/badge.svg)](https://github.com/TREX-CoE/trexio/actions/workflows/actions.yml) ![GitHub release (latest by date)](https://img.shields.io/github/v/release/TREX-CoE/trexio) TREX library for efficient I/O. ## Minimal requirements (for users): - Autotools (autoconf >= 2.69, automake >= 1.11, libtool >= 2.2) or CMake (>= 3.16) - C compiler (gcc/icc/clang) - Fortran compiler (gfortran/ifort) - HDF5 library (>= 1.8) [optional, recommended for high performance] ## Installation procedure from the tarball (for users): 1. Download the `trexio-.tar.gz` file 2. `gzip -cd trexio-.tar.gz | tar xvf -` 3. `cd trexio-` 4. `./configure` 5. `make` 6. `make check` 7. `sudo make install` **Note: on systems with no `sudo` access, one can replace `./configure` with `./configure prefix=${PWD}/build` in order to execute `make install/uninstall` commands without `sudo` privileges.** **Note: when linking against an MPI-enabled HDF5 library one usually has to specify the MPI wrapper for the C compiler by adding, e.g., `CC=mpicc` to the `./configure` command.** ## Additional requirements (for developers): - python3 (>= 3.6) - Emacs (>= 26.0) - SWIG (>= 4.0) [required for the Python API] ## Installation procedure from the GitHub repo clone (for developers): 1. `git clone https://github.com/TREX-CoE/trexio.git` 2. `cd trexio` 3. `./autogen.sh` 4. `./configure` 5. `make` 6. `make check` 7. `sudo make install` ## Installation procedure for CMake users (from the tarball or GitHub repo clone): The aforementioned instructions rely on [Autotools](https://www.gnu.org/software/automake/manual/html_node/Autotools-Introduction.html) build system. [CMake](https://cmake.org) users can achieve the same with the following steps (an example of out-of-source build): 1. `cmake -S. -Bbuild` 2. `cd build` 3. `make` 4. `ctest` (or `make test`) 5. `sudo make install` **Note: on systems with no `sudo` access, one can add `-DCMAKE_INSTALL_PREFIX=build` as an argument to the `cmake` command so that `make install/uninstall` can be run without `sudo` privileges.** **Note: when linking against an MPI-enabled HDF5 library one usually has to specify the MPI wrapper for the C compiler by adding, e.g., `-DCMAKE_C_COMPILER=mpicc` to the `cmake` command.** ## Installation procedure for conda users [![Anaconda-Server Badge](https://anaconda.org/conda-forge/trexio/badges/version.svg)](https://anaconda.org/conda-forge/trexio) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/trexio/badges/platforms.svg)](https://anaconda.org/conda-forge/trexio) The official releases of TREXIO `>2.0.0` are also available via the `conda-forge` channel. The pre-compiled stable binaries of `trexio` can be installed as follows: ``` conda install trexio -c conda-forge ``` More details can be found in the corresponding [trexio-feedstock](https://github.com/conda-forge/trexio-feedstock). Note that both parallel (see `mpi_openmpi` prefix) and serial (`nompi`) variants are provided. ## Installation procedure for Guix users The official releases of TREXIO `>=2.0.0` can be installed using the [GNU Guix](https://guix.gnu.org) functional package manager. The [trexio.scm](https://github.com/TREX-CoE/trexio/blob/master/tools/trexio.scm) Schema file contains the manifest specification for the `trexio` package. It can be installed within the selected `$GUIX_PROFILE` as follows: ``` guix package \ --profile=$GUIX_PROFILE \ --cores= \ --install-from-file=trexio.scm ``` ## Installation procedure for Spack users The official releases `>=2.0.0` and the development version of TREXIO can be installed using the [Spack](https://spack.io/) package manager. The [trexio/package.py](https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/trexio/package.py) file contains the Spack specifications required to build different variants of `trexio` library. It can be installed as follows ``` spack install --jobs trexio ``` ## Compilation without the HDF5 library By default, the configuration step proceeds to search for the [HDF5 library](https://portal.hdfgroup.org/display/HDF5/HDF5). This search can be disabled if HDF5 is not present/installable on the user machine. To build TREXIO without HDF5 back end, append `--without-hdf5` option to `configure` script or `-DENABLE_HDF5=OFF` option to `cmake`. For example, - `./configure --without-hdf5` - `cmake -S. -Bbuild -DENABLE_HDF5=OFF` ## Linking to your program The `make install` command takes care of installing the TREXIO shared library on the user machine. Once installed, add `-ltrexio` to the list of compiler options. In some cases (e.g. when using custom `prefix` during configuration), the TREXIO library might end up installed in a directory, which is absent in the default `$LIBRARY_PATH`. In order to link the program against TREXIO, the search paths can be modified as follows: `export LIBRARY_PATH=$LIBRARY_PATH:/lib` (same holds for `$LD_LIBRARY_PATH`). The `` has to be replaced by the prefix used during the installation. If your project relies on CMake build system, feel free to use the [FindTREXIO.cmake](https://github.com/TREX-CoE/trexio/blob/master/cmake/FindTREXIO.cmake) module to find and link TREXIO library automatically. In Fortran applications, make sure that the `trexio_f.f90` module file is included in the source tree. You might have to manually copy it into your program source directory. The `trexio_f.f90` module file can be found in the `include/` directory of the TREXIO source code distribution. **Note:** there is no need to include `trexio.h` header file during compilation of Fortran programs. Only the installed library and the Fortran module file are required. ## Naming convention The primary TREXIO API is composed of the following functions: - `trexio_open` - `trexio_write_[group]_[variable]` - `trexio_read_[group]_[variable]` - `trexio_has_[group]_[variable]` - `trexio_close` where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file (for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page). For example, consider the `coord` variable (array), which belongs to the `nucleus` group. The TREXIO user can write or read it using `trexio_write_nucleus_coord` or `trexio_read_nucleus_coord` functions, respectively. Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`. There is no naming conflict when, for example, `num` variable exists both in the `nucleus` group (i.e. the number of nuclei) and in the `mo` group (i.e. the number of molecular orbitals). These quantities can be accessed using the corresponding `trexio_[has|read|write]_nucleus_num` and `trexio_[has|read|write]_mo_num`, respectively. ## Python API [![PyPI version](https://badge.fury.io/py/trexio.svg)](https://badge.fury.io/py/trexio) For more details regarding the installation and usage of the TREXIO Python API, see [this page](python/README.md). The aforementioned instructions are adapted for users installing from the source code distribution (periodically updated). In order to install the Python API with the latest changes, follow the developer installation guide and run the following command in the end ``` make python-install ``` **Note: this implies that both HDF5 and SWIG are installed and available. At the moment, it is not possible to configure the Python API without HDF5 library.** We rely on the `pytest` package for unit testing. It can be installed via `pip install pytest`. To test the installation, run ``` make python-test ``` We highly recommend to use virtual environments to avoid compatibility issues and to improve reproducibility. ## Tutorial TREXIO tutorials in Jupyter notebook format can be found in the [corresponding GitHub repository](https://github.com/TREX-CoE/trexio-tutorials) or on [Binder](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD). For example, the tutorial covering TREXIO basics using benzene molecule as an example can be viewed and executed online by clicking on this badge: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/TREX-CoE/trexio-tutorials/HEAD?filepath=notebooks%2Ftutorial_benzene.ipynb) ## Documentation [Documentation generated from TREXIO org-mode files.](https://trex-coe.github.io/trexio/) ### Miscellaneous Note: The code should be compliant with the C99 [CERT C coding standard](https://resources.sei.cmu.edu/downloads/secure-coding/assets/sei-cert-c-coding-standard-2016-v01.pdf). This can be checked with the `cppcheck` tool. ----------------- ![European flag](https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg) [TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. 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" >&6; } if ${lt_cv_path_NM+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM=$NM else lt_nm_to_check=${ac_tool_prefix}nm if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs=$IFS; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS=$lt_save_ifs test -z "$ac_dir" && ac_dir=. tmp_nm=$ac_dir/$lt_tmp_nm if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext"; then # Check to see if the nm accepts a BSD-compat flag. # Adding the 'sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file # MSYS converts /dev/null to NUL, MinGW nm treats NUL as empty case $build_os in mingw*) lt_bad_file=conftest.nm/nofile ;; *) lt_bad_file=/dev/null ;; esac case `"$tmp_nm" -B $lt_bad_file 2>&1 | sed '1q'` in *$lt_bad_file* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break 2 ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break 2 ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS=$lt_save_ifs done : ${lt_cv_path_NM=no} fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_NM" >&5 $as_echo "$lt_cv_path_NM" >&6; } if test no != "$lt_cv_path_NM"; then NM=$lt_cv_path_NM else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else if test -n "$ac_tool_prefix"; then for ac_prog in dumpbin "link -dump" do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DUMPBIN+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DUMPBIN"; then ac_cv_prog_DUMPBIN="$DUMPBIN" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DUMPBIN="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DUMPBIN=$ac_cv_prog_DUMPBIN if test -n "$DUMPBIN"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DUMPBIN" >&5 $as_echo "$DUMPBIN" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$DUMPBIN" && break done fi if test -z "$DUMPBIN"; then ac_ct_DUMPBIN=$DUMPBIN for ac_prog in dumpbin "link -dump" do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DUMPBIN+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DUMPBIN"; then ac_cv_prog_ac_ct_DUMPBIN="$ac_ct_DUMPBIN" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DUMPBIN="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DUMPBIN=$ac_cv_prog_ac_ct_DUMPBIN if test -n "$ac_ct_DUMPBIN"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DUMPBIN" >&5 $as_echo "$ac_ct_DUMPBIN" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_DUMPBIN" && break done if test "x$ac_ct_DUMPBIN" = x; then DUMPBIN=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DUMPBIN=$ac_ct_DUMPBIN fi fi case `$DUMPBIN -symbols -headers /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols -headers" ;; *) DUMPBIN=: ;; esac fi if test : != "$DUMPBIN"; then NM=$DUMPBIN fi fi test -z "$NM" && NM=nm { $as_echo "$as_me:${as_lineno-$LINENO}: checking the name lister ($NM) interface" >&5 $as_echo_n "checking the name lister ($NM) interface... " >&6; } if ${lt_cv_nm_interface+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&5) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&5 (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&5) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&5 (eval echo "\"\$as_me:$LINENO: output\"" >&5) cat conftest.out >&5 if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_nm_interface" >&5 $as_echo "$lt_cv_nm_interface" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether ln -s works" >&5 $as_echo_n "checking whether ln -s works... " >&6; } LN_S=$as_ln_s if test "$LN_S" = "ln -s"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 $as_echo "yes" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no, using $LN_S" >&5 $as_echo "no, using $LN_S" >&6; } fi # find the maximum length of command line arguments { $as_echo "$as_me:${as_lineno-$LINENO}: checking the maximum length of command line arguments" >&5 $as_echo_n "checking the maximum length of command line arguments... " >&6; } if ${lt_cv_sys_max_cmd_len+:} false; then : $as_echo_n "(cached) " >&6 else i=0 teststring=ABCD case $build_os in msdosdjgpp*) # On DJGPP, this test can blow up pretty badly due to problems in libc # (any single argument exceeding 2000 bytes causes a buffer overrun # during glob expansion). Even if it were fixed, the result of this # check would be larger than it should be. lt_cv_sys_max_cmd_len=12288; # 12K is about right ;; gnu*) # Under GNU Hurd, this test is not required because there is # no limit to the length of command line arguments. # Libtool will interpret -1 as no limit whatsoever lt_cv_sys_max_cmd_len=-1; ;; cygwin* | mingw* | cegcc*) # On Win9x/ME, this test blows up -- it succeeds, but takes # about 5 minutes as the teststring grows exponentially. # Worse, since 9x/ME are not pre-emptively multitasking, # you end up with a "frozen" computer, even though with patience # the test eventually succeeds (with a max line length of 256k). # Instead, let's just punt: use the minimum linelength reported by # all of the supported platforms: 8192 (on NT/2K/XP). lt_cv_sys_max_cmd_len=8192; ;; mint*) # On MiNT this can take a long time and run out of memory. lt_cv_sys_max_cmd_len=8192; ;; amigaos*) # On AmigaOS with pdksh, this test takes hours, literally. # So we just punt and use a minimum line length of 8192. lt_cv_sys_max_cmd_len=8192; ;; bitrig* | darwin* | dragonfly* | freebsd* | netbsd* | openbsd*) # This has been around since 386BSD, at least. Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; os2*) # The test takes a long time on OS/2. lt_cv_sys_max_cmd_len=8192 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len" && \ test undefined != "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test X`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test 17 != "$i" # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n "$lt_cv_sys_max_cmd_len"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to $host format" >&5 $as_echo_n "checking how to convert $build file names to $host format... " >&6; } if ${lt_cv_to_host_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac fi to_host_file_cmd=$lt_cv_to_host_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_host_file_cmd" >&5 $as_echo "$lt_cv_to_host_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to toolchain format" >&5 $as_echo_n "checking how to convert $build file names to toolchain format... " >&6; } if ${lt_cv_to_tool_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else #assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac fi to_tool_file_cmd=$lt_cv_to_tool_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_tool_file_cmd" >&5 $as_echo "$lt_cv_to_tool_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if ${lt_cv_ld_reload_flag+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in cygwin* | mingw* | pw32* | cegcc*) if test yes != "$GCC"; then reload_cmds=false fi ;; darwin*) if test yes = "$GCC"; then reload_cmds='$LTCC $LTCFLAGS -nostdlib $wl-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if ${lt_cv_deplibs_check_method+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # 'unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # that responds to the $file_magic_cmd with a given extended regex. # If you have 'file' or equivalent on your system and you're not sure # whether 'pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else # Keep this pattern in sync with the one in func_win32_libid. lt_cv_deplibs_check_method='file_magic file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc*) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; haiku*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9]\.[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) lt_cv_deplibs_check_method=pass_all ;; netbsd* | netbsdelf*-gnu) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd* | bitrig*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; os2*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[\1]\/[\1]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dlltool", so it can be a program name with args. set dummy ${ac_tool_prefix}dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DLLTOOL"; then ac_cv_prog_DLLTOOL="$DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DLLTOOL="${ac_tool_prefix}dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DLLTOOL=$ac_cv_prog_DLLTOOL if test -n "$DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DLLTOOL" >&5 $as_echo "$DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DLLTOOL"; then ac_ct_DLLTOOL=$DLLTOOL # Extract the first word of "dlltool", so it can be a program name with args. set dummy dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DLLTOOL"; then ac_cv_prog_ac_ct_DLLTOOL="$ac_ct_DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DLLTOOL="dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DLLTOOL=$ac_cv_prog_ac_ct_DLLTOOL if test -n "$ac_ct_DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DLLTOOL" >&5 $as_echo "$ac_ct_DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DLLTOOL" = x; then DLLTOOL="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DLLTOOL=$ac_ct_DLLTOOL fi else DLLTOOL="$ac_cv_prog_DLLTOOL" fi test -z "$DLLTOOL" && DLLTOOL=dlltool { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to associate runtime and link libraries" >&5 $as_echo_n "checking how to associate runtime and link libraries... " >&6; } if ${lt_cv_sharedlib_from_linklib_cmd+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh; # decide which one to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd=$ECHO ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sharedlib_from_linklib_cmd" >&5 $as_echo "$lt_cv_sharedlib_from_linklib_cmd" >&6; } sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO if test -n "$ac_tool_prefix"; then for ac_prog in ar do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_AR="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$AR" && break done fi if test -z "$AR"; then ac_ct_AR=$AR for ac_prog in ar do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_AR="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_AR" && break done if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi fi : ${AR=ar} : ${AR_FLAGS=cr} { $as_echo "$as_me:${as_lineno-$LINENO}: checking for archiver @FILE support" >&5 $as_echo_n "checking for archiver @FILE support... " >&6; } if ${lt_cv_ar_at_file+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ar_at_file=no cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_compile "$LINENO"; then : echo conftest.$ac_objext > conftest.lst lt_ar_try='$AR $AR_FLAGS libconftest.a @conftest.lst >&5' { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test 0 -eq "$ac_status"; then # Ensure the archiver fails upon bogus file names. rm -f conftest.$ac_objext libconftest.a { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test 0 -ne "$ac_status"; then lt_cv_ar_at_file=@ fi fi rm -f conftest.* libconftest.a fi rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ar_at_file" >&5 $as_echo "$lt_cv_ar_at_file" >&6; } if test no = "$lt_cv_ar_at_file"; then archiver_list_spec= else archiver_list_spec=$lt_cv_ar_at_file fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in bitrig* | openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$tool_oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$tool_oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$tool_oldlib" fi case $host_os in darwin*) lock_old_archive_extraction=yes ;; *) lock_old_archive_extraction=no ;; esac # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if ${lt_cv_sys_global_symbol_pipe+:} false; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test ia64 = "$host_cpu"; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Gets list of data symbols to import. lt_cv_sys_global_symbol_to_import="sed -n -e 's/^I .* \(.*\)$/\1/p'" # Adjust the below global symbol transforms to fixup imported variables. lt_cdecl_hook=" -e 's/^I .* \(.*\)$/extern __declspec(dllimport) char \1;/p'" lt_c_name_hook=" -e 's/^I .* \(.*\)$/ {\"\1\", (void *) 0},/p'" lt_c_name_lib_hook="\ -e 's/^I .* \(lib.*\)$/ {\"\1\", (void *) 0},/p'\ -e 's/^I .* \(.*\)$/ {\"lib\1\", (void *) 0},/p'" else # Disable hooks by default. lt_cv_sys_global_symbol_to_import= lt_cdecl_hook= lt_c_name_hook= lt_c_name_lib_hook= fi # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n"\ $lt_cdecl_hook\ " -e 's/^T .* \(.*\)$/extern int \1();/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n"\ $lt_c_name_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/p'" # Transform an extracted symbol line into symbol name with lib prefix and # symbol address. lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n"\ $lt_c_name_lib_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(lib.*\)$/ {\"\1\", (void *) \&\1},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"lib\1\", (void *) \&\1},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function, # D for any global variable and I for any imported variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " /^ *Symbol name *: /{split(\$ 0,sn,\":\"); si=substr(sn[2],2)};"\ " /^ *Type *: code/{print \"T\",si,substr(si,length(prfx))};"\ " /^ *Type *: data/{print \"I\",si,substr(si,length(prfx))};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=\"D\"}; \$ 0~/\(\).*\|/{f=\"T\"};"\ " {split(\$ 0,a,/\||\r/); split(a[2],s)};"\ " s[1]~/^[@?]/{print f,s[1],s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print f,t[1],substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm $ECHO "$as_me:$LINENO: $NM conftest.$ac_objext | $lt_cv_sys_global_symbol_pipe > $nlist" >&5 if eval "$NM" conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist 2>&5 && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS=conftstm.$ac_objext CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest$ac_exeext; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test yes = "$pipe_works"; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[@]FILE' >/dev/null; then nm_file_list_spec='@' fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for sysroot" >&5 $as_echo_n "checking for sysroot... " >&6; } # Check whether --with-sysroot was given. if test "${with_sysroot+set}" = set; then : withval=$with_sysroot; else with_sysroot=no fi lt_sysroot= case $with_sysroot in #( yes) if test yes = "$GCC"; then lt_sysroot=`$CC --print-sysroot 2>/dev/null` fi ;; #( /*) lt_sysroot=`echo "$with_sysroot" | sed -e "$sed_quote_subst"` ;; #( no|'') ;; #( *) { $as_echo "$as_me:${as_lineno-$LINENO}: result: $with_sysroot" >&5 $as_echo "$with_sysroot" >&6; } as_fn_error $? "The sysroot must be an absolute path." "$LINENO" 5 ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${lt_sysroot:-no}" >&5 $as_echo "${lt_sysroot:-no}" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for a working dd" >&5 $as_echo_n "checking for a working dd... " >&6; } if ${ac_cv_path_lt_DD+:} false; then : $as_echo_n "(cached) " >&6 else printf 0123456789abcdef0123456789abcdef >conftest.i cat conftest.i conftest.i >conftest2.i : ${lt_DD:=$DD} if test -z "$lt_DD"; then ac_path_lt_DD_found=false # Loop through the user's path and test for each of PROGNAME-LIST as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_prog in dd; do for ac_exec_ext in '' $ac_executable_extensions; do ac_path_lt_DD="$as_dir/$ac_prog$ac_exec_ext" as_fn_executable_p "$ac_path_lt_DD" || continue if "$ac_path_lt_DD" bs=32 count=1 conftest.out 2>/dev/null; then cmp -s conftest.i conftest.out \ && ac_cv_path_lt_DD="$ac_path_lt_DD" ac_path_lt_DD_found=: fi $ac_path_lt_DD_found && break 3 done done done IFS=$as_save_IFS if test -z "$ac_cv_path_lt_DD"; then : fi else ac_cv_path_lt_DD=$lt_DD fi rm -f conftest.i conftest2.i conftest.out fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_lt_DD" >&5 $as_echo "$ac_cv_path_lt_DD" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to truncate binary pipes" >&5 $as_echo_n "checking how to truncate binary pipes... " >&6; } if ${lt_cv_truncate_bin+:} false; then : $as_echo_n "(cached) " >&6 else printf 0123456789abcdef0123456789abcdef >conftest.i cat conftest.i conftest.i >conftest2.i lt_cv_truncate_bin= if "$ac_cv_path_lt_DD" bs=32 count=1 conftest.out 2>/dev/null; then cmp -s conftest.i conftest.out \ && lt_cv_truncate_bin="$ac_cv_path_lt_DD bs=4096 count=1" fi rm -f conftest.i conftest2.i conftest.out test -z "$lt_cv_truncate_bin" && lt_cv_truncate_bin="$SED -e 4q" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_truncate_bin" >&5 $as_echo "$lt_cv_truncate_bin" >&6; } # Calculate cc_basename. Skip known compiler wrappers and cross-prefix. func_cc_basename () { for cc_temp in $*""; do case $cc_temp in compile | *[\\/]compile | ccache | *[\\/]ccache ) ;; distcc | *[\\/]distcc | purify | *[\\/]purify ) ;; \-*) ;; *) break;; esac done func_cc_basename_result=`$ECHO "$cc_temp" | $SED "s%.*/%%; s%^$host_alias-%%"` } # Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test no = "$enable_libtool_lock" || enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out what ABI is being produced by ac_compile, and set mode # options accordingly. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE=32 ;; *ELF-64*) HPUX_IA64_MODE=64 ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test yes = "$lt_cv_prog_gnu_ld"; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; mips64*-*linux*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then emul=elf case `/usr/bin/file conftest.$ac_objext` in *32-bit*) emul="${emul}32" ;; *64-bit*) emul="${emul}64" ;; esac case `/usr/bin/file conftest.$ac_objext` in *MSB*) emul="${emul}btsmip" ;; *LSB*) emul="${emul}ltsmip" ;; esac case `/usr/bin/file conftest.$ac_objext` in *N32*) emul="${emul}n32" ;; esac LD="${LD-ld} -m $emul" fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. Note that the listed cases only cover the # situations where additional linker options are needed (such as when # doing 32-bit compilation for a host where ld defaults to 64-bit, or # vice versa); the common cases where no linker options are needed do # not appear in the list. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) case `/usr/bin/file conftest.o` in *x86-64*) LD="${LD-ld} -m elf32_x86_64" ;; *) LD="${LD-ld} -m elf_i386" ;; esac ;; powerpc64le-*linux*) LD="${LD-ld} -m elf32lppclinux" ;; powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; powerpcle-*linux*) LD="${LD-ld} -m elf64lppc" ;; powerpc-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS=$CFLAGS CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if ${lt_cv_cc_needs_belf+:} false; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test yes != "$lt_cv_cc_needs_belf"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS=$SAVE_CFLAGS fi ;; *-*solaris*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) case $host in i?86-*-solaris*|x86_64-*-solaris*) LD="${LD-ld} -m elf_x86_64" ;; sparc*-*-solaris*) LD="${LD-ld} -m elf64_sparc" ;; esac # GNU ld 2.21 introduced _sol2 emulations. Use them if available. if ${LD-ld} -V | grep _sol2 >/dev/null 2>&1; then LD=${LD-ld}_sol2 fi ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks=$enable_libtool_lock if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}mt", so it can be a program name with args. set dummy ${ac_tool_prefix}mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$MANIFEST_TOOL"; then ac_cv_prog_MANIFEST_TOOL="$MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_MANIFEST_TOOL="${ac_tool_prefix}mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi MANIFEST_TOOL=$ac_cv_prog_MANIFEST_TOOL if test -n "$MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $MANIFEST_TOOL" >&5 $as_echo "$MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_MANIFEST_TOOL"; then ac_ct_MANIFEST_TOOL=$MANIFEST_TOOL # Extract the first word of "mt", so it can be a program name with args. set dummy mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_MANIFEST_TOOL"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="$ac_ct_MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_MANIFEST_TOOL=$ac_cv_prog_ac_ct_MANIFEST_TOOL if test -n "$ac_ct_MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_MANIFEST_TOOL" >&5 $as_echo "$ac_ct_MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_MANIFEST_TOOL" = x; then MANIFEST_TOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac MANIFEST_TOOL=$ac_ct_MANIFEST_TOOL fi else MANIFEST_TOOL="$ac_cv_prog_MANIFEST_TOOL" fi test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt { $as_echo "$as_me:${as_lineno-$LINENO}: checking if $MANIFEST_TOOL is a manifest tool" >&5 $as_echo_n "checking if $MANIFEST_TOOL is a manifest tool... " >&6; } if ${lt_cv_path_mainfest_tool+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&5 $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&5 if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_mainfest_tool" >&5 $as_echo "$lt_cv_path_mainfest_tool" >&6; } if test yes != "$lt_cv_path_mainfest_tool"; then MANIFEST_TOOL=: fi case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... 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But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac ;; sunos4*) archive_cmds='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct=yes hardcode_shlibpath_var=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs=no fi ;; esac if test no = "$ld_shlibs"; then runpath_var= hardcode_libdir_flag_spec= export_dynamic_flag_spec= whole_archive_flag_spec= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag=unsupported always_export_symbols=yes archive_expsym_cmds='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L=yes if test yes = "$GCC" && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct=unsupported fi ;; aix[4-9]*) if test ia64 = "$host_cpu"; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag= else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to GNU nm, but means don't demangle to AIX nm. # Without the "-l" option, or with the "-B" option, AIX nm treats # weak defined symbols like other global defined symbols, whereas # GNU nm marks them as "W". # While the 'weak' keyword is ignored in the Export File, we need # it in the Import File for the 'aix-soname' feature, so we have # to replace the "-B" option with "-P" for AIX nm. if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W")) && (substr(\$ 3,1,1) != ".")) { if (\$ 2 == "W") { print \$ 3 " weak" } else { print \$ 3 } } }'\'' | sort -u > $export_symbols' else export_symbols_cmds='`func_echo_all $NM | $SED -e '\''s/B\([^B]*\)$/P\1/'\''` -PCpgl $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W") || (\$ 2 == "V") || (\$ 2 == "Z")) && (substr(\$ 1,1,1) != ".")) { if ((\$ 2 == "W") || (\$ 2 == "V") || (\$ 2 == "Z")) { print \$ 1 " weak" } else { print \$ 1 } } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. 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then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath_+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath_=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath_ fi hardcode_libdir_flag_spec='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' $wl-bernotok' allow_undefined_flag=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' fi archive_cmds_need_lc=yes archive_expsym_cmds='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([, ]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="$archive_expsym_cmds"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then archive_expsym_cmds="$archive_expsym_cmds"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! $soname($shared_archive_member_spec.o)"; if test shr_64 = "$shared_archive_member_spec"; then func_echo_all "# 64"; else func_echo_all "# 32"; fi; cat $export_symbols ) > $output_objdir/$realname.d/$shared_archive_member_spec.imp~$AR $AR_FLAGS $output_objdir/$soname $output_objdir/$realname.d/$shared_archive_member_spec.o $output_objdir/$realname.d/$shared_archive_member_spec.imp' else # used by -dlpreopen to get the symbols archive_expsym_cmds="$archive_expsym_cmds"'~$MV $output_objdir/$realname.d/$soname $output_objdir' fi archive_expsym_cmds="$archive_expsym_cmds"'~$RM -r $output_objdir/$realname.d' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; 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then cp "$export_symbols" "$output_objdir/$soname.def"; echo "$tool_output_objdir$soname.def" > "$output_objdir/$soname.exp"; else $SED -e '\''s/^/-link -EXPORT:/'\'' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, )='true' enable_shared_with_static_runtimes=yes exclude_expsyms='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds='chmod 644 $oldlib' postlink_cmds='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile=$lt_outputfile.exe lt_tool_outputfile=$lt_tool_outputfile.exe ;; 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dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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" >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo (void) { return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test yes = "$lt_cv_irix_exported_symbol"; then archive_expsym_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi link_all_deplibs=no else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; linux*) case $cc_basename in tcc*) # Fabrice Bellard et al's Tiny C Compiler ld_shlibs=yes archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' ;; esac ;; netbsd* | netbsdelf*-gnu) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd* | bitrig*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='$wl-rpath,$libdir' export_dynamic_flag_spec='$wl-E' else archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='$wl-rpath,$libdir' fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported shrext_cmds=.dll archive_cmds='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' archive_expsym_cmds='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' old_archive_From_new_cmds='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' enable_shared_with_static_runtimes=yes ;; osf3*) if test yes = "$GCC"; then allow_undefined_flag=' $wl-expect_unresolved $wl\*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then allow_undefined_flag=' $wl-expect_unresolved $wl\*' archive_cmds='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; solaris*) no_undefined_flag=' -z defs' if test yes = "$GCC"; then wlarc='$wl' archive_cmds='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' archive_cmds='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. GCC discards it without '$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test yes = "$GCC"; then whole_archive_flag_spec='$wl-z ${wl}allextract$convenience $wl-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test sequent = "$host_vendor"; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G $wl-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='$wl-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test yes = "$GCC"; then archive_cmds='$CC -shared $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We CANNOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[3-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; 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# This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH if ${lt_cv_shlibpath_overrides_runpath+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$lt_prog_compiler_wl\"; \ LDFLAGS=\"\$LDFLAGS $hardcode_libdir_flag_spec\"" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : if ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null; then : lt_cv_shlibpath_overrides_runpath=yes fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS libdir=$save_libdir fi shlibpath_overrides_runpath=$lt_cv_shlibpath_overrides_runpath # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Ideally, we could use ldconfig to report *all* directores which are # searched for libraries, however this is still not possible. Aside from not # being certain /sbin/ldconfig is available, command # 'ldconfig -N -X -v | grep ^/' on 64bit Fedora does not report /usr/lib64, # even though it is searched at run-time. Try to do the best guess by # appending ld.so.conf contents (and includes) to the search path. if test -f /etc/ld.so.conf; then lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" fi # We used to test for /lib/ld.so.1 and disable shared libraries on # powerpc, because MkLinux only supported shared libraries with the # GNU dynamic linker. Since this was broken with cross compilers, # most powerpc-linux boxes support dynamic linking these days and # people can always --disable-shared, the test was removed, and we # assume the GNU/Linux dynamic linker is in use. dynamic_linker='GNU/Linux ld.so' ;; netbsdelf*-gnu) version_type=linux need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='NetBSD ld.elf_so' ;; netbsd*) version_type=sunos need_lib_prefix=no need_version=no if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' dynamic_linker='NetBSD (a.out) ld.so' else library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='NetBSD ld.elf_so' fi shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes ;; newsos6) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; *nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd* | bitrig*) version_type=sunos sys_lib_dlsearch_path_spec=/usr/lib need_lib_prefix=no if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then need_version=no else need_version=yes fi library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; os2*) libname_spec='$name' version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no # OS/2 can only load a DLL with a base name of 8 characters or less. soname_spec='`test -n "$os2dllname" && libname="$os2dllname"; v=$($ECHO $release$versuffix | tr -d .-); n=$($ECHO $libname | cut -b -$((8 - ${#v})) | tr . _); $ECHO $n$v`$shared_ext' library_names_spec='${libname}_dll.$libext' dynamic_linker='OS/2 ld.exe' shlibpath_var=BEGINLIBPATH sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec postinstall_cmds='base_file=`basename \$file`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\$base_file'\''i; $ECHO \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; $ECHO \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test yes = "$with_gnu_ld"; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; siemens) need_lib_prefix=no ;; motorola) need_lib_prefix=no need_version=no shlibpath_overrides_runpath=no sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib' ;; esac ;; sysv4*MP*) if test -d /usr/nec; then version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$shared_ext.$versuffix $libname$shared_ext.$major $libname$shared_ext' soname_spec='$libname$shared_ext.$major' shlibpath_var=LD_LIBRARY_PATH fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) version_type=sco need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes if test yes = "$with_gnu_ld"; then sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib' else sys_lib_search_path_spec='/usr/ccs/lib /usr/lib' case $host_os in sco3.2v5*) sys_lib_search_path_spec="$sys_lib_search_path_spec /lib" ;; esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. Preferred cross-host = GNU/Linux. version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; uts4*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH ;; *) dynamic_linker=no ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: $dynamic_linker" >&5 $as_echo "$dynamic_linker" >&6; } test no = "$dynamic_linker" && can_build_shared=no variables_saved_for_relink="PATH $shlibpath_var $runpath_var" if test yes = "$GCC"; then variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH" fi if test set = "${lt_cv_sys_lib_search_path_spec+set}"; then sys_lib_search_path_spec=$lt_cv_sys_lib_search_path_spec fi if test set = "${lt_cv_sys_lib_dlsearch_path_spec+set}"; then sys_lib_dlsearch_path_spec=$lt_cv_sys_lib_dlsearch_path_spec fi # remember unaugmented sys_lib_dlsearch_path content for libtool script decls... configure_time_dlsearch_path=$sys_lib_dlsearch_path_spec # ... but it needs LT_SYS_LIBRARY_PATH munging for other configure-time code func_munge_path_list sys_lib_dlsearch_path_spec "$LT_SYS_LIBRARY_PATH" # to be used as default LT_SYS_LIBRARY_PATH value in generated libtool configure_time_lt_sys_library_path=$LT_SYS_LIBRARY_PATH { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to hardcode library paths into programs" >&5 $as_echo_n "checking how to hardcode library paths into programs... " >&6; } hardcode_action= if test -n "$hardcode_libdir_flag_spec" || test -n "$runpath_var" || test yes = "$hardcode_automatic"; then # We can hardcode non-existent directories. if test no != "$hardcode_direct" && # If the only mechanism to avoid hardcoding is shlibpath_var, we # have to relink, otherwise we might link with an installed library # when we should be linking with a yet-to-be-installed one ## test no != "$_LT_TAGVAR(hardcode_shlibpath_var, )" && test no != "$hardcode_minus_L"; then # Linking always hardcodes the temporary library directory. hardcode_action=relink else # We can link without hardcoding, and we can hardcode nonexisting dirs. hardcode_action=immediate fi else # We cannot hardcode anything, or else we can only hardcode existing # directories. hardcode_action=unsupported fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $hardcode_action" >&5 $as_echo "$hardcode_action" >&6; } if test relink = "$hardcode_action" || test yes = "$inherit_rpath"; then # Fast installation is not supported enable_fast_install=no elif test yes = "$shlibpath_overrides_runpath" || test no = "$enable_shared"; then # Fast installation is not necessary enable_fast_install=needless fi if test yes != "$enable_dlopen"; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen=load_add_on lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen=LoadLibrary lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen=dlopen lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl else lt_cv_dlopen=dyld lt_cv_dlopen_libs= lt_cv_dlopen_self=yes fi ;; tpf*) # Don't try to run any link tests for TPF. We know it's impossible # because TPF is a cross-compiler, and we know how we open DSOs. lt_cv_dlopen=dlopen lt_cv_dlopen_libs= lt_cv_dlopen_self=no ;; *) ac_fn_c_check_func "$LINENO" "shl_load" "ac_cv_func_shl_load" if test "x$ac_cv_func_shl_load" = xyes; then : lt_cv_dlopen=shl_load else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for shl_load in -ldld" >&5 $as_echo_n "checking for shl_load in -ldld... " >&6; } if ${ac_cv_lib_dld_shl_load+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char shl_load (); int main () { return shl_load (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_shl_load=yes else ac_cv_lib_dld_shl_load=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_shl_load" >&5 $as_echo "$ac_cv_lib_dld_shl_load" >&6; } if test "x$ac_cv_lib_dld_shl_load" = xyes; then : lt_cv_dlopen=shl_load lt_cv_dlopen_libs=-ldld else ac_fn_c_check_func "$LINENO" "dlopen" "ac_cv_func_dlopen" if test "x$ac_cv_func_dlopen" = xyes; then : lt_cv_dlopen=dlopen else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -lsvld" >&5 $as_echo_n "checking for dlopen in -lsvld... " >&6; } if ${ac_cv_lib_svld_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-lsvld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_svld_dlopen=yes else ac_cv_lib_svld_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_svld_dlopen" >&5 $as_echo "$ac_cv_lib_svld_dlopen" >&6; } if test "x$ac_cv_lib_svld_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-lsvld else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dld_link in -ldld" >&5 $as_echo_n "checking for dld_link in -ldld... " >&6; } if ${ac_cv_lib_dld_dld_link+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. 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The following line is correct: shared_flag='-G' else if test yes = "$aix_use_runtimelinking"; then shared_flag='$wl-G' else shared_flag='$wl-bM:SRE' fi shared_flag_aix='$wl-bM:SRE' shared_flag_svr4='$wl-G' fi fi export_dynamic_flag_spec_FC='$wl-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_FC=yes if test aix,yes = "$with_aix_soname,$aix_use_runtimelinking"; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_FC='-berok' # Determine the default libpath from the value encoded in an # empty executable. if test set = "${lt_cv_aix_libpath+set}"; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__FC+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__FC=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='$wl-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_FC='$CC -o $output_objdir/$soname $libobjs $deplibs $wl'$no_entry_flag' $compiler_flags `if test -n "$allow_undefined_flag"; then func_echo_all "$wl$allow_undefined_flag"; else :; fi` $wl'$exp_sym_flag:\$export_symbols' '$shared_flag else if test ia64 = "$host_cpu"; then hardcode_libdir_flag_spec_FC='$wl-R $libdir:/usr/lib:/lib' allow_undefined_flag_FC="-z nodefs" archive_expsym_cmds_FC="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\$wl$no_entry_flag"' $compiler_flags $wl$allow_undefined_flag '"\$wl$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test set = "${lt_cv_aix_libpath+set}"; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__FC+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__FC=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_FC=' $wl-bernotok' allow_undefined_flag_FC=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec_FC='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_FC='$convenience' fi archive_cmds_need_lc_FC=yes archive_expsym_cmds_FC='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([, ]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! $soname($shared_archive_member_spec.o)"; if test shr_64 = "$shared_archive_member_spec"; then func_echo_all "# 64"; else func_echo_all "# 32"; fi; cat $export_symbols ) > $output_objdir/$realname.d/$shared_archive_member_spec.imp~$AR $AR_FLAGS $output_objdir/$soname $output_objdir/$realname.d/$shared_archive_member_spec.o $output_objdir/$realname.d/$shared_archive_member_spec.imp' else # used by -dlpreopen to get the symbols archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$MV $output_objdir/$realname.d/$soname $output_objdir' fi archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$RM -r $output_objdir/$realname.d' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds_FC='' ;; m68k) archive_cmds_FC='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_FC=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. case $cc_basename in cl*) # Native MSVC hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported always_export_symbols_FC=yes file_list_spec_FC='@' # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=.dll # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $output_objdir/$soname $libobjs $compiler_flags $deplibs -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~linknames=' archive_expsym_cmds_FC='if test DEF = "`$SED -n -e '\''s/^[ ]*//'\'' -e '\''/^\(;.*\)*$/d'\'' -e '\''s/^\(EXPORTS\|LIBRARY\)\([ ].*\)*$/DEF/p'\'' -e q $export_symbols`" ; then cp "$export_symbols" "$output_objdir/$soname.def"; echo "$tool_output_objdir$soname.def" > "$output_objdir/$soname.exp"; else $SED -e '\''s/^/-link -EXPORT:/'\'' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, FC)='true' enable_shared_with_static_runtimes_FC=yes exclude_expsyms_FC='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds_FC='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds_FC='chmod 644 $oldlib' postlink_cmds_FC='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile=$lt_outputfile.exe lt_tool_outputfile=$lt_tool_outputfile.exe ;; esac~ if test : != "$MANIFEST_TOOL" && test -f "$lt_outputfile.manifest"; then $MANIFEST_TOOL -manifest "$lt_tool_outputfile.manifest" -outputresource:"$lt_tool_outputfile" || exit 1; $RM "$lt_outputfile.manifest"; fi' ;; *) # Assume MSVC wrapper hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=.dll # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $lib $libobjs $compiler_flags `func_echo_all "$deplibs" | $SED '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_FC='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_FC='lib -OUT:$oldlib$oldobjs$old_deplibs' enable_shared_with_static_runtimes_FC=yes ;; esac ;; darwin* | rhapsody*) archive_cmds_need_lc_FC=no hardcode_direct_FC=no hardcode_automatic_FC=yes hardcode_shlibpath_var_FC=unsupported if test yes = "$lt_cv_ld_force_load"; then whole_archive_flag_spec_FC='`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience $wl-force_load,$conv\"; done; func_echo_all \"$new_convenience\"`' compiler_needs_object_FC=yes else whole_archive_flag_spec_FC='' fi link_all_deplibs_FC=yes allow_undefined_flag_FC=$_lt_dar_allow_undefined case $cc_basename in ifort*|nagfor*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test yes = "$_lt_dar_can_shared"; then output_verbose_link_cmd=func_echo_all archive_cmds_FC="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod$_lt_dsymutil" module_cmds_FC="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags$_lt_dsymutil" archive_expsym_cmds_FC="sed 's|^|_|' < \$export_symbols > \$output_objdir/\$libname-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod$_lt_dar_export_syms$_lt_dsymutil" module_expsym_cmds_FC="sed -e 's|^|_|' < \$export_symbols > \$output_objdir/\$libname-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags$_lt_dar_export_syms$_lt_dsymutil" else ld_shlibs_FC=no fi ;; dgux*) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_shlibpath_var_FC=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2.*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_minus_L_FC=yes hardcode_shlibpath_var_FC=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; hpux9*) if test yes = "$GCC"; then archive_cmds_FC='$RM $output_objdir/$soname~$CC -shared $pic_flag $wl+b $wl$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test "x$output_objdir/$soname" = "x$lib" || mv $output_objdir/$soname $lib' else archive_cmds_FC='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test "x$output_objdir/$soname" = "x$lib" || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes export_dynamic_flag_spec_FC='$wl-E' ;; hpux10*) if test yes,no = "$GCC,$with_gnu_ld"; then archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test no = "$with_gnu_ld"; then hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='$wl-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes fi ;; hpux11*) if test yes,no = "$GCC,$with_gnu_ld"; then case $host_cpu in hppa*64*) archive_cmds_FC='$CC -shared $wl+h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_FC='$CC -b $wl+h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -b $wl+h $wl$soname $wl+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -b $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test no = "$with_gnu_ld"; then hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_FC=no hardcode_shlibpath_var_FC=no ;; *) hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='$wl-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test yes = "$GCC"; then archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. # This should be the same for all languages, so no per-tag cache variable. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the $host_os linker accepts -exported_symbol" >&5 $as_echo_n "checking whether the $host_os linker accepts -exported_symbol... " >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" cat > conftest.$ac_ext <<_ACEOF subroutine foo end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test yes = "$lt_cv_irix_exported_symbol"; then archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi link_all_deplibs_FC=no else archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: inherit_rpath_FC=yes link_all_deplibs_FC=yes ;; linux*) case $cc_basename in tcc*) # Fabrice Bellard et al's Tiny C Compiler ld_shlibs_FC=yes archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' ;; esac ;; netbsd* | netbsdelf*-gnu) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_FC='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; newsos6) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: hardcode_shlibpath_var_FC=no ;; *nto* | *qnx*) ;; openbsd* | bitrig*) if test -f /usr/libexec/ld.so; then hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no hardcode_direct_absolute_FC=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_FC='$wl-rpath,$libdir' export_dynamic_flag_spec_FC='$wl-E' else archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='$wl-rpath,$libdir' fi else ld_shlibs_FC=no fi ;; os2*) hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes allow_undefined_flag_FC=unsupported shrext_cmds=.dll archive_cmds_FC='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' archive_expsym_cmds_FC='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' old_archive_From_new_cmds_FC='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' enable_shared_with_static_runtimes_FC=yes ;; osf3*) if test yes = "$GCC"; then allow_undefined_flag_FC=' $wl-expect_unresolved $wl\*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then allow_undefined_flag_FC=' $wl-expect_unresolved $wl\*' archive_cmds_FC='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds_FC='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_FC='-rpath $libdir' fi archive_cmds_need_lc_FC='no' hardcode_libdir_separator_FC=: ;; 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The import file would start with # the line '#! .'. This would cause the generated library to # depend on '.', always an invalid library. This was fixed in # development snapshots of GCC prior to 3.0. case $host_os in aix4 | aix4.[01] | aix4.[01].*) if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)' echo ' yes ' echo '#endif'; } | $CC -E - | $GREP yes > /dev/null; then : else can_build_shared=no fi ;; esac # Using Import Files as archive members, it is possible to support # filename-based versioning of shared library archives on AIX. While # this would work for both with and without runtime linking, it will # prevent static linking of such archives. So we do filename-based # shared library versioning with .so extension only, which is used # when both runtime linking and shared linking is enabled. # Unfortunately, runtime linking may impact performance, so we do # not want this to be the default eventually. Also, we use the # versioned .so libs for executables only if there is the -brtl # linker flag in LDFLAGS as well, or --with-aix-soname=svr4 only. # To allow for filename-based versioning support, we need to create # libNAME.so.V as an archive file, containing: # *) an Import File, referring to the versioned filename of the # archive as well as the shared archive member, telling the # bitwidth (32 or 64) of that shared object, and providing the # list of exported symbols of that shared object, eventually # decorated with the 'weak' keyword # *) the shared object with the F_LOADONLY flag set, to really avoid # it being seen by the linker. # At run time we better use the real file rather than another symlink, # but for link time we create the symlink libNAME.so -> libNAME.so.V case $with_aix_soname,$aix_use_runtimelinking in # AIX (on Power*) has no versioning support, so currently we cannot hardcode correct # soname into executable. Probably we can add versioning support to # collect2, so additional links can be useful in future. aix,yes) # traditional libtool dynamic_linker='AIX unversionable lib.so' # If using run time linking (on AIX 4.2 or later) use lib.so # instead of lib.a to let people know that these are not # typical AIX shared libraries. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' ;; aix,no) # traditional AIX only dynamic_linker='AIX lib.a(lib.so.V)' # We preserve .a as extension for shared libraries through AIX4.2 # and later when we are not doing run time linking. library_names_spec='$libname$release.a $libname.a' soname_spec='$libname$release$shared_ext$major' ;; svr4,*) # full svr4 only dynamic_linker="AIX lib.so.V($shared_archive_member_spec.o)" library_names_spec='$libname$release$shared_ext$major $libname$shared_ext' # We do not specify a path in Import Files, so LIBPATH fires. shlibpath_overrides_runpath=yes ;; *,yes) # both, prefer svr4 dynamic_linker="AIX lib.so.V($shared_archive_member_spec.o), lib.a(lib.so.V)" library_names_spec='$libname$release$shared_ext$major $libname$shared_ext' # unpreferred sharedlib libNAME.a needs extra handling postinstall_cmds='test -n "$linkname" || linkname="$realname"~func_stripname "" ".so" "$linkname"~$install_shared_prog "$dir/$func_stripname_result.$libext" "$destdir/$func_stripname_result.$libext"~test -z "$tstripme" || test -z "$striplib" || $striplib "$destdir/$func_stripname_result.$libext"' postuninstall_cmds='for n in $library_names $old_library; do :; done~func_stripname "" ".so" "$n"~test "$func_stripname_result" = "$n" || func_append rmfiles " $odir/$func_stripname_result.$libext"' # We do not specify a path in Import Files, so LIBPATH fires. shlibpath_overrides_runpath=yes ;; *,no) # both, prefer aix dynamic_linker="AIX lib.a(lib.so.V), lib.so.V($shared_archive_member_spec.o)" library_names_spec='$libname$release.a $libname.a' soname_spec='$libname$release$shared_ext$major' # unpreferred sharedlib libNAME.so.V and symlink libNAME.so need extra handling postinstall_cmds='test -z "$dlname" || $install_shared_prog $dir/$dlname $destdir/$dlname~test -z "$tstripme" || test -z "$striplib" || $striplib $destdir/$dlname~test -n "$linkname" || linkname=$realname~func_stripname "" ".a" "$linkname"~(cd "$destdir" && $LN_S -f $dlname $func_stripname_result.so)' postuninstall_cmds='test -z "$dlname" || func_append rmfiles " $odir/$dlname"~for n in $old_library $library_names; do :; done~func_stripname "" ".a" "$n"~func_append rmfiles " $odir/$func_stripname_result.so"' ;; esac shlibpath_var=LIBPATH fi ;; amigaos*) case $host_cpu in powerpc) # Since July 2007 AmigaOS4 officially supports .so libraries. # When compiling the executable, add -use-dynld -Lsobjs: to the compileline. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' ;; m68k) library_names_spec='$libname.ixlibrary $libname.a' # Create ${libname}_ixlibrary.a entries in /sys/libs. finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`func_echo_all "$lib" | $SED '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; $RM /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done' ;; esac ;; beos*) library_names_spec='$libname$shared_ext' dynamic_linker="$host_os ld.so" shlibpath_var=LIBRARY_PATH ;; bsdi[45]*) version_type=linux # correct to gnu/linux during the next big refactor need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib" sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib" # the default ld.so.conf also contains /usr/contrib/lib and # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow # libtool to hard-code these into programs ;; 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"$lt_unset" | $SED "$delay_single_quote_subst"`' lt_SP2NL='`$ECHO "$lt_SP2NL" | $SED "$delay_single_quote_subst"`' lt_NL2SP='`$ECHO "$lt_NL2SP" | $SED "$delay_single_quote_subst"`' lt_cv_to_host_file_cmd='`$ECHO "$lt_cv_to_host_file_cmd" | $SED "$delay_single_quote_subst"`' lt_cv_to_tool_file_cmd='`$ECHO "$lt_cv_to_tool_file_cmd" | $SED "$delay_single_quote_subst"`' reload_flag='`$ECHO "$reload_flag" | $SED "$delay_single_quote_subst"`' reload_cmds='`$ECHO "$reload_cmds" | $SED "$delay_single_quote_subst"`' OBJDUMP='`$ECHO "$OBJDUMP" | $SED "$delay_single_quote_subst"`' deplibs_check_method='`$ECHO "$deplibs_check_method" | $SED "$delay_single_quote_subst"`' file_magic_cmd='`$ECHO "$file_magic_cmd" | $SED "$delay_single_quote_subst"`' file_magic_glob='`$ECHO "$file_magic_glob" | $SED "$delay_single_quote_subst"`' want_nocaseglob='`$ECHO "$want_nocaseglob" | $SED "$delay_single_quote_subst"`' DLLTOOL='`$ECHO "$DLLTOOL" | $SED "$delay_single_quote_subst"`' sharedlib_from_linklib_cmd='`$ECHO "$sharedlib_from_linklib_cmd" | $SED "$delay_single_quote_subst"`' AR='`$ECHO "$AR" | $SED "$delay_single_quote_subst"`' AR_FLAGS='`$ECHO "$AR_FLAGS" | $SED "$delay_single_quote_subst"`' archiver_list_spec='`$ECHO "$archiver_list_spec" | $SED "$delay_single_quote_subst"`' STRIP='`$ECHO "$STRIP" | $SED "$delay_single_quote_subst"`' RANLIB='`$ECHO "$RANLIB" | $SED "$delay_single_quote_subst"`' old_postinstall_cmds='`$ECHO "$old_postinstall_cmds" | $SED "$delay_single_quote_subst"`' old_postuninstall_cmds='`$ECHO "$old_postuninstall_cmds" | $SED "$delay_single_quote_subst"`' old_archive_cmds='`$ECHO "$old_archive_cmds" | $SED "$delay_single_quote_subst"`' lock_old_archive_extraction='`$ECHO "$lock_old_archive_extraction" | $SED "$delay_single_quote_subst"`' CC='`$ECHO "$CC" | $SED "$delay_single_quote_subst"`' CFLAGS='`$ECHO "$CFLAGS" | $SED "$delay_single_quote_subst"`' compiler='`$ECHO "$compiler" | $SED "$delay_single_quote_subst"`' GCC='`$ECHO "$GCC" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_pipe='`$ECHO "$lt_cv_sys_global_symbol_pipe" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_cdecl='`$ECHO "$lt_cv_sys_global_symbol_to_cdecl" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_import='`$ECHO "$lt_cv_sys_global_symbol_to_import" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_c_name_address='`$ECHO "$lt_cv_sys_global_symbol_to_c_name_address" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_c_name_address_lib_prefix='`$ECHO "$lt_cv_sys_global_symbol_to_c_name_address_lib_prefix" | $SED "$delay_single_quote_subst"`' lt_cv_nm_interface='`$ECHO "$lt_cv_nm_interface" | $SED "$delay_single_quote_subst"`' nm_file_list_spec='`$ECHO "$nm_file_list_spec" | $SED "$delay_single_quote_subst"`' lt_sysroot='`$ECHO "$lt_sysroot" | $SED "$delay_single_quote_subst"`' lt_cv_truncate_bin='`$ECHO "$lt_cv_truncate_bin" | $SED "$delay_single_quote_subst"`' objdir='`$ECHO "$objdir" | $SED "$delay_single_quote_subst"`' MAGIC_CMD='`$ECHO "$MAGIC_CMD" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag='`$ECHO "$lt_prog_compiler_no_builtin_flag" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic='`$ECHO "$lt_prog_compiler_pic" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl='`$ECHO "$lt_prog_compiler_wl" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static='`$ECHO "$lt_prog_compiler_static" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o='`$ECHO "$lt_cv_prog_compiler_c_o" | $SED "$delay_single_quote_subst"`' need_locks='`$ECHO "$need_locks" | $SED "$delay_single_quote_subst"`' MANIFEST_TOOL='`$ECHO "$MANIFEST_TOOL" | $SED "$delay_single_quote_subst"`' DSYMUTIL='`$ECHO "$DSYMUTIL" | $SED "$delay_single_quote_subst"`' NMEDIT='`$ECHO "$NMEDIT" | $SED "$delay_single_quote_subst"`' LIPO='`$ECHO "$LIPO" | $SED "$delay_single_quote_subst"`' OTOOL='`$ECHO "$OTOOL" | $SED "$delay_single_quote_subst"`' OTOOL64='`$ECHO "$OTOOL64" | $SED "$delay_single_quote_subst"`' libext='`$ECHO "$libext" | $SED "$delay_single_quote_subst"`' shrext_cmds='`$ECHO "$shrext_cmds" | $SED "$delay_single_quote_subst"`' extract_expsyms_cmds='`$ECHO "$extract_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc='`$ECHO "$archive_cmds_need_lc" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes='`$ECHO "$enable_shared_with_static_runtimes" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec='`$ECHO "$export_dynamic_flag_spec" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec='`$ECHO "$whole_archive_flag_spec" | $SED "$delay_single_quote_subst"`' compiler_needs_object='`$ECHO "$compiler_needs_object" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds='`$ECHO "$old_archive_from_new_cmds" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds='`$ECHO "$old_archive_from_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds='`$ECHO "$archive_cmds" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds='`$ECHO "$archive_expsym_cmds" | $SED "$delay_single_quote_subst"`' module_cmds='`$ECHO "$module_cmds" | $SED "$delay_single_quote_subst"`' module_expsym_cmds='`$ECHO "$module_expsym_cmds" | $SED "$delay_single_quote_subst"`' with_gnu_ld='`$ECHO "$with_gnu_ld" | $SED "$delay_single_quote_subst"`' allow_undefined_flag='`$ECHO "$allow_undefined_flag" | $SED "$delay_single_quote_subst"`' no_undefined_flag='`$ECHO "$no_undefined_flag" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec='`$ECHO "$hardcode_libdir_flag_spec" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator='`$ECHO "$hardcode_libdir_separator" | $SED "$delay_single_quote_subst"`' hardcode_direct='`$ECHO "$hardcode_direct" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute='`$ECHO "$hardcode_direct_absolute" | $SED "$delay_single_quote_subst"`' hardcode_minus_L='`$ECHO "$hardcode_minus_L" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var='`$ECHO "$hardcode_shlibpath_var" | $SED "$delay_single_quote_subst"`' hardcode_automatic='`$ECHO "$hardcode_automatic" | $SED "$delay_single_quote_subst"`' inherit_rpath='`$ECHO "$inherit_rpath" | $SED "$delay_single_quote_subst"`' link_all_deplibs='`$ECHO "$link_all_deplibs" | $SED "$delay_single_quote_subst"`' always_export_symbols='`$ECHO "$always_export_symbols" | $SED "$delay_single_quote_subst"`' export_symbols_cmds='`$ECHO "$export_symbols_cmds" | $SED "$delay_single_quote_subst"`' exclude_expsyms='`$ECHO "$exclude_expsyms" | $SED "$delay_single_quote_subst"`' include_expsyms='`$ECHO "$include_expsyms" | $SED "$delay_single_quote_subst"`' prelink_cmds='`$ECHO "$prelink_cmds" | $SED "$delay_single_quote_subst"`' postlink_cmds='`$ECHO "$postlink_cmds" | $SED "$delay_single_quote_subst"`' file_list_spec='`$ECHO "$file_list_spec" | $SED "$delay_single_quote_subst"`' variables_saved_for_relink='`$ECHO "$variables_saved_for_relink" | $SED "$delay_single_quote_subst"`' need_lib_prefix='`$ECHO "$need_lib_prefix" | $SED "$delay_single_quote_subst"`' need_version='`$ECHO "$need_version" | $SED "$delay_single_quote_subst"`' version_type='`$ECHO "$version_type" | $SED "$delay_single_quote_subst"`' runpath_var='`$ECHO "$runpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_var='`$ECHO "$shlibpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_overrides_runpath='`$ECHO "$shlibpath_overrides_runpath" | $SED "$delay_single_quote_subst"`' libname_spec='`$ECHO "$libname_spec" | $SED "$delay_single_quote_subst"`' library_names_spec='`$ECHO "$library_names_spec" | $SED "$delay_single_quote_subst"`' soname_spec='`$ECHO "$soname_spec" | $SED "$delay_single_quote_subst"`' install_override_mode='`$ECHO "$install_override_mode" | $SED "$delay_single_quote_subst"`' postinstall_cmds='`$ECHO "$postinstall_cmds" | $SED "$delay_single_quote_subst"`' postuninstall_cmds='`$ECHO "$postuninstall_cmds" | $SED "$delay_single_quote_subst"`' finish_cmds='`$ECHO "$finish_cmds" | $SED "$delay_single_quote_subst"`' finish_eval='`$ECHO "$finish_eval" | $SED "$delay_single_quote_subst"`' hardcode_into_libs='`$ECHO "$hardcode_into_libs" | $SED "$delay_single_quote_subst"`' sys_lib_search_path_spec='`$ECHO "$sys_lib_search_path_spec" | $SED "$delay_single_quote_subst"`' configure_time_dlsearch_path='`$ECHO "$configure_time_dlsearch_path" | $SED "$delay_single_quote_subst"`' configure_time_lt_sys_library_path='`$ECHO "$configure_time_lt_sys_library_path" | $SED "$delay_single_quote_subst"`' hardcode_action='`$ECHO "$hardcode_action" | $SED "$delay_single_quote_subst"`' enable_dlopen='`$ECHO "$enable_dlopen" | $SED "$delay_single_quote_subst"`' enable_dlopen_self='`$ECHO "$enable_dlopen_self" | $SED "$delay_single_quote_subst"`' enable_dlopen_self_static='`$ECHO "$enable_dlopen_self_static" | $SED "$delay_single_quote_subst"`' old_striplib='`$ECHO "$old_striplib" | $SED "$delay_single_quote_subst"`' striplib='`$ECHO "$striplib" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs='`$ECHO "$compiler_lib_search_dirs" | $SED "$delay_single_quote_subst"`' predep_objects='`$ECHO "$predep_objects" | $SED "$delay_single_quote_subst"`' postdep_objects='`$ECHO "$postdep_objects" | $SED "$delay_single_quote_subst"`' predeps='`$ECHO "$predeps" | $SED "$delay_single_quote_subst"`' postdeps='`$ECHO "$postdeps" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path='`$ECHO "$compiler_lib_search_path" | $SED "$delay_single_quote_subst"`' LD_FC='`$ECHO "$LD_FC" | $SED "$delay_single_quote_subst"`' reload_flag_FC='`$ECHO "$reload_flag_FC" | $SED "$delay_single_quote_subst"`' reload_cmds_FC='`$ECHO "$reload_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_cmds_FC='`$ECHO "$old_archive_cmds_FC" | $SED "$delay_single_quote_subst"`' compiler_FC='`$ECHO "$compiler_FC" | $SED "$delay_single_quote_subst"`' GCC_FC='`$ECHO "$GCC_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag_FC='`$ECHO "$lt_prog_compiler_no_builtin_flag_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic_FC='`$ECHO "$lt_prog_compiler_pic_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl_FC='`$ECHO "$lt_prog_compiler_wl_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static_FC='`$ECHO "$lt_prog_compiler_static_FC" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o_FC='`$ECHO "$lt_cv_prog_compiler_c_o_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc_FC='`$ECHO "$archive_cmds_need_lc_FC" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes_FC='`$ECHO "$enable_shared_with_static_runtimes_FC" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec_FC='`$ECHO "$export_dynamic_flag_spec_FC" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec_FC='`$ECHO "$whole_archive_flag_spec_FC" | $SED "$delay_single_quote_subst"`' compiler_needs_object_FC='`$ECHO "$compiler_needs_object_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds_FC='`$ECHO "$old_archive_from_new_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds_FC='`$ECHO "$old_archive_from_expsyms_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_FC='`$ECHO "$archive_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds_FC='`$ECHO "$archive_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' module_cmds_FC='`$ECHO "$module_cmds_FC" | $SED "$delay_single_quote_subst"`' module_expsym_cmds_FC='`$ECHO "$module_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' with_gnu_ld_FC='`$ECHO "$with_gnu_ld_FC" | $SED "$delay_single_quote_subst"`' allow_undefined_flag_FC='`$ECHO "$allow_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' no_undefined_flag_FC='`$ECHO "$no_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec_FC='`$ECHO "$hardcode_libdir_flag_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator_FC='`$ECHO "$hardcode_libdir_separator_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_FC='`$ECHO "$hardcode_direct_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute_FC='`$ECHO "$hardcode_direct_absolute_FC" | $SED "$delay_single_quote_subst"`' hardcode_minus_L_FC='`$ECHO "$hardcode_minus_L_FC" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var_FC='`$ECHO "$hardcode_shlibpath_var_FC" | $SED "$delay_single_quote_subst"`' hardcode_automatic_FC='`$ECHO "$hardcode_automatic_FC" | $SED "$delay_single_quote_subst"`' inherit_rpath_FC='`$ECHO "$inherit_rpath_FC" | $SED "$delay_single_quote_subst"`' link_all_deplibs_FC='`$ECHO "$link_all_deplibs_FC" | $SED "$delay_single_quote_subst"`' always_export_symbols_FC='`$ECHO "$always_export_symbols_FC" | $SED "$delay_single_quote_subst"`' export_symbols_cmds_FC='`$ECHO "$export_symbols_cmds_FC" | $SED "$delay_single_quote_subst"`' exclude_expsyms_FC='`$ECHO "$exclude_expsyms_FC" | $SED "$delay_single_quote_subst"`' include_expsyms_FC='`$ECHO "$include_expsyms_FC" | $SED "$delay_single_quote_subst"`' prelink_cmds_FC='`$ECHO "$prelink_cmds_FC" | $SED "$delay_single_quote_subst"`' postlink_cmds_FC='`$ECHO "$postlink_cmds_FC" | $SED "$delay_single_quote_subst"`' file_list_spec_FC='`$ECHO "$file_list_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_action_FC='`$ECHO "$hardcode_action_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs_FC='`$ECHO "$compiler_lib_search_dirs_FC" | $SED "$delay_single_quote_subst"`' predep_objects_FC='`$ECHO "$predep_objects_FC" | $SED "$delay_single_quote_subst"`' postdep_objects_FC='`$ECHO "$postdep_objects_FC" | $SED "$delay_single_quote_subst"`' predeps_FC='`$ECHO "$predeps_FC" | $SED "$delay_single_quote_subst"`' postdeps_FC='`$ECHO "$postdeps_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path_FC='`$ECHO "$compiler_lib_search_path_FC" | $SED "$delay_single_quote_subst"`' LTCC='$LTCC' LTCFLAGS='$LTCFLAGS' compiler='$compiler_DEFAULT' # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } # Quote evaled strings. for var in SHELL \ ECHO \ PATH_SEPARATOR \ SED \ GREP \ EGREP \ FGREP \ LD \ NM \ LN_S \ lt_SP2NL \ lt_NL2SP \ reload_flag \ OBJDUMP \ deplibs_check_method \ file_magic_cmd \ file_magic_glob \ want_nocaseglob \ DLLTOOL \ sharedlib_from_linklib_cmd \ AR \ AR_FLAGS \ archiver_list_spec \ STRIP \ RANLIB \ CC \ CFLAGS \ compiler \ lt_cv_sys_global_symbol_pipe \ lt_cv_sys_global_symbol_to_cdecl \ lt_cv_sys_global_symbol_to_import \ lt_cv_sys_global_symbol_to_c_name_address \ lt_cv_sys_global_symbol_to_c_name_address_lib_prefix \ lt_cv_nm_interface \ nm_file_list_spec \ lt_cv_truncate_bin \ lt_prog_compiler_no_builtin_flag \ lt_prog_compiler_pic \ lt_prog_compiler_wl \ lt_prog_compiler_static \ lt_cv_prog_compiler_c_o \ need_locks \ MANIFEST_TOOL \ DSYMUTIL \ NMEDIT \ LIPO \ OTOOL \ OTOOL64 \ shrext_cmds \ export_dynamic_flag_spec \ whole_archive_flag_spec \ compiler_needs_object \ with_gnu_ld \ allow_undefined_flag \ no_undefined_flag \ hardcode_libdir_flag_spec \ hardcode_libdir_separator \ exclude_expsyms \ include_expsyms \ file_list_spec \ variables_saved_for_relink \ libname_spec \ library_names_spec \ soname_spec \ install_override_mode \ finish_eval \ old_striplib \ striplib \ compiler_lib_search_dirs \ predep_objects \ postdep_objects \ predeps \ postdeps \ compiler_lib_search_path \ LD_FC \ reload_flag_FC \ compiler_FC \ lt_prog_compiler_no_builtin_flag_FC \ lt_prog_compiler_pic_FC \ lt_prog_compiler_wl_FC \ lt_prog_compiler_static_FC \ lt_cv_prog_compiler_c_o_FC \ export_dynamic_flag_spec_FC \ whole_archive_flag_spec_FC \ compiler_needs_object_FC \ with_gnu_ld_FC \ allow_undefined_flag_FC \ no_undefined_flag_FC \ hardcode_libdir_flag_spec_FC \ hardcode_libdir_separator_FC \ exclude_expsyms_FC \ include_expsyms_FC \ file_list_spec_FC \ compiler_lib_search_dirs_FC \ predep_objects_FC \ postdep_objects_FC \ predeps_FC \ postdeps_FC \ compiler_lib_search_path_FC; do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[\\\\\\\`\\"\\\$]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED \\"\\\$sed_quote_subst\\"\\\`\\\\\\"" ## exclude from sc_prohibit_nested_quotes ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done # Double-quote double-evaled strings. for var in reload_cmds \ old_postinstall_cmds \ old_postuninstall_cmds \ old_archive_cmds \ extract_expsyms_cmds \ old_archive_from_new_cmds \ old_archive_from_expsyms_cmds \ archive_cmds \ archive_expsym_cmds \ module_cmds \ module_expsym_cmds \ export_symbols_cmds \ prelink_cmds \ postlink_cmds \ postinstall_cmds \ postuninstall_cmds \ finish_cmds \ sys_lib_search_path_spec \ configure_time_dlsearch_path \ configure_time_lt_sys_library_path \ reload_cmds_FC \ old_archive_cmds_FC \ old_archive_from_new_cmds_FC \ old_archive_from_expsyms_cmds_FC \ 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When coming back to configure, we # need to make the FD available again. if test "$no_create" != yes; then ac_cs_success=: ac_config_status_args= test "$silent" = yes && ac_config_status_args="$ac_config_status_args --quiet" exec 5>/dev/null $SHELL $CONFIG_STATUS $ac_config_status_args || ac_cs_success=false exec 5>>config.log # Use ||, not &&, to avoid exiting from the if with $? = 1, which # would make configure fail if this is the last instruction. $ac_cs_success || as_fn_exit 1 fi if test -n "$ac_unrecognized_opts" && test "$enable_option_checking" != no; then { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unrecognized options: $ac_unrecognized_opts" >&5 $as_echo "$as_me: WARNING: unrecognized options: $ac_unrecognized_opts" >&2;} fi echo \ "------------------------------------------------- ${PACKAGE_NAME} Version ${PACKAGE_VERSION} ${GIT_HASH} ${TREXIO_DEVEL} Prefix ........: ${prefix} CC ............: ${CC} CPPFLAGS ......: ${CPPFLAGS} CFLAGS ........: ${CFLAGS} FC ............: ${FC} FCFLAGS .......: ${FCFLAGS} LDFLAGS .......: ${LDFLAGS} LIBS ..........: ${LIBS} Package features: Compilation with HDF5 ..: ${with_hdf5} HDF5 version ...........: ${HDF5_VERSION} Now type 'make []' where the optional is: all - build C library and Fortran binding check - run unit tests install - install the library --------------------------------------------------" trexio-2.2.3/Makefile.am0000664000175100017510000002076414315263623012027 00000000000000# TREXIO - TREX Input/Output library # # BSD 3-Clause License # # Copyright (c) 2020, TREX Center of Excellence # All rights reserved. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # # 1. Redistributions of source code must retain the above copyright notice, this # list of conditions and the following disclaimer. # # 2. Redistributions in binary form must reproduce the above copyright notice, # this list of conditions and the following disclaimer in the documentation # and/or other materials provided with the distribution. # # 3. Neither the name of the copyright holder nor the names of its # contributors may be used to endorse or promote products derived from # this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" # AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE # IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE # DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE # FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL # DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR # SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. # =============== SETTINGS =============== # ACLOCAL_AMFLAGS = -I m4 CLEANFILES = trexio.mod if HAVE_FORTRAN BUILT_SOURCES = trexio.mod else BUILT_SOURCES = endif EXTRA_DIST = .git_hash PACKAGE_VERSION = @PACKAGE_VERSION@ SUBDIRS = pkgconfigdir = $(libdir)/pkgconfig pkgconfig_DATA = pkgconfig/trexio.pc # =============== BUILD =============== # trexio_h = include/trexio.h include_HEADERS = $(trexio_h) if HAVE_FORTRAN trexio_f = include/trexio_f.f90 include_HEADERS += $(trexio_f) endif AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include lib_LTLIBRARIES = src/libtrexio.la SOURCES = \ src/trexio.c \ src/trexio_private.h \ src/trexio_s.h \ src/trexio_text.c \ src/trexio_text.h if HAVE_HDF5 SOURCES += src/trexio_hdf5.c \ src/trexio_hdf5.h endif ORG_FILES = \ src/templates_front/templator_front.org \ src/templates_text/templator_text.org \ src/templates_hdf5/templator_hdf5.org \ trex.org src_libtrexio_la_SOURCES = $(trexio_h) $(SOURCES) # Include CMake-related files in the distribution. EXTRA_DIST += CMakeLists.txt \ src/CMakeLists.txt \ tests/CMakeLists.txt \ cmake/cmake_uninstall.cmake.in \ cmake/FindTREXIO.cmake # =============== TESTS =============== # TESTS_C = \ tests/open_text \ tests/io_num_text \ tests/io_dset_float_text \ tests/io_dset_int_text \ tests/io_dset_sparse_text \ tests/io_determinant_text \ tests/io_safe_dset_float_text \ tests/io_str_text \ tests/io_dset_str_text \ tests/delete_group_text \ tests/overwrite_all_text \ tests/io_all \ tests/pre_close if HAVE_HDF5 TESTS_C += \ tests/open_hdf5 \ tests/io_num_hdf5 \ tests/io_dset_float_hdf5 \ tests/io_dset_int_hdf5 \ tests/io_dset_sparse_hdf5 \ tests/io_determinant_hdf5 \ tests/io_safe_dset_float_hdf5 \ tests/io_str_hdf5 \ tests/io_dset_str_hdf5 \ tests/delete_group_hdf5 \ tests/overwrite_all_hdf5 endif TESTS = $(TESTS_C) if HAVE_FORTRAN TESTS_F = tests/test_f TESTS += $(TESTS_F) endif check_PROGRAMS = $(TESTS) # specify common LDADD options for all tests LDADD = src/libtrexio.la if HAVE_FORTRAN test_trexio_f = tests/trexio_f.f90 $(test_trexio_f): $(trexio_f) cp $(trexio_f) $(test_trexio_f) trexio.mod: tests/trexio_f.o tests_test_f_SOURCES = $(test_trexio_f) tests/test_f.f90 endif clean-local: -rm -rf -- *.dir/ *.h5 __pycache__/ # =============== GUIX MANIFEST =============== # trexio_scm = $(srcdir)/tools/trexio.scm EXTRA_DIST += $(trexio_scm) # =============== DOCUMENTATION =============== # HTML_TANGLED = docs/index.html \ docs/examples.html \ docs/templator_hdf5.html \ docs/trex.html \ docs/README.html \ docs/templator_front.html \ docs/templator_text.html htmldir = $(docdir) # This $(htmlizer) file and the corresponding target rule allow to avoid circular dependency, # which was introduced before to force htmlization of org-mode files. # The circular dependency did not impose issues on GNU make but produced errors on bmake. htmlizer = docs/.htmlizer HTML_FILES = $(HTML_TANGLED) \ docs/trexio.css \ docs/tutorial_benzene.html \ $(htmlizer) dist_html_DATA = $(HTML_FILES) $(HTML_TANGLED): $(htmlizer) html-local: $(dist_html_DATA) doc: html-local # =============== DEBIAN =============== # # Include files needed to produce the debian package. DEB_FILES = \ helpers-debian/changelog \ helpers-debian/compat \ helpers-debian/control \ helpers-debian/copyright \ helpers-debian/rules \ helpers-debian/source \ helpers-debian/libtrexio0.install \ helpers-debian/libtrexio-dev.install \ helpers-debian/source \ helpers-debian/README.source EXTRA_DIST += $(DEB_FILES) debian_from_dist: $(DEB_FILES) $(SOURCES) $(trexio_h) cp ../trexio-$(PACKAGE_VERSION).tar.gz ../libtrexio_$(PACKAGE_VERSION).orig.tar.gz debuild # =============== DEVELOPER MODE =============== # SWIG = @SWIG@ HDF5_LDFLAGS = @HDF5_LDFLAGS@ HDF5_CFLAGS = @HDF5_CFLAGS@ HDF5_CPPFLAGS = @HDF5_CPPFLAGS@ if TREXIO_DEVEL CLEANFILES += $(SOURCES) $(trexio_h) $(HTML_TANGLED) $(htmlizer) .git_hash BUILT_SOURCES += $(SOURCES) $(trexio_h) if HAVE_FORTRAN CLEANFILES += $(trexio_f) BUILT_SOURCES += $(trexio_f) $(test_trexio_f) $(trexio_f): $(trexio_h) endif .git_hash: FORCE git log | head -1 | cut -d ' ' -f 2 > .git_hash all: .git_hash GENERATOR_FILES = $(srcdir)/tools/generator.py \ $(srcdir)/tools/generator_tools.py $(SOURCES): $(trexio_h) src/trexio.c: $(trexio_h) $(trexio_h): $(ORG_FILES) $(GENERATOR_FILES) cd $(srcdir)/tools && ./build_trexio.sh $(htmlizer): $(ORG_FILES) $(srcdir)/src/README.org touch $(htmlizer) cd $(srcdir)/tools && ./build_doc.sh cppcheck: cppcheck.out cat cppcheck.out cppcheck.out: $(trexio_h) cd src/ && \ cppcheck --addon=cert -q --error-exitcode=0 \ --enable=all \ --language=c --std=c99 -rp --platform=unix64 \ -I../include *.c *.h 2>../$@ ################# # OCaml binding # ################# ocaml/trexio/_build/default/lib/trexio.cma: $(MAKE) -C ocaml/trexio ocaml: ocaml/trexio/_build/default/lib/trexio.cma ocaml-install: ocaml/trexio/_build/default/lib/trexio.cma opam install ocaml/trexio ################## # Python binding # ################## setup_py = $(srcdir)/python/setup.py setup_cfg = $(srcdir)/python/setup.cfg pytrexio_py = $(srcdir)/python/pytrexio/pytrexio.py trexio_py = $(srcdir)/python/trexio.py TEST_PY = python/test/test_api.py pytrexio_c = $(srcdir)/src/pytrexio_wrap.c pytrexio_i = $(srcdir)/src/pytrexio.i numpy_i = $(srcdir)/src/numpy.i python-test: $(TEST_PY) python3 -m pytest -v $(TEST_PY) $(RM) -r -- __pycache__ $(RM) -f -- test_file_py.h5 unsafe_test_file_py.h5 python-install: $(pytrexio_py) $(setup_py) $(setup_cfg) cd python && \ ./install_pytrexio.sh $(HDF5_CFLAGS) $(HDF5_CPPFLAGS) $(HDF5_LDFLAGS) python-sdist: $(pytrexio_py) $(setup_py) $(setup_cfg) cd python && \ python3 -m build --sdist $(pytrexio_py): $(pytrexio_c) cd tools && ./prepare_python.sh # Build Python module and C wrapper code for TREXIO using SWIG # [?] swig -python -threads pytrexio.i ----> Add thread support for all the interface $(pytrexio_c): $(ORG_FILES) $(GENERATOR_FILES) $(trexio_h) $(pytrexio_i) $(numpy_i) @if [[ $(SWIG).x != ".x" ]] ; then \ cp $(trexio_h) src/ ; \ cd src/ && \ $(SWIG) -python -py3 -o pytrexio_wrap.c pytrexio.i ; \ $(RM) -- src/trexio.h ;\ else echo "Error: SWIG is not installed" ; \ exit 1 ; \ fi $(numpy_i): wget https://raw.githubusercontent.com/numpy/numpy/main/tools/swig/numpy.i -O $(numpy_i) check-numpy: cd tools && ./check_numpy_i.sh CLEANFILES += $(pytrexio_c) \ $(pytrexio_py) \ $(trexio_py) \ python/src/*.c \ python/src/*.h .PHONY: cppcheck python-test python-install python-sdist check-numpy FORCE ocaml endif trexio-2.2.3/.git_hash0000664000175100017510000000005114315263734011550 000000000000008cc4f848f5419534388b33840d4374653a5d8ead trexio-2.2.3/tools/0000775000175100017510000000000014315264001011171 500000000000000trexio-2.2.3/tools/trexio.scm0000664000175100017510000000444314314565724013153 00000000000000(define-module (trexio) #:use-module (guix packages) #:use-module (gnu packages pkg-config) #:use-module (gnu packages glib) #:use-module (gnu packages gcc) #:use-module (gnu packages autotools) #:use-module (gnu packages maths) ;; contains hdf5 #:use-module (guix download) #:use-module (guix build-system gnu) #:use-module (guix licenses)) (define-public trexio-2.0 (package (name "trexio") (version "2.0") (source (origin (method url-fetch) (uri (string-append "https://github.com/TREX-CoE/trexio/releases/download/v" version "/trexio-" version ".0" ".tar.gz")) (sha256 (base32 ;; the hash below is produced by guix download "1d2cn4w2r9gfid5b9wrq9q290kqdnbjdmvli76s1i5r58kdg5vkf" )))) (build-system gnu-build-system) (arguments '(#:configure-flags '("--enable-silent-rules"))) (inputs `(("hdf5" ,hdf5) ("gfortran", gfortran))) (synopsis "TREX I/O library") (description "The TREXIO library defines a standard format for storing wave functions, together with an C-compatible API such that it can be easily used in any programming language.") (home-page "https://trex-coe.github.io/trexio") (license bsd-3))) (define-public trexio-2.1 (package/inherit trexio-2.0 (version "2.1.0") (source (origin (method url-fetch) (uri (string-append "https://github.com/TREX-CoE/trexio/releases/download/v" version "/trexio-" version ".tar.gz")) (sha256 (base32 ;; the hash below is produced by guix download "10syfw4mq3wpp9anahmxnm7660bm1ya5xd9l5njai3xr8g4nca13" )))))) (define-public trexio-2.2 (package/inherit trexio-2.0 (version "2.2.0") (source (origin (method url-fetch) (uri (string-append "https://github.com/TREX-CoE/trexio/releases/download/v" version "/trexio-" version ".tar.gz")) (sha256 (base32 ;; the hash below is produced by guix download "1n9n1gbk5hgvg73am991xrv7ap002rz719a3nvh8m8ff9x10qd76" )))))) (define-public trexio ;; Default version of TREXIO. trexio-2.2) trexio trexio-2.2.3/COPYING0000664000175100017510000000277514277417245011040 00000000000000BSD 3-Clause License Copyright (c) 2021, TREX Center of Excellence All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. trexio-2.2.3/src/0000775000175100017510000000000014315264001010620 500000000000000trexio-2.2.3/src/trexio_text.h0000664000175100017510000014517014315263733013312 00000000000000/* This file was generated from the trexio.org org-mode file. To generate it, open trexio.org in Emacs and execute M-x org-babel-tangle */ #ifndef TREXIO_TEXT_H #define TREXIO_TEXT_H #include "trexio.h" #include "trexio_private.h" #include "trexio_s.h" #include #include #include #include #include #include #include #include #include #include typedef struct metadata_s { int64_t metadata_code_num; int64_t metadata_author_num; int64_t metadata_unsafe; char** metadata_code; char** metadata_author; uint64_t dims_metadata_code[16]; uint64_t dims_metadata_author[16]; uint64_t len_metadata_package_version; uint64_t len_metadata_description; uint32_t rank_metadata_code; uint32_t rank_metadata_author; uint32_t to_flush; bool metadata_code_num_isSet; bool metadata_author_num_isSet; bool metadata_unsafe_isSet; char* metadata_package_version; char* metadata_description; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } metadata_t; typedef struct electron_s { int64_t electron_num; int64_t electron_up_num; int64_t electron_dn_num; uint32_t to_flush; bool electron_num_isSet; bool electron_up_num_isSet; bool electron_dn_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } electron_t; typedef struct nucleus_s { int64_t nucleus_num; double nucleus_repulsion; double* nucleus_charge; double* nucleus_coord; char** nucleus_label; uint64_t dims_nucleus_charge[16]; uint64_t dims_nucleus_coord[16]; uint64_t dims_nucleus_label[16]; uint64_t len_nucleus_point_group; uint32_t rank_nucleus_charge; uint32_t rank_nucleus_coord; uint32_t rank_nucleus_label; uint32_t to_flush; bool nucleus_num_isSet; bool nucleus_repulsion_isSet; char* nucleus_point_group; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } nucleus_t; typedef struct ecp_s { int64_t ecp_num; int64_t* ecp_max_ang_mom_plus_1; int64_t* ecp_z_core; int64_t* ecp_ang_mom; int64_t* ecp_nucleus_index; double* ecp_exponent; double* ecp_coefficient; int64_t* ecp_power; uint64_t dims_ecp_max_ang_mom_plus_1[16]; uint64_t dims_ecp_z_core[16]; uint64_t dims_ecp_ang_mom[16]; uint64_t dims_ecp_nucleus_index[16]; uint64_t dims_ecp_exponent[16]; uint64_t dims_ecp_coefficient[16]; uint64_t dims_ecp_power[16]; uint32_t rank_ecp_max_ang_mom_plus_1; uint32_t rank_ecp_z_core; uint32_t rank_ecp_ang_mom; uint32_t rank_ecp_nucleus_index; uint32_t rank_ecp_exponent; uint32_t rank_ecp_coefficient; uint32_t rank_ecp_power; uint32_t to_flush; bool ecp_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } ecp_t; typedef struct basis_s { int64_t basis_prim_num; int64_t basis_shell_num; int64_t* basis_nucleus_index; int64_t* basis_shell_ang_mom; double* basis_shell_factor; int64_t* basis_shell_index; double* basis_exponent; double* basis_coefficient; double* basis_prim_factor; uint64_t dims_basis_nucleus_index[16]; uint64_t dims_basis_shell_ang_mom[16]; uint64_t dims_basis_shell_factor[16]; uint64_t dims_basis_shell_index[16]; uint64_t dims_basis_exponent[16]; uint64_t dims_basis_coefficient[16]; uint64_t dims_basis_prim_factor[16]; uint64_t len_basis_type; uint32_t rank_basis_nucleus_index; uint32_t rank_basis_shell_ang_mom; uint32_t rank_basis_shell_factor; uint32_t rank_basis_shell_index; uint32_t rank_basis_exponent; uint32_t rank_basis_coefficient; uint32_t rank_basis_prim_factor; uint32_t to_flush; bool basis_prim_num_isSet; bool basis_shell_num_isSet; char* basis_type; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } basis_t; typedef struct ao_s { int64_t ao_cartesian; int64_t ao_num; int64_t* ao_shell; double* ao_normalization; uint64_t dims_ao_shell[16]; uint64_t dims_ao_normalization[16]; uint32_t rank_ao_shell; uint32_t rank_ao_normalization; uint32_t to_flush; bool ao_cartesian_isSet; bool ao_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } ao_t; typedef struct ao_1e_int_s { double* ao_1e_int_overlap; double* ao_1e_int_kinetic; double* ao_1e_int_potential_n_e; double* ao_1e_int_ecp; double* ao_1e_int_core_hamiltonian; double* ao_1e_int_overlap_im; double* ao_1e_int_kinetic_im; double* ao_1e_int_potential_n_e_im; double* ao_1e_int_ecp_im; double* ao_1e_int_core_hamiltonian_im; uint64_t dims_ao_1e_int_overlap[16]; uint64_t dims_ao_1e_int_kinetic[16]; uint64_t dims_ao_1e_int_potential_n_e[16]; uint64_t dims_ao_1e_int_ecp[16]; uint64_t dims_ao_1e_int_core_hamiltonian[16]; uint64_t dims_ao_1e_int_overlap_im[16]; uint64_t dims_ao_1e_int_kinetic_im[16]; uint64_t dims_ao_1e_int_potential_n_e_im[16]; uint64_t dims_ao_1e_int_ecp_im[16]; uint64_t dims_ao_1e_int_core_hamiltonian_im[16]; uint32_t rank_ao_1e_int_overlap; uint32_t rank_ao_1e_int_kinetic; uint32_t rank_ao_1e_int_potential_n_e; uint32_t rank_ao_1e_int_ecp; uint32_t rank_ao_1e_int_core_hamiltonian; uint32_t rank_ao_1e_int_overlap_im; uint32_t rank_ao_1e_int_kinetic_im; uint32_t rank_ao_1e_int_potential_n_e_im; uint32_t rank_ao_1e_int_ecp_im; uint32_t rank_ao_1e_int_core_hamiltonian_im; uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } ao_1e_int_t; typedef struct ao_2e_int_s { uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } ao_2e_int_t; typedef struct mo_s { int64_t mo_num; double* mo_coefficient; double* mo_coefficient_im; double* mo_occupation; double* mo_energy; int64_t* mo_spin; char** mo_class; char** mo_symmetry; uint64_t dims_mo_coefficient[16]; uint64_t dims_mo_coefficient_im[16]; uint64_t dims_mo_occupation[16]; uint64_t dims_mo_energy[16]; uint64_t dims_mo_spin[16]; uint64_t dims_mo_class[16]; uint64_t dims_mo_symmetry[16]; uint64_t len_mo_type; uint32_t rank_mo_coefficient; uint32_t rank_mo_coefficient_im; uint32_t rank_mo_occupation; uint32_t rank_mo_energy; uint32_t rank_mo_spin; uint32_t rank_mo_class; uint32_t rank_mo_symmetry; uint32_t to_flush; bool mo_num_isSet; char* mo_type; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } mo_t; typedef struct mo_1e_int_s { double* mo_1e_int_overlap; double* mo_1e_int_kinetic; double* mo_1e_int_potential_n_e; double* mo_1e_int_ecp; double* mo_1e_int_core_hamiltonian; double* mo_1e_int_overlap_im; double* mo_1e_int_kinetic_im; double* mo_1e_int_potential_n_e_im; double* mo_1e_int_ecp_im; double* mo_1e_int_core_hamiltonian_im; uint64_t dims_mo_1e_int_overlap[16]; uint64_t dims_mo_1e_int_kinetic[16]; uint64_t dims_mo_1e_int_potential_n_e[16]; uint64_t dims_mo_1e_int_ecp[16]; uint64_t dims_mo_1e_int_core_hamiltonian[16]; uint64_t dims_mo_1e_int_overlap_im[16]; uint64_t dims_mo_1e_int_kinetic_im[16]; uint64_t dims_mo_1e_int_potential_n_e_im[16]; uint64_t dims_mo_1e_int_ecp_im[16]; uint64_t dims_mo_1e_int_core_hamiltonian_im[16]; uint32_t rank_mo_1e_int_overlap; uint32_t rank_mo_1e_int_kinetic; uint32_t rank_mo_1e_int_potential_n_e; uint32_t rank_mo_1e_int_ecp; uint32_t rank_mo_1e_int_core_hamiltonian; uint32_t rank_mo_1e_int_overlap_im; uint32_t rank_mo_1e_int_kinetic_im; uint32_t rank_mo_1e_int_potential_n_e_im; uint32_t rank_mo_1e_int_ecp_im; uint32_t rank_mo_1e_int_core_hamiltonian_im; uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } mo_1e_int_t; typedef struct mo_2e_int_s { uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } mo_2e_int_t; typedef struct determinant_s { int64_t determinant_num; uint32_t to_flush; bool determinant_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } determinant_t; typedef struct csf_s { int64_t csf_num; uint32_t to_flush; bool csf_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } csf_t; typedef struct state_s { int64_t state_num; char** state_label; uint64_t dims_state_label[16]; uint32_t rank_state_label; uint32_t to_flush; bool state_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } state_t; typedef struct rdm_s { double* rdm_1e; double* rdm_1e_up; double* rdm_1e_dn; uint64_t dims_rdm_1e[16]; uint64_t dims_rdm_1e_up[16]; uint64_t dims_rdm_1e_dn[16]; uint32_t rank_rdm_1e; uint32_t rank_rdm_1e_up; uint32_t rank_rdm_1e_dn; uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } rdm_t; typedef struct cell_s { double* cell_a; double* cell_b; double* cell_c; uint64_t dims_cell_a[16]; uint64_t dims_cell_b[16]; uint64_t dims_cell_c[16]; uint32_t rank_cell_a; uint32_t rank_cell_b; uint32_t rank_cell_c; uint32_t to_flush; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } cell_t; typedef struct pbc_s { int64_t pbc_periodic; double* pbc_k_point; uint64_t dims_pbc_k_point[16]; uint32_t rank_pbc_k_point; uint32_t to_flush; bool pbc_periodic_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } pbc_t; typedef struct qmc_s { int64_t qmc_num; double* qmc_point; double* qmc_psi; double* qmc_e_loc; uint64_t dims_qmc_point[16]; uint64_t dims_qmc_psi[16]; uint64_t dims_qmc_e_loc[16]; uint32_t rank_qmc_point; uint32_t rank_qmc_psi; uint32_t rank_qmc_e_loc; uint32_t to_flush; bool qmc_num_isSet; char file_name[TREXIO_MAX_FILENAME_LENGTH]; } qmc_t; typedef struct trexio_text_s { trexio_t parent ; metadata_t* metadata; electron_t* electron; nucleus_t* nucleus; ecp_t* ecp; basis_t* basis; ao_t* ao; ao_1e_int_t* ao_1e_int; ao_2e_int_t* ao_2e_int; mo_t* mo; mo_1e_int_t* mo_1e_int; mo_2e_int_t* mo_2e_int; determinant_t* determinant; csf_t* csf; state_t* state; rdm_t* rdm; cell_t* cell; pbc_t* pbc; qmc_t* qmc; int lock_file; } trexio_text_t; trexio_exit_code trexio_text_init(trexio_t* const file); trexio_exit_code trexio_text_inquire(const char* file_name); trexio_exit_code trexio_text_deinit(trexio_t* const file); trexio_exit_code trexio_text_lock(trexio_t* const file); trexio_exit_code trexio_text_unlock(trexio_t* const file); trexio_exit_code trexio_text_flush(trexio_t* const file); bool trexio_text_file_exists(const char* file_name); trexio_exit_code trexio_text_has_determinant_list(trexio_t* const file); trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, int64_t* const list); trexio_exit_code trexio_text_write_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const int64_t* list); trexio_exit_code trexio_text_has_determinant_coefficient(trexio_t* const file); trexio_exit_code trexio_text_read_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, double* const coeff); trexio_exit_code trexio_text_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const double* coeff); trexio_exit_code trexio_text_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_metadata(trexio_t* const file); trexio_exit_code trexio_text_has_electron(trexio_t* const file); trexio_exit_code trexio_text_has_nucleus(trexio_t* const file); trexio_exit_code trexio_text_has_ecp(trexio_t* const file); trexio_exit_code trexio_text_has_basis(trexio_t* const file); trexio_exit_code trexio_text_has_ao(trexio_t* const file); trexio_exit_code trexio_text_has_ao_1e_int(trexio_t* const file); trexio_exit_code trexio_text_has_ao_2e_int(trexio_t* const file); trexio_exit_code trexio_text_has_mo(trexio_t* const file); trexio_exit_code trexio_text_has_mo_1e_int(trexio_t* const file); trexio_exit_code trexio_text_has_mo_2e_int(trexio_t* const file); trexio_exit_code trexio_text_has_determinant(trexio_t* const file); trexio_exit_code trexio_text_has_csf(trexio_t* const file); trexio_exit_code trexio_text_has_state(trexio_t* const file); trexio_exit_code trexio_text_has_rdm(trexio_t* const file); trexio_exit_code trexio_text_has_cell(trexio_t* const file); trexio_exit_code trexio_text_has_pbc(trexio_t* const file); trexio_exit_code trexio_text_has_qmc(trexio_t* const file); trexio_exit_code trexio_text_free_metadata(trexio_text_t* const file); trexio_exit_code trexio_text_free_electron(trexio_text_t* const file); trexio_exit_code trexio_text_free_nucleus(trexio_text_t* const file); trexio_exit_code trexio_text_free_ecp(trexio_text_t* const file); trexio_exit_code trexio_text_free_basis(trexio_text_t* const file); trexio_exit_code trexio_text_free_ao(trexio_text_t* const file); trexio_exit_code trexio_text_free_ao_1e_int(trexio_text_t* const file); trexio_exit_code trexio_text_free_ao_2e_int(trexio_text_t* const file); trexio_exit_code trexio_text_free_mo(trexio_text_t* const file); trexio_exit_code trexio_text_free_mo_1e_int(trexio_text_t* const file); trexio_exit_code trexio_text_free_mo_2e_int(trexio_text_t* const file); trexio_exit_code trexio_text_free_determinant(trexio_text_t* const file); trexio_exit_code trexio_text_free_csf(trexio_text_t* const file); trexio_exit_code trexio_text_free_state(trexio_text_t* const file); trexio_exit_code trexio_text_free_rdm(trexio_text_t* const file); trexio_exit_code trexio_text_free_cell(trexio_text_t* const file); trexio_exit_code trexio_text_free_pbc(trexio_text_t* const file); trexio_exit_code trexio_text_free_qmc(trexio_text_t* const file); metadata_t* trexio_text_read_metadata(trexio_text_t* const file); electron_t* trexio_text_read_electron(trexio_text_t* const file); nucleus_t* trexio_text_read_nucleus(trexio_text_t* const file); ecp_t* trexio_text_read_ecp(trexio_text_t* const file); basis_t* trexio_text_read_basis(trexio_text_t* const file); ao_t* trexio_text_read_ao(trexio_text_t* const file); ao_1e_int_t* trexio_text_read_ao_1e_int(trexio_text_t* const file); ao_2e_int_t* trexio_text_read_ao_2e_int(trexio_text_t* const file); mo_t* trexio_text_read_mo(trexio_text_t* const file); mo_1e_int_t* trexio_text_read_mo_1e_int(trexio_text_t* const file); mo_2e_int_t* trexio_text_read_mo_2e_int(trexio_text_t* const file); determinant_t* trexio_text_read_determinant(trexio_text_t* const file); csf_t* trexio_text_read_csf(trexio_text_t* const file); state_t* trexio_text_read_state(trexio_text_t* const file); rdm_t* trexio_text_read_rdm(trexio_text_t* const file); cell_t* trexio_text_read_cell(trexio_text_t* const file); pbc_t* trexio_text_read_pbc(trexio_text_t* const file); qmc_t* trexio_text_read_qmc(trexio_text_t* const file); trexio_exit_code trexio_text_flush_metadata(trexio_text_t* const file); trexio_exit_code trexio_text_flush_electron(trexio_text_t* const file); trexio_exit_code trexio_text_flush_nucleus(trexio_text_t* const file); trexio_exit_code trexio_text_flush_ecp(trexio_text_t* const file); trexio_exit_code trexio_text_flush_basis(trexio_text_t* const file); trexio_exit_code trexio_text_flush_ao(trexio_text_t* const file); trexio_exit_code trexio_text_flush_ao_1e_int(trexio_text_t* const file); trexio_exit_code trexio_text_flush_ao_2e_int(trexio_text_t* const file); trexio_exit_code trexio_text_flush_mo(trexio_text_t* const file); trexio_exit_code trexio_text_flush_mo_1e_int(trexio_text_t* const file); trexio_exit_code trexio_text_flush_mo_2e_int(trexio_text_t* const file); trexio_exit_code trexio_text_flush_determinant(trexio_text_t* const file); trexio_exit_code trexio_text_flush_csf(trexio_text_t* const file); trexio_exit_code trexio_text_flush_state(trexio_text_t* const file); trexio_exit_code trexio_text_flush_rdm(trexio_text_t* const file); trexio_exit_code trexio_text_flush_cell(trexio_text_t* const file); trexio_exit_code trexio_text_flush_pbc(trexio_text_t* const file); trexio_exit_code trexio_text_flush_qmc(trexio_text_t* const file); trexio_exit_code trexio_text_delete_metadata (trexio_t* const file); trexio_exit_code trexio_text_delete_electron (trexio_t* const file); trexio_exit_code trexio_text_delete_nucleus (trexio_t* const file); trexio_exit_code trexio_text_delete_ecp (trexio_t* const file); trexio_exit_code trexio_text_delete_basis (trexio_t* const file); trexio_exit_code trexio_text_delete_ao (trexio_t* const file); trexio_exit_code trexio_text_delete_ao_1e_int (trexio_t* const file); trexio_exit_code trexio_text_delete_ao_2e_int (trexio_t* const file); trexio_exit_code trexio_text_delete_mo (trexio_t* const file); trexio_exit_code trexio_text_delete_mo_1e_int (trexio_t* const file); trexio_exit_code trexio_text_delete_mo_2e_int (trexio_t* const file); trexio_exit_code trexio_text_delete_determinant (trexio_t* const file); trexio_exit_code trexio_text_delete_csf (trexio_t* const file); trexio_exit_code trexio_text_delete_state (trexio_t* const file); trexio_exit_code trexio_text_delete_rdm (trexio_t* const file); trexio_exit_code trexio_text_delete_cell (trexio_t* const file); trexio_exit_code trexio_text_delete_pbc (trexio_t* const file); trexio_exit_code trexio_text_delete_qmc (trexio_t* const file); trexio_exit_code trexio_text_has_nucleus_charge (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_charge (trexio_t* const file, double* const nucleus_charge, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_nucleus_charge(trexio_t* const file, const double* nucleus_charge, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_nucleus_coord (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_coord (trexio_t* const file, double* const nucleus_coord, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_nucleus_coord(trexio_t* const file, const double* nucleus_coord, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_max_ang_mom_plus_1 (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_max_ang_mom_plus_1 (trexio_t* const file, int64_t* const ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_max_ang_mom_plus_1(trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_z_core (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_z_core (trexio_t* const file, int64_t* const ecp_z_core, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_z_core(trexio_t* const file, const int64_t* ecp_z_core, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_ang_mom (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_ang_mom (trexio_t* const file, int64_t* const ecp_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_ang_mom(trexio_t* const file, const int64_t* ecp_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_nucleus_index (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_nucleus_index (trexio_t* const file, int64_t* const ecp_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_nucleus_index(trexio_t* const file, const int64_t* ecp_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_exponent (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_exponent (trexio_t* const file, double* const ecp_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_exponent(trexio_t* const file, const double* ecp_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_coefficient (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_coefficient (trexio_t* const file, double* const ecp_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_coefficient(trexio_t* const file, const double* ecp_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ecp_power (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_power (trexio_t* const file, int64_t* const ecp_power, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ecp_power(trexio_t* const file, const int64_t* ecp_power, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_nucleus_index (trexio_t* const file); trexio_exit_code trexio_text_read_basis_nucleus_index (trexio_t* const file, int64_t* const basis_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_nucleus_index(trexio_t* const file, const int64_t* basis_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_shell_ang_mom (trexio_t* const file); trexio_exit_code trexio_text_read_basis_shell_ang_mom (trexio_t* const file, int64_t* const basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_shell_ang_mom(trexio_t* const file, const int64_t* basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_shell_factor (trexio_t* const file); trexio_exit_code trexio_text_read_basis_shell_factor (trexio_t* const file, double* const basis_shell_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_shell_factor(trexio_t* const file, const double* basis_shell_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_shell_index (trexio_t* const file); trexio_exit_code trexio_text_read_basis_shell_index (trexio_t* const file, int64_t* const basis_shell_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_shell_index(trexio_t* const file, const int64_t* basis_shell_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_exponent (trexio_t* const file); trexio_exit_code trexio_text_read_basis_exponent (trexio_t* const file, double* const basis_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_exponent(trexio_t* const file, const double* basis_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_coefficient (trexio_t* const file); trexio_exit_code trexio_text_read_basis_coefficient (trexio_t* const file, double* const basis_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_coefficient(trexio_t* const file, const double* basis_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_basis_prim_factor (trexio_t* const file); trexio_exit_code trexio_text_read_basis_prim_factor (trexio_t* const file, double* const basis_prim_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_basis_prim_factor(trexio_t* const file, const double* basis_prim_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_shell (trexio_t* const file); trexio_exit_code trexio_text_read_ao_shell (trexio_t* const file, int64_t* const ao_shell, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_shell(trexio_t* const file, const int64_t* ao_shell, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_normalization (trexio_t* const file); trexio_exit_code trexio_text_read_ao_normalization (trexio_t* const file, double* const ao_normalization, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_normalization(trexio_t* const file, const double* ao_normalization, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_overlap (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_overlap (trexio_t* const file, double* const ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_overlap(trexio_t* const file, const double* ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_kinetic (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_kinetic (trexio_t* const file, double* const ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_kinetic(trexio_t* const file, const double* ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_potential_n_e (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_potential_n_e (trexio_t* const file, double* const ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_potential_n_e(trexio_t* const file, const double* ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_ecp (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_ecp (trexio_t* const file, double* const ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_ecp(trexio_t* const file, const double* ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_core_hamiltonian (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_core_hamiltonian (trexio_t* const file, double* const ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_core_hamiltonian(trexio_t* const file, const double* ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_overlap_im (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_overlap_im (trexio_t* const file, double* const ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_overlap_im(trexio_t* const file, const double* ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_kinetic_im (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_kinetic_im (trexio_t* const file, double* const ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_kinetic_im(trexio_t* const file, const double* ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_potential_n_e_im (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_potential_n_e_im (trexio_t* const file, double* const ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_potential_n_e_im(trexio_t* const file, const double* ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_ecp_im (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_ecp_im (trexio_t* const file, double* const ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_ecp_im(trexio_t* const file, const double* ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_1e_int_core_hamiltonian_im (trexio_t* const file); trexio_exit_code trexio_text_read_ao_1e_int_core_hamiltonian_im (trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_ao_1e_int_core_hamiltonian_im(trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_coefficient (trexio_t* const file); trexio_exit_code trexio_text_read_mo_coefficient (trexio_t* const file, double* const mo_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_coefficient(trexio_t* const file, const double* mo_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_coefficient_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_coefficient_im (trexio_t* const file, double* const mo_coefficient_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_coefficient_im(trexio_t* const file, const double* mo_coefficient_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_occupation (trexio_t* const file); trexio_exit_code trexio_text_read_mo_occupation (trexio_t* const file, double* const mo_occupation, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_occupation(trexio_t* const file, const double* mo_occupation, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_energy (trexio_t* const file); trexio_exit_code trexio_text_read_mo_energy (trexio_t* const file, double* const mo_energy, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_energy(trexio_t* const file, const double* mo_energy, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_spin (trexio_t* const file); trexio_exit_code trexio_text_read_mo_spin (trexio_t* const file, int64_t* const mo_spin, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_spin(trexio_t* const file, const int64_t* mo_spin, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_overlap (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_overlap (trexio_t* const file, double* const mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_overlap(trexio_t* const file, const double* mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_kinetic (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_kinetic (trexio_t* const file, double* const mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_kinetic(trexio_t* const file, const double* mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_potential_n_e (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_potential_n_e (trexio_t* const file, double* const mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_potential_n_e(trexio_t* const file, const double* mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_ecp (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_ecp (trexio_t* const file, double* const mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_ecp(trexio_t* const file, const double* mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_core_hamiltonian (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_core_hamiltonian (trexio_t* const file, double* const mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_core_hamiltonian(trexio_t* const file, const double* mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_overlap_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_overlap_im (trexio_t* const file, double* const mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_overlap_im(trexio_t* const file, const double* mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_kinetic_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_kinetic_im (trexio_t* const file, double* const mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_kinetic_im(trexio_t* const file, const double* mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_potential_n_e_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_potential_n_e_im (trexio_t* const file, double* const mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_potential_n_e_im(trexio_t* const file, const double* mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_ecp_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_ecp_im (trexio_t* const file, double* const mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_ecp_im(trexio_t* const file, const double* mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_1e_int_core_hamiltonian_im (trexio_t* const file); trexio_exit_code trexio_text_read_mo_1e_int_core_hamiltonian_im (trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_mo_1e_int_core_hamiltonian_im(trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_rdm_1e (trexio_t* const file); trexio_exit_code trexio_text_read_rdm_1e (trexio_t* const file, double* const rdm_1e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_rdm_1e(trexio_t* const file, const double* rdm_1e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_rdm_1e_up (trexio_t* const file); trexio_exit_code trexio_text_read_rdm_1e_up (trexio_t* const file, double* const rdm_1e_up, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_rdm_1e_up(trexio_t* const file, const double* rdm_1e_up, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_rdm_1e_dn (trexio_t* const file); trexio_exit_code trexio_text_read_rdm_1e_dn (trexio_t* const file, double* const rdm_1e_dn, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_rdm_1e_dn(trexio_t* const file, const double* rdm_1e_dn, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_cell_a (trexio_t* const file); trexio_exit_code trexio_text_read_cell_a (trexio_t* const file, double* const cell_a, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_cell_a(trexio_t* const file, const double* cell_a, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_cell_b (trexio_t* const file); trexio_exit_code trexio_text_read_cell_b (trexio_t* const file, double* const cell_b, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_cell_b(trexio_t* const file, const double* cell_b, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_cell_c (trexio_t* const file); trexio_exit_code trexio_text_read_cell_c (trexio_t* const file, double* const cell_c, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_cell_c(trexio_t* const file, const double* cell_c, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_pbc_k_point (trexio_t* const file); trexio_exit_code trexio_text_read_pbc_k_point (trexio_t* const file, double* const pbc_k_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_pbc_k_point(trexio_t* const file, const double* pbc_k_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_qmc_point (trexio_t* const file); trexio_exit_code trexio_text_read_qmc_point (trexio_t* const file, double* const qmc_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_qmc_point(trexio_t* const file, const double* qmc_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_qmc_psi (trexio_t* const file); trexio_exit_code trexio_text_read_qmc_psi (trexio_t* const file, double* const qmc_psi, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_qmc_psi(trexio_t* const file, const double* qmc_psi, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_qmc_e_loc (trexio_t* const file); trexio_exit_code trexio_text_read_qmc_e_loc (trexio_t* const file, double* const qmc_e_loc, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_write_qmc_e_loc(trexio_t* const file, const double* qmc_e_loc, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_metadata_code (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_code (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_metadata_code (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_metadata_author (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_author (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_metadata_author (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_nucleus_label (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_label (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_nucleus_label (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_class (trexio_t* const file); trexio_exit_code trexio_text_read_mo_class (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_mo_class (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_mo_symmetry (trexio_t* const file); trexio_exit_code trexio_text_read_mo_symmetry (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_mo_symmetry (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_state_label (trexio_t* const file); trexio_exit_code trexio_text_read_state_label (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_text_write_state_label (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_text_has_ao_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_text_read_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_ao_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_ao_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_text_read_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_ao_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_mo_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_text_read_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_mo_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_mo_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_text_read_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_mo_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_csf_det_coefficient(trexio_t* const file); trexio_exit_code trexio_text_read_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_csf_det_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_rdm_2e(trexio_t* const file); trexio_exit_code trexio_text_read_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_rdm_2e_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_rdm_2e_upup(trexio_t* const file); trexio_exit_code trexio_text_read_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_rdm_2e_upup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_rdm_2e_dndn(trexio_t* const file); trexio_exit_code trexio_text_read_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_rdm_2e_dndn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_rdm_2e_updn(trexio_t* const file); trexio_exit_code trexio_text_read_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_rdm_2e_updn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_rdm_2e_dnup(trexio_t* const file); trexio_exit_code trexio_text_read_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_text_write_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_text_read_rdm_2e_dnup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_text_has_metadata_code_num (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_code_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_metadata_code_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_metadata_author_num (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_author_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_metadata_author_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_metadata_unsafe (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_unsafe (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_metadata_unsafe(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_electron_num (trexio_t* const file); trexio_exit_code trexio_text_read_electron_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_electron_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_electron_up_num (trexio_t* const file); trexio_exit_code trexio_text_read_electron_up_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_electron_up_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_electron_dn_num (trexio_t* const file); trexio_exit_code trexio_text_read_electron_dn_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_electron_dn_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_nucleus_num (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_nucleus_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_nucleus_repulsion (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_repulsion (trexio_t* const file, double* const num); trexio_exit_code trexio_text_write_nucleus_repulsion(trexio_t* const file, const double num); trexio_exit_code trexio_text_has_ecp_num (trexio_t* const file); trexio_exit_code trexio_text_read_ecp_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_ecp_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_basis_prim_num (trexio_t* const file); trexio_exit_code trexio_text_read_basis_prim_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_basis_prim_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_basis_shell_num (trexio_t* const file); trexio_exit_code trexio_text_read_basis_shell_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_basis_shell_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_ao_cartesian (trexio_t* const file); trexio_exit_code trexio_text_read_ao_cartesian (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_ao_cartesian(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_ao_num (trexio_t* const file); trexio_exit_code trexio_text_read_ao_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_ao_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_mo_num (trexio_t* const file); trexio_exit_code trexio_text_read_mo_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_mo_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_determinant_num (trexio_t* const file); trexio_exit_code trexio_text_read_determinant_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_determinant_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_csf_num (trexio_t* const file); trexio_exit_code trexio_text_read_csf_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_csf_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_state_num (trexio_t* const file); trexio_exit_code trexio_text_read_state_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_state_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_pbc_periodic (trexio_t* const file); trexio_exit_code trexio_text_read_pbc_periodic (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_pbc_periodic(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_qmc_num (trexio_t* const file); trexio_exit_code trexio_text_read_qmc_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_text_write_qmc_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_text_has_metadata_package_version (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_package_version (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_text_write_metadata_package_version (trexio_t* const file, const char* str); trexio_exit_code trexio_text_has_metadata_description (trexio_t* const file); trexio_exit_code trexio_text_read_metadata_description (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_text_write_metadata_description (trexio_t* const file, const char* str); trexio_exit_code trexio_text_has_nucleus_point_group (trexio_t* const file); trexio_exit_code trexio_text_read_nucleus_point_group (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_text_write_nucleus_point_group (trexio_t* const file, const char* str); trexio_exit_code trexio_text_has_basis_type (trexio_t* const file); trexio_exit_code trexio_text_read_basis_type (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_text_write_basis_type (trexio_t* const file, const char* str); trexio_exit_code trexio_text_has_mo_type (trexio_t* const file); trexio_exit_code trexio_text_read_mo_type (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_text_write_mo_type (trexio_t* const file, const char* str); #endif trexio-2.2.3/src/trexio_hdf5.h0000664000175100017510000011501314315263733013145 00000000000000/* This file was generated from the org-mode file. To generate it, open templator_hdf5.org file in Emacs and execute M-x org-babel-tangle */ #ifndef TREXIO_HDF5_H #define TREXIO_HDF5_H #include "trexio.h" #include "trexio_private.h" #include "trexio_s.h" #include #include #include #include #include #include #include "hdf5.h" #include "hdf5_hl.h" typedef struct trexio_hdf5_s { trexio_t parent ; hid_t file_id; hid_t metadata_group; hid_t electron_group; hid_t nucleus_group; hid_t ecp_group; hid_t basis_group; hid_t ao_group; hid_t ao_1e_int_group; hid_t ao_2e_int_group; hid_t mo_group; hid_t mo_1e_int_group; hid_t mo_2e_int_group; hid_t determinant_group; hid_t csf_group; hid_t state_group; hid_t rdm_group; hid_t cell_group; hid_t pbc_group; hid_t qmc_group; } trexio_hdf5_t; trexio_exit_code trexio_hdf5_init(trexio_t* const file); trexio_exit_code trexio_hdf5_deinit(trexio_t* const file); trexio_exit_code trexio_hdf5_inquire(const char* file_name); trexio_exit_code trexio_hdf5_flush(trexio_t* const file); trexio_exit_code trexio_hdf5_has_metadata_code_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_code_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_metadata_code_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_metadata_author_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_author_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_metadata_author_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_metadata_unsafe (trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_unsafe (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_metadata_unsafe(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_electron_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_electron_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_electron_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_electron_up_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_electron_up_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_electron_up_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_electron_dn_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_electron_dn_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_electron_dn_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_nucleus_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_nucleus_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_nucleus_repulsion (trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_repulsion (trexio_t* const file, double* const num); trexio_exit_code trexio_hdf5_write_nucleus_repulsion(trexio_t* const file, const double num); trexio_exit_code trexio_hdf5_has_ecp_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_ecp_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_basis_prim_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_prim_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_basis_prim_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_basis_shell_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_shell_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_basis_shell_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_ao_cartesian (trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_cartesian (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_ao_cartesian(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_ao_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_ao_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_mo_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_mo_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_determinant_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_determinant_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_determinant_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_csf_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_csf_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_csf_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_state_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_state_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_state_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_pbc_periodic (trexio_t* const file); trexio_exit_code trexio_hdf5_read_pbc_periodic (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_pbc_periodic(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_qmc_num (trexio_t* const file); trexio_exit_code trexio_hdf5_read_qmc_num (trexio_t* const file, int64_t* const num); trexio_exit_code trexio_hdf5_write_qmc_num(trexio_t* const file, const int64_t num); trexio_exit_code trexio_hdf5_has_metadata_package_version (trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_package_version (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_metadata_package_version(trexio_t* const file, const char* str); trexio_exit_code trexio_hdf5_has_metadata_description (trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_description (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_metadata_description(trexio_t* const file, const char* str); trexio_exit_code trexio_hdf5_has_nucleus_point_group (trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_point_group (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_nucleus_point_group(trexio_t* const file, const char* str); trexio_exit_code trexio_hdf5_has_basis_type (trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_type (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_basis_type(trexio_t* const file, const char* str); trexio_exit_code trexio_hdf5_has_mo_type (trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_type (trexio_t* const file, char* const str, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_mo_type(trexio_t* const file, const char* str); trexio_exit_code trexio_hdf5_has_nucleus_charge(trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_charge(trexio_t* const file, double* const nucleus_charge, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_nucleus_charge(trexio_t* const file, const double* nucleus_charge, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_nucleus_coord(trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_coord(trexio_t* const file, double* const nucleus_coord, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_nucleus_coord(trexio_t* const file, const double* nucleus_coord, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_max_ang_mom_plus_1(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_max_ang_mom_plus_1(trexio_t* const file, int64_t* const ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_max_ang_mom_plus_1(trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_z_core(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_z_core(trexio_t* const file, int64_t* const ecp_z_core, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_z_core(trexio_t* const file, const int64_t* ecp_z_core, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_ang_mom(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_ang_mom(trexio_t* const file, int64_t* const ecp_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_ang_mom(trexio_t* const file, const int64_t* ecp_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_nucleus_index(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_nucleus_index(trexio_t* const file, int64_t* const ecp_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_nucleus_index(trexio_t* const file, const int64_t* ecp_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_exponent(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_exponent(trexio_t* const file, double* const ecp_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_exponent(trexio_t* const file, const double* ecp_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_coefficient(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_coefficient(trexio_t* const file, double* const ecp_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_coefficient(trexio_t* const file, const double* ecp_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ecp_power(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ecp_power(trexio_t* const file, int64_t* const ecp_power, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ecp_power(trexio_t* const file, const int64_t* ecp_power, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_nucleus_index(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_nucleus_index(trexio_t* const file, int64_t* const basis_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_nucleus_index(trexio_t* const file, const int64_t* basis_nucleus_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_shell_ang_mom(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_shell_ang_mom(trexio_t* const file, int64_t* const basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_shell_ang_mom(trexio_t* const file, const int64_t* basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_shell_factor(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_shell_factor(trexio_t* const file, double* const basis_shell_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_shell_factor(trexio_t* const file, const double* basis_shell_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_shell_index(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_shell_index(trexio_t* const file, int64_t* const basis_shell_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_shell_index(trexio_t* const file, const int64_t* basis_shell_index, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_exponent(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_exponent(trexio_t* const file, double* const basis_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_exponent(trexio_t* const file, const double* basis_exponent, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_coefficient(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_coefficient(trexio_t* const file, double* const basis_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_coefficient(trexio_t* const file, const double* basis_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_basis_prim_factor(trexio_t* const file); trexio_exit_code trexio_hdf5_read_basis_prim_factor(trexio_t* const file, double* const basis_prim_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_basis_prim_factor(trexio_t* const file, const double* basis_prim_factor, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_shell(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_shell(trexio_t* const file, int64_t* const ao_shell, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_shell(trexio_t* const file, const int64_t* ao_shell, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_normalization(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_normalization(trexio_t* const file, double* const ao_normalization, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_normalization(trexio_t* const file, const double* ao_normalization, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_overlap(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_overlap(trexio_t* const file, double* const ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_overlap(trexio_t* const file, const double* ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_kinetic(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_kinetic(trexio_t* const file, double* const ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_kinetic(trexio_t* const file, const double* ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_potential_n_e(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_potential_n_e(trexio_t* const file, double* const ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_potential_n_e(trexio_t* const file, const double* ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_ecp(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_ecp(trexio_t* const file, double* const ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_ecp(trexio_t* const file, const double* ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_core_hamiltonian(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_core_hamiltonian(trexio_t* const file, double* const ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_core_hamiltonian(trexio_t* const file, const double* ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_overlap_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_overlap_im(trexio_t* const file, double* const ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_overlap_im(trexio_t* const file, const double* ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_kinetic_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_kinetic_im(trexio_t* const file, double* const ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_kinetic_im(trexio_t* const file, const double* ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_potential_n_e_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_potential_n_e_im(trexio_t* const file, double* const ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_potential_n_e_im(trexio_t* const file, const double* ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_ecp_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_ecp_im(trexio_t* const file, double* const ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_ecp_im(trexio_t* const file, const double* ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_1e_int_core_hamiltonian_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_1e_int_core_hamiltonian_im(trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_ao_1e_int_core_hamiltonian_im(trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_coefficient(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_coefficient(trexio_t* const file, double* const mo_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_coefficient(trexio_t* const file, const double* mo_coefficient, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_coefficient_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_coefficient_im(trexio_t* const file, double* const mo_coefficient_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_coefficient_im(trexio_t* const file, const double* mo_coefficient_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_occupation(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_occupation(trexio_t* const file, double* const mo_occupation, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_occupation(trexio_t* const file, const double* mo_occupation, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_energy(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_energy(trexio_t* const file, double* const mo_energy, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_energy(trexio_t* const file, const double* mo_energy, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_spin(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_spin(trexio_t* const file, int64_t* const mo_spin, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_spin(trexio_t* const file, const int64_t* mo_spin, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_overlap(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_overlap(trexio_t* const file, double* const mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_overlap(trexio_t* const file, const double* mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_kinetic(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_kinetic(trexio_t* const file, double* const mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_kinetic(trexio_t* const file, const double* mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_potential_n_e(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_potential_n_e(trexio_t* const file, double* const mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_potential_n_e(trexio_t* const file, const double* mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_ecp(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_ecp(trexio_t* const file, double* const mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_ecp(trexio_t* const file, const double* mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_core_hamiltonian(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_core_hamiltonian(trexio_t* const file, double* const mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_core_hamiltonian(trexio_t* const file, const double* mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_overlap_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_overlap_im(trexio_t* const file, double* const mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_overlap_im(trexio_t* const file, const double* mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_kinetic_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_kinetic_im(trexio_t* const file, double* const mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_kinetic_im(trexio_t* const file, const double* mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_potential_n_e_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_potential_n_e_im(trexio_t* const file, double* const mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_potential_n_e_im(trexio_t* const file, const double* mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_ecp_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_ecp_im(trexio_t* const file, double* const mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_ecp_im(trexio_t* const file, const double* mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_1e_int_core_hamiltonian_im(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_1e_int_core_hamiltonian_im(trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_mo_1e_int_core_hamiltonian_im(trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_rdm_1e(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_1e(trexio_t* const file, double* const rdm_1e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_rdm_1e(trexio_t* const file, const double* rdm_1e, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_rdm_1e_up(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_1e_up(trexio_t* const file, double* const rdm_1e_up, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_rdm_1e_up(trexio_t* const file, const double* rdm_1e_up, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_rdm_1e_dn(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_1e_dn(trexio_t* const file, double* const rdm_1e_dn, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_rdm_1e_dn(trexio_t* const file, const double* rdm_1e_dn, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_cell_a(trexio_t* const file); trexio_exit_code trexio_hdf5_read_cell_a(trexio_t* const file, double* const cell_a, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_cell_a(trexio_t* const file, const double* cell_a, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_cell_b(trexio_t* const file); trexio_exit_code trexio_hdf5_read_cell_b(trexio_t* const file, double* const cell_b, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_cell_b(trexio_t* const file, const double* cell_b, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_cell_c(trexio_t* const file); trexio_exit_code trexio_hdf5_read_cell_c(trexio_t* const file, double* const cell_c, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_cell_c(trexio_t* const file, const double* cell_c, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_pbc_k_point(trexio_t* const file); trexio_exit_code trexio_hdf5_read_pbc_k_point(trexio_t* const file, double* const pbc_k_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_pbc_k_point(trexio_t* const file, const double* pbc_k_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_qmc_point(trexio_t* const file); trexio_exit_code trexio_hdf5_read_qmc_point(trexio_t* const file, double* const qmc_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_qmc_point(trexio_t* const file, const double* qmc_point, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_qmc_psi(trexio_t* const file); trexio_exit_code trexio_hdf5_read_qmc_psi(trexio_t* const file, double* const qmc_psi, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_qmc_psi(trexio_t* const file, const double* qmc_psi, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_qmc_e_loc(trexio_t* const file); trexio_exit_code trexio_hdf5_read_qmc_e_loc(trexio_t* const file, double* const qmc_e_loc, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_write_qmc_e_loc(trexio_t* const file, const double* qmc_e_loc, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_ao_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_ao_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_mo_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_mo_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_csf_det_coefficient(trexio_t* const file); trexio_exit_code trexio_hdf5_read_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_csf_det_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_rdm_2e(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_rdm_2e_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_rdm_2e_upup(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_rdm_2e_upup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_rdm_2e_dndn(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_rdm_2e_dndn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_rdm_2e_updn(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_rdm_2e_updn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_rdm_2e_dnup(trexio_t* const file); trexio_exit_code trexio_hdf5_read_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_hdf5_write_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_hdf5_read_rdm_2e_dnup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_has_metadata_code(trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_code(trexio_t* const file, char* const metadata_code, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_metadata_code(trexio_t* const file, const char** metadata_code, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_metadata_author(trexio_t* const file); trexio_exit_code trexio_hdf5_read_metadata_author(trexio_t* const file, char* const metadata_author, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_metadata_author(trexio_t* const file, const char** metadata_author, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_nucleus_label(trexio_t* const file); trexio_exit_code trexio_hdf5_read_nucleus_label(trexio_t* const file, char* const nucleus_label, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_nucleus_label(trexio_t* const file, const char** nucleus_label, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_class(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_class(trexio_t* const file, char* const mo_class, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_mo_class(trexio_t* const file, const char** mo_class, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_mo_symmetry(trexio_t* const file); trexio_exit_code trexio_hdf5_read_mo_symmetry(trexio_t* const file, char* const mo_symmetry, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_mo_symmetry(trexio_t* const file, const char** mo_symmetry, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_state_label(trexio_t* const file); trexio_exit_code trexio_hdf5_read_state_label(trexio_t* const file, char* const state_label, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len); trexio_exit_code trexio_hdf5_write_state_label(trexio_t* const file, const char** state_label, const uint32_t rank, const uint64_t* dims); trexio_exit_code trexio_hdf5_has_metadata (trexio_t* const file); trexio_exit_code trexio_hdf5_has_electron (trexio_t* const file); trexio_exit_code trexio_hdf5_has_nucleus (trexio_t* const file); trexio_exit_code trexio_hdf5_has_ecp (trexio_t* const file); trexio_exit_code trexio_hdf5_has_basis (trexio_t* const file); trexio_exit_code trexio_hdf5_has_ao (trexio_t* const file); trexio_exit_code trexio_hdf5_has_ao_1e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_has_ao_2e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_has_mo (trexio_t* const file); trexio_exit_code trexio_hdf5_has_mo_1e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_has_mo_2e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_has_determinant (trexio_t* const file); trexio_exit_code trexio_hdf5_has_csf (trexio_t* const file); trexio_exit_code trexio_hdf5_has_state (trexio_t* const file); trexio_exit_code trexio_hdf5_has_rdm (trexio_t* const file); trexio_exit_code trexio_hdf5_has_cell (trexio_t* const file); trexio_exit_code trexio_hdf5_has_pbc (trexio_t* const file); trexio_exit_code trexio_hdf5_has_qmc (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_metadata (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_electron (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_nucleus (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_ecp (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_basis (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_ao (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_ao_1e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_ao_2e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_mo (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_mo_1e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_mo_2e_int (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_determinant (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_csf (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_state (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_rdm (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_cell (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_pbc (trexio_t* const file); trexio_exit_code trexio_hdf5_delete_qmc (trexio_t* const file); trexio_exit_code trexio_hdf5_has_determinant_list(trexio_t* const file); trexio_exit_code trexio_hdf5_read_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, int64_t* const list); trexio_exit_code trexio_hdf5_write_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const int64_t* list); trexio_exit_code trexio_hdf5_has_determinant_coefficient(trexio_t* const file); trexio_exit_code trexio_hdf5_read_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, double* const coeff); trexio_exit_code trexio_hdf5_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const double* coeff); trexio_exit_code trexio_hdf5_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_hdf5_create_write_dset_sparse (const hid_t group_id, const char* dset_name, const hid_t dtype_id, const hsize_t* chunk_dims, const void* data_sparse); trexio_exit_code trexio_hdf5_open_write_dset_sparse (const hid_t group_id, const char* dset_name, const hid_t dtype_id, const hsize_t* chunk_dims, const hsize_t* offset_file, const void* data_sparse); trexio_exit_code trexio_hdf5_open_read_dset_sparse (const hid_t group_id, const char* dset_name, const uint32_t dset_rank, const hsize_t* offset_file, hsize_t* const size_read, int64_t* const eof_read_size, const int is_index, void* const data_sparse); #endif trexio-2.2.3/src/trexio_hdf5.c0000664000175100017510000150120014315263733013136 00000000000000/* This file was generated from the org-mode file. To generate it, open templator_hdf5.org file in Emacs and execute M-x org-babel-tangle */ #include "trexio_hdf5.h" #define METADATA_GROUP_NAME "metadata" #define ELECTRON_GROUP_NAME "electron" #define NUCLEUS_GROUP_NAME "nucleus" #define ECP_GROUP_NAME "ecp" #define BASIS_GROUP_NAME "basis" #define AO_GROUP_NAME "ao" #define AO_1E_INT_GROUP_NAME "ao_1e_int" #define AO_2E_INT_GROUP_NAME "ao_2e_int" #define MO_GROUP_NAME "mo" #define MO_1E_INT_GROUP_NAME "mo_1e_int" #define MO_2E_INT_GROUP_NAME "mo_2e_int" #define DETERMINANT_GROUP_NAME "determinant" #define CSF_GROUP_NAME "csf" #define STATE_GROUP_NAME "state" #define RDM_GROUP_NAME "rdm" #define CELL_GROUP_NAME "cell" #define PBC_GROUP_NAME "pbc" #define QMC_GROUP_NAME "qmc" #define METADATA_CODE_NUM_NAME "metadata_code_num" #define METADATA_AUTHOR_NUM_NAME "metadata_author_num" #define METADATA_UNSAFE_NAME "metadata_unsafe" #define ELECTRON_NUM_NAME "electron_num" #define ELECTRON_UP_NUM_NAME "electron_up_num" #define ELECTRON_DN_NUM_NAME "electron_dn_num" #define NUCLEUS_NUM_NAME "nucleus_num" #define NUCLEUS_REPULSION_NAME "nucleus_repulsion" #define ECP_NUM_NAME "ecp_num" #define BASIS_PRIM_NUM_NAME "basis_prim_num" #define BASIS_SHELL_NUM_NAME "basis_shell_num" #define AO_CARTESIAN_NAME "ao_cartesian" #define AO_NUM_NAME "ao_num" #define MO_NUM_NAME "mo_num" #define DETERMINANT_NUM_NAME "determinant_num" #define CSF_NUM_NAME "csf_num" #define STATE_NUM_NAME "state_num" #define PBC_PERIODIC_NAME "pbc_periodic" #define QMC_NUM_NAME "qmc_num" #define NUCLEUS_CHARGE_NAME "nucleus_charge" #define NUCLEUS_COORD_NAME "nucleus_coord" #define ECP_MAX_ANG_MOM_PLUS_1_NAME "ecp_max_ang_mom_plus_1" #define ECP_Z_CORE_NAME "ecp_z_core" #define ECP_ANG_MOM_NAME "ecp_ang_mom" #define ECP_NUCLEUS_INDEX_NAME "ecp_nucleus_index" #define ECP_EXPONENT_NAME "ecp_exponent" #define ECP_COEFFICIENT_NAME "ecp_coefficient" #define ECP_POWER_NAME "ecp_power" #define BASIS_NUCLEUS_INDEX_NAME "basis_nucleus_index" #define BASIS_SHELL_ANG_MOM_NAME "basis_shell_ang_mom" #define BASIS_SHELL_FACTOR_NAME "basis_shell_factor" #define BASIS_SHELL_INDEX_NAME "basis_shell_index" #define BASIS_EXPONENT_NAME "basis_exponent" #define BASIS_COEFFICIENT_NAME "basis_coefficient" #define BASIS_PRIM_FACTOR_NAME "basis_prim_factor" #define AO_SHELL_NAME "ao_shell" #define AO_NORMALIZATION_NAME "ao_normalization" #define AO_1E_INT_OVERLAP_NAME "ao_1e_int_overlap" #define AO_1E_INT_KINETIC_NAME "ao_1e_int_kinetic" #define AO_1E_INT_POTENTIAL_N_E_NAME "ao_1e_int_potential_n_e" #define AO_1E_INT_ECP_NAME "ao_1e_int_ecp" #define AO_1E_INT_CORE_HAMILTONIAN_NAME "ao_1e_int_core_hamiltonian" #define AO_1E_INT_OVERLAP_IM_NAME "ao_1e_int_overlap_im" #define AO_1E_INT_KINETIC_IM_NAME "ao_1e_int_kinetic_im" #define AO_1E_INT_POTENTIAL_N_E_IM_NAME "ao_1e_int_potential_n_e_im" #define AO_1E_INT_ECP_IM_NAME "ao_1e_int_ecp_im" #define AO_1E_INT_CORE_HAMILTONIAN_IM_NAME "ao_1e_int_core_hamiltonian_im" #define MO_COEFFICIENT_NAME "mo_coefficient" #define MO_COEFFICIENT_IM_NAME "mo_coefficient_im" #define MO_OCCUPATION_NAME "mo_occupation" #define MO_ENERGY_NAME "mo_energy" #define MO_SPIN_NAME "mo_spin" #define MO_1E_INT_OVERLAP_NAME "mo_1e_int_overlap" #define MO_1E_INT_KINETIC_NAME "mo_1e_int_kinetic" #define MO_1E_INT_POTENTIAL_N_E_NAME "mo_1e_int_potential_n_e" #define MO_1E_INT_ECP_NAME "mo_1e_int_ecp" #define MO_1E_INT_CORE_HAMILTONIAN_NAME "mo_1e_int_core_hamiltonian" #define MO_1E_INT_OVERLAP_IM_NAME "mo_1e_int_overlap_im" #define MO_1E_INT_KINETIC_IM_NAME "mo_1e_int_kinetic_im" #define MO_1E_INT_POTENTIAL_N_E_IM_NAME "mo_1e_int_potential_n_e_im" #define MO_1E_INT_ECP_IM_NAME "mo_1e_int_ecp_im" #define MO_1E_INT_CORE_HAMILTONIAN_IM_NAME "mo_1e_int_core_hamiltonian_im" #define RDM_1E_NAME "rdm_1e" #define RDM_1E_UP_NAME "rdm_1e_up" #define RDM_1E_DN_NAME "rdm_1e_dn" #define CELL_A_NAME "cell_a" #define CELL_B_NAME "cell_b" #define CELL_C_NAME "cell_c" #define PBC_K_POINT_NAME "pbc_k_point" #define QMC_POINT_NAME "qmc_point" #define QMC_PSI_NAME "qmc_psi" #define QMC_E_LOC_NAME "qmc_e_loc" #define METADATA_CODE_NAME "metadata_code" #define METADATA_AUTHOR_NAME "metadata_author" #define NUCLEUS_LABEL_NAME "nucleus_label" #define MO_CLASS_NAME "mo_class" #define MO_SYMMETRY_NAME "mo_symmetry" #define STATE_LABEL_NAME "state_label" #define AO_2E_INT_ERI_NAME "ao_2e_int_eri" #define AO_2E_INT_ERI_LR_NAME "ao_2e_int_eri_lr" #define MO_2E_INT_ERI_NAME "mo_2e_int_eri" #define MO_2E_INT_ERI_LR_NAME "mo_2e_int_eri_lr" #define CSF_DET_COEFFICIENT_NAME "csf_det_coefficient" #define RDM_2E_NAME "rdm_2e" #define RDM_2E_UPUP_NAME "rdm_2e_upup" #define RDM_2E_DNDN_NAME "rdm_2e_dndn" #define RDM_2E_UPDN_NAME "rdm_2e_updn" #define RDM_2E_DNUP_NAME "rdm_2e_dnup" #define METADATA_PACKAGE_VERSION_NAME "metadata_package_version" #define METADATA_DESCRIPTION_NAME "metadata_description" #define NUCLEUS_POINT_GROUP_NAME "nucleus_point_group" #define BASIS_TYPE_NAME "basis_type" #define MO_TYPE_NAME "mo_type" trexio_exit_code trexio_hdf5_flush(trexio_t* const file) { trexio_hdf5_t* f = (trexio_hdf5_t*) file; herr_t rc = H5Fflush(f->file_id, H5F_SCOPE_GLOBAL); if (rc < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_inquire(const char* file_name) { /* H5Fis_hdf5 determines whether file is in HDF5 format */ htri_t rc = H5Fis_hdf5(file_name); if (rc > 0 ) { return TREXIO_SUCCESS; //exists and HDF5 } else if (rc == 0) { return TREXIO_FILE_ERROR; //exists but not HDF5 } else { return TREXIO_FAILURE; //does not exist or function fails } } trexio_exit_code trexio_hdf5_init (trexio_t* const file) { trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* If file doesn't exist, create it */ int f_exists = 0; struct stat st; if (stat(file->file_name, &st) == 0) f_exists = 1; if (f_exists == 1) { switch (file->mode) { case 'r': // reading the existing file -> open as RDONLY f->file_id = H5Fopen(file->file_name, H5F_ACC_RDONLY, H5P_DEFAULT); break; case 'u': case 'w': // writing the existing file -> open as RDWRITE f->file_id = H5Fopen(file->file_name, H5F_ACC_RDWR, H5P_DEFAULT); break; } } else { switch (file->mode) { case 'r': // reading non-existing file -> error return TREXIO_FAILURE; case 'u': case 'w': // writing non-existing file -> create it f->file_id = H5Fcreate(file->file_name, H5F_ACC_EXCL, H5P_DEFAULT, H5P_DEFAULT); break; } } /* Create or open groups in the hdf5 file assuming that they exist if file exists */ switch (file->mode) { case 'r': if (H5Lexists(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT) > 0) f->metadata_group = H5Gopen(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT) > 0) f->electron_group = H5Gopen(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT) > 0) f->nucleus_group = H5Gopen(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT) > 0) f->ecp_group = H5Gopen(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT) > 0) f->basis_group = H5Gopen(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_group = H5Gopen(f->file_id, AO_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_1e_int_group = H5Gopen(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_2e_int_group = H5Gopen(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_group = H5Gopen(f->file_id, MO_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_1e_int_group = H5Gopen(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_2e_int_group = H5Gopen(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT) > 0) f->determinant_group = H5Gopen(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT) > 0) f->csf_group = H5Gopen(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT) > 0) f->state_group = H5Gopen(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT) > 0) f->rdm_group = H5Gopen(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT) > 0) f->cell_group = H5Gopen(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT) > 0) f->pbc_group = H5Gopen(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT) > 0) f->qmc_group = H5Gopen(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT) == 0) f->metadata_group = (hid_t) 0; if (H5Lexists(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT) == 0) f->electron_group = (hid_t) 0; if (H5Lexists(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT) == 0) f->nucleus_group = (hid_t) 0; if (H5Lexists(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT) == 0) f->ecp_group = (hid_t) 0; if (H5Lexists(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT) == 0) f->basis_group = (hid_t) 0; if (H5Lexists(f->file_id, AO_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_group = (hid_t) 0; if (H5Lexists(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_1e_int_group = (hid_t) 0; if (H5Lexists(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_2e_int_group = (hid_t) 0; if (H5Lexists(f->file_id, MO_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_group = (hid_t) 0; if (H5Lexists(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_1e_int_group = (hid_t) 0; if (H5Lexists(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_2e_int_group = (hid_t) 0; if (H5Lexists(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT) == 0) f->determinant_group = (hid_t) 0; if (H5Lexists(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT) == 0) f->csf_group = (hid_t) 0; if (H5Lexists(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT) == 0) f->state_group = (hid_t) 0; if (H5Lexists(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT) == 0) f->rdm_group = (hid_t) 0; if (H5Lexists(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT) == 0) f->cell_group = (hid_t) 0; if (H5Lexists(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT) == 0) f->pbc_group = (hid_t) 0; if (H5Lexists(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT) == 0) f->qmc_group = (hid_t) 0; break; case 'u': case 'w': if (f_exists == 1) { if (H5Lexists(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT) > 0) f->metadata_group = H5Gopen(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT) > 0) f->electron_group = H5Gopen(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT) > 0) f->nucleus_group = H5Gopen(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT) > 0) f->ecp_group = H5Gopen(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT) > 0) f->basis_group = H5Gopen(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_group = H5Gopen(f->file_id, AO_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_1e_int_group = H5Gopen(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->ao_2e_int_group = H5Gopen(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_group = H5Gopen(f->file_id, MO_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_1e_int_group = H5Gopen(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT) > 0) f->mo_2e_int_group = H5Gopen(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT) > 0) f->determinant_group = H5Gopen(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT) > 0) f->csf_group = H5Gopen(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT) > 0) f->state_group = H5Gopen(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT) > 0) f->rdm_group = H5Gopen(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT) > 0) f->cell_group = H5Gopen(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT) > 0) f->pbc_group = H5Gopen(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT) > 0) f->qmc_group = H5Gopen(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT); if (H5Lexists(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT) == 0) f->metadata_group = H5Gcreate(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT) == 0) f->electron_group = H5Gcreate(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT) == 0) f->nucleus_group = H5Gcreate(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT) == 0) f->ecp_group = H5Gcreate(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT) == 0) f->basis_group = H5Gcreate(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_group = H5Gcreate(f->file_id, AO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_1e_int_group = H5Gcreate(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->ao_2e_int_group = H5Gcreate(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_group = H5Gcreate(f->file_id, MO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_1e_int_group = H5Gcreate(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT) == 0) f->mo_2e_int_group = H5Gcreate(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT) == 0) f->determinant_group = H5Gcreate(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT) == 0) f->csf_group = H5Gcreate(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT) == 0) f->state_group = H5Gcreate(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT) == 0) f->rdm_group = H5Gcreate(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT) == 0) f->cell_group = H5Gcreate(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT) == 0) f->pbc_group = H5Gcreate(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (H5Lexists(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT) == 0) f->qmc_group = H5Gcreate(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); } else { f->metadata_group = H5Gcreate(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->electron_group = H5Gcreate(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->nucleus_group = H5Gcreate(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->ecp_group = H5Gcreate(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->basis_group = H5Gcreate(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->ao_group = H5Gcreate(f->file_id, AO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->ao_1e_int_group = H5Gcreate(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->ao_2e_int_group = H5Gcreate(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->mo_group = H5Gcreate(f->file_id, MO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->mo_1e_int_group = H5Gcreate(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->mo_2e_int_group = H5Gcreate(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->determinant_group = H5Gcreate(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->csf_group = H5Gcreate(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->state_group = H5Gcreate(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->rdm_group = H5Gcreate(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->cell_group = H5Gcreate(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->pbc_group = H5Gcreate(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); f->qmc_group = H5Gcreate(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); } break; } if (f->metadata_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->electron_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->nucleus_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->ecp_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->basis_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->ao_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->ao_1e_int_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->ao_2e_int_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->mo_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->mo_1e_int_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->mo_2e_int_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->determinant_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->csf_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->state_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->rdm_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->cell_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->pbc_group < (hid_t) 0) return TREXIO_INVALID_ID; if (f->qmc_group < (hid_t) 0) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_deinit (trexio_t* const file) { trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->metadata_group != (hid_t) 0) H5Gclose(f->metadata_group); if (f->electron_group != (hid_t) 0) H5Gclose(f->electron_group); if (f->nucleus_group != (hid_t) 0) H5Gclose(f->nucleus_group); if (f->ecp_group != (hid_t) 0) H5Gclose(f->ecp_group); if (f->basis_group != (hid_t) 0) H5Gclose(f->basis_group); if (f->ao_group != (hid_t) 0) H5Gclose(f->ao_group); if (f->ao_1e_int_group != (hid_t) 0) H5Gclose(f->ao_1e_int_group); if (f->ao_2e_int_group != (hid_t) 0) H5Gclose(f->ao_2e_int_group); if (f->mo_group != (hid_t) 0) H5Gclose(f->mo_group); if (f->mo_1e_int_group != (hid_t) 0) H5Gclose(f->mo_1e_int_group); if (f->mo_2e_int_group != (hid_t) 0) H5Gclose(f->mo_2e_int_group); if (f->determinant_group != (hid_t) 0) H5Gclose(f->determinant_group); if (f->csf_group != (hid_t) 0) H5Gclose(f->csf_group); if (f->state_group != (hid_t) 0) H5Gclose(f->state_group); if (f->rdm_group != (hid_t) 0) H5Gclose(f->rdm_group); if (f->cell_group != (hid_t) 0) H5Gclose(f->cell_group); if (f->pbc_group != (hid_t) 0) H5Gclose(f->pbc_group); if (f->qmc_group != (hid_t) 0) H5Gclose(f->qmc_group); f->metadata_group = 0; f->electron_group = 0; f->nucleus_group = 0; f->ecp_group = 0; f->basis_group = 0; f->ao_group = 0; f->ao_1e_int_group = 0; f->ao_2e_int_group = 0; f->mo_group = 0; f->mo_1e_int_group = 0; f->mo_2e_int_group = 0; f->determinant_group = 0; f->csf_group = 0; f->state_group = 0; f->rdm_group = 0; f->cell_group = 0; f->pbc_group = 0; f->qmc_group = 0; H5Fclose(f->file_id); f->file_id = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_has_metadata_code_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->metadata_group, METADATA_CODE_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_author_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->metadata_group, METADATA_AUTHOR_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_unsafe (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->metadata_group, METADATA_UNSAFE_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_electron_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->electron_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->electron_group, ELECTRON_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_electron_up_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->electron_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->electron_group, ELECTRON_UP_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_electron_dn_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->electron_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->electron_group, ELECTRON_DN_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->nucleus_group, NUCLEUS_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_repulsion (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->nucleus_group, NUCLEUS_REPULSION_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->ecp_group, ECP_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_prim_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->basis_group, BASIS_PRIM_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_shell_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->basis_group, BASIS_SHELL_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_cartesian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->ao_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->ao_group, AO_CARTESIAN_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->ao_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->ao_group, AO_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->mo_group, MO_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_determinant_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->determinant_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->determinant_group, DETERMINANT_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_csf_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->csf_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->csf_group, CSF_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_state_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->state_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->state_group, STATE_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_pbc_periodic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->pbc_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->pbc_group, PBC_PERIODIC_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_qmc_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->qmc_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->qmc_group, QMC_NUM_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_package_version (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->metadata_group, METADATA_PACKAGE_VERSION_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_description (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->metadata_group, METADATA_DESCRIPTION_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_point_group (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->nucleus_group, NUCLEUS_POINT_GROUP_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->basis_group, BASIS_TYPE_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; htri_t status = H5Aexists(f->mo_group, MO_TYPE_NAME); /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */ if (status > 0){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_charge (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->nucleus_group, NUCLEUS_CHARGE_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_coord (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->nucleus_group, NUCLEUS_COORD_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_max_ang_mom_plus_1 (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_z_core (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_Z_CORE_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_ANG_MOM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_NUCLEUS_INDEX_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_EXPONENT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_COEFFICIENT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ecp_power (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ecp_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ecp_group, ECP_POWER_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_NUCLEUS_INDEX_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_shell_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_SHELL_ANG_MOM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_shell_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_SHELL_FACTOR_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_shell_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_SHELL_INDEX_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_EXPONENT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_COEFFICIENT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_basis_prim_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->basis_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->basis_group, BASIS_PRIM_FACTOR_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_shell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_group, AO_SHELL_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_normalization (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_group, AO_NORMALIZATION_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_OVERLAP_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_KINETIC_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_ECP_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_ECP_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_COEFFICIENT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_coefficient_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_COEFFICIENT_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_occupation (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_OCCUPATION_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_energy (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_ENERGY_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_spin (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_SPIN_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_OVERLAP_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_KINETIC_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_ECP_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_ECP_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_1e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_1e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_1E_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_1e_up (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_1E_UP_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_1e_dn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_1E_DN_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_cell_a (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->cell_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->cell_group, CELL_A_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_cell_b (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->cell_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->cell_group, CELL_B_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_cell_c (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->cell_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->cell_group, CELL_C_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_pbc_k_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->pbc_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->pbc_group, PBC_K_POINT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_qmc_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->qmc_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->qmc_group, QMC_POINT_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_qmc_psi (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->qmc_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->qmc_group, QMC_PSI_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_qmc_e_loc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->qmc_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->qmc_group, QMC_E_LOC_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_2e_int_eri (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_2e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_2e_int_group, AO_2E_INT_ERI_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_ao_2e_int_eri_lr (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->ao_2e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->ao_2e_int_group, AO_2E_INT_ERI_LR_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_2e_int_eri (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_2e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_2e_int_group, MO_2E_INT_ERI_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_2e_int_eri_lr (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_2e_int_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_2e_int_group, MO_2E_INT_ERI_LR_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_csf_det_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->csf_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->csf_group, CSF_DET_COEFFICIENT_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_2e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_2E_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_2e_upup (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_2E_UPUP_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_2e_dndn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_2E_DNDN_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_2e_updn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_2E_UPDN_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_rdm_2e_dnup (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->rdm_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->rdm_group, RDM_2E_DNUP_NAME "_values"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_code (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->metadata_group, METADATA_CODE_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata_author (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->metadata_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->metadata_group, METADATA_AUTHOR_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_nucleus_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->nucleus_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->nucleus_group, NUCLEUS_LABEL_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_class (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_CLASS_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_mo_symmetry (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->mo_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->mo_group, MO_SYMMETRY_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_state_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->state_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->state_group, STATE_LABEL_NAME); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->metadata_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->electron_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->nucleus_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->ecp_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->basis_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->ao_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->ao_1e_int_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->ao_2e_int_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->mo_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->mo_1e_int_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->mo_2e_int_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->determinant_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->csf_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->state_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->rdm_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->cell_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->pbc_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_has_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; struct H5G_info_t group_info; /* H5Gget_info return info about the HDF5 group as a group_info struct */ herr_t status = H5Gget_info(f->qmc_group, &group_info); if (status < 0) return TREXIO_FAILURE; /* If nlinks==0 --> the group is empty, i.e. non-existent */ if (group_info.nlinks == (hsize_t) 0) { return TREXIO_HAS_NOT; } else { return TREXIO_SUCCESS; } } trexio_exit_code trexio_hdf5_read_metadata_code_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->metadata_group, METADATA_CODE_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the metadata_code_num attribute of metadata group */ const hid_t num_id = H5Aopen(f->metadata_group, METADATA_CODE_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_metadata_author_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->metadata_group, METADATA_AUTHOR_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the metadata_author_num attribute of metadata group */ const hid_t num_id = H5Aopen(f->metadata_group, METADATA_AUTHOR_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_metadata_unsafe (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->metadata_group, METADATA_UNSAFE_NAME) == 0) return TREXIO_FAILURE; /* Read the metadata_unsafe attribute of metadata group */ const hid_t num_id = H5Aopen(f->metadata_group, METADATA_UNSAFE_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_electron_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->electron_group, ELECTRON_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the electron_num attribute of electron group */ const hid_t num_id = H5Aopen(f->electron_group, ELECTRON_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_electron_up_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->electron_group, ELECTRON_UP_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the electron_up_num attribute of electron group */ const hid_t num_id = H5Aopen(f->electron_group, ELECTRON_UP_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_electron_dn_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->electron_group, ELECTRON_DN_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the electron_dn_num attribute of electron group */ const hid_t num_id = H5Aopen(f->electron_group, ELECTRON_DN_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_nucleus_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->nucleus_group, NUCLEUS_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the nucleus_num attribute of nucleus group */ const hid_t num_id = H5Aopen(f->nucleus_group, NUCLEUS_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_nucleus_repulsion (trexio_t* const file, double* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->nucleus_group, NUCLEUS_REPULSION_NAME) == 0) return TREXIO_FAILURE; /* Read the nucleus_repulsion attribute of nucleus group */ const hid_t num_id = H5Aopen(f->nucleus_group, NUCLEUS_REPULSION_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_DOUBLE, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->ecp_group, ECP_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the ecp_num attribute of ecp group */ const hid_t num_id = H5Aopen(f->ecp_group, ECP_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_prim_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->basis_group, BASIS_PRIM_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the basis_prim_num attribute of basis group */ const hid_t num_id = H5Aopen(f->basis_group, BASIS_PRIM_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_shell_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->basis_group, BASIS_SHELL_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the basis_shell_num attribute of basis group */ const hid_t num_id = H5Aopen(f->basis_group, BASIS_SHELL_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_cartesian (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->ao_group, AO_CARTESIAN_NAME) == 0) return TREXIO_FAILURE; /* Read the ao_cartesian attribute of ao group */ const hid_t num_id = H5Aopen(f->ao_group, AO_CARTESIAN_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->ao_group, AO_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the ao_num attribute of ao group */ const hid_t num_id = H5Aopen(f->ao_group, AO_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->mo_group, MO_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the mo_num attribute of mo group */ const hid_t num_id = H5Aopen(f->mo_group, MO_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_determinant_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->determinant_group, DETERMINANT_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the determinant_num attribute of determinant group */ const hid_t num_id = H5Aopen(f->determinant_group, DETERMINANT_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_csf_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->csf_group, CSF_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the csf_num attribute of csf group */ const hid_t num_id = H5Aopen(f->csf_group, CSF_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_state_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->state_group, STATE_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the state_num attribute of state group */ const hid_t num_id = H5Aopen(f->state_group, STATE_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_pbc_periodic (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->pbc_group, PBC_PERIODIC_NAME) == 0) return TREXIO_FAILURE; /* Read the pbc_periodic attribute of pbc group */ const hid_t num_id = H5Aopen(f->pbc_group, PBC_PERIODIC_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_qmc_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the dimensioning attribute is missing in the file */ if (H5Aexists(f->qmc_group, QMC_NUM_NAME) == 0) return TREXIO_FAILURE; /* Read the qmc_num attribute of qmc group */ const hid_t num_id = H5Aopen(f->qmc_group, QMC_NUM_NAME, H5P_DEFAULT); if (num_id <= 0) return TREXIO_INVALID_ID; const herr_t status = H5Aread(num_id, H5T_NATIVE_INT64, num); H5Aclose(num_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_metadata_package_version (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the string attribute is missing in the file */ if (H5Aexists(f->metadata_group, METADATA_PACKAGE_VERSION_NAME) == 0) return TREXIO_HAS_NOT; /* Read the metadata_package_version attribute of metadata group */ const hid_t str_id = H5Aopen(f->metadata_group, METADATA_PACKAGE_VERSION_NAME, H5P_DEFAULT); if (str_id <= 0) return TREXIO_INVALID_ID; const hid_t ftype_id = H5Aget_type(str_id); if (ftype_id <= 0) return TREXIO_INVALID_ID; uint64_t sdim = H5Tget_size(ftype_id); sdim++; /* Make room for null terminator */ const hid_t mem_id = H5Tcopy(H5T_C_S1); if (mem_id <= 0) return TREXIO_INVALID_ID; herr_t status; status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ; if (status < 0) return TREXIO_FAILURE; status = H5Aread(str_id, mem_id, str); if (status < 0) return TREXIO_FAILURE; H5Aclose(str_id); H5Tclose(mem_id); H5Tclose(ftype_id); return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_metadata_description (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the string attribute is missing in the file */ if (H5Aexists(f->metadata_group, METADATA_DESCRIPTION_NAME) == 0) return TREXIO_HAS_NOT; /* Read the metadata_description attribute of metadata group */ const hid_t str_id = H5Aopen(f->metadata_group, METADATA_DESCRIPTION_NAME, H5P_DEFAULT); if (str_id <= 0) return TREXIO_INVALID_ID; const hid_t ftype_id = H5Aget_type(str_id); if (ftype_id <= 0) return TREXIO_INVALID_ID; uint64_t sdim = H5Tget_size(ftype_id); sdim++; /* Make room for null terminator */ const hid_t mem_id = H5Tcopy(H5T_C_S1); if (mem_id <= 0) return TREXIO_INVALID_ID; herr_t status; status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ; if (status < 0) return TREXIO_FAILURE; status = H5Aread(str_id, mem_id, str); if (status < 0) return TREXIO_FAILURE; H5Aclose(str_id); H5Tclose(mem_id); H5Tclose(ftype_id); return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_nucleus_point_group (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the string attribute is missing in the file */ if (H5Aexists(f->nucleus_group, NUCLEUS_POINT_GROUP_NAME) == 0) return TREXIO_HAS_NOT; /* Read the nucleus_point_group attribute of nucleus group */ const hid_t str_id = H5Aopen(f->nucleus_group, NUCLEUS_POINT_GROUP_NAME, H5P_DEFAULT); if (str_id <= 0) return TREXIO_INVALID_ID; const hid_t ftype_id = H5Aget_type(str_id); if (ftype_id <= 0) return TREXIO_INVALID_ID; uint64_t sdim = H5Tget_size(ftype_id); sdim++; /* Make room for null terminator */ const hid_t mem_id = H5Tcopy(H5T_C_S1); if (mem_id <= 0) return TREXIO_INVALID_ID; herr_t status; status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ; if (status < 0) return TREXIO_FAILURE; status = H5Aread(str_id, mem_id, str); if (status < 0) return TREXIO_FAILURE; H5Aclose(str_id); H5Tclose(mem_id); H5Tclose(ftype_id); return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_type (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the string attribute is missing in the file */ if (H5Aexists(f->basis_group, BASIS_TYPE_NAME) == 0) return TREXIO_HAS_NOT; /* Read the basis_type attribute of basis group */ const hid_t str_id = H5Aopen(f->basis_group, BASIS_TYPE_NAME, H5P_DEFAULT); if (str_id <= 0) return TREXIO_INVALID_ID; const hid_t ftype_id = H5Aget_type(str_id); if (ftype_id <= 0) return TREXIO_INVALID_ID; uint64_t sdim = H5Tget_size(ftype_id); sdim++; /* Make room for null terminator */ const hid_t mem_id = H5Tcopy(H5T_C_S1); if (mem_id <= 0) return TREXIO_INVALID_ID; herr_t status; status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ; if (status < 0) return TREXIO_FAILURE; status = H5Aread(str_id, mem_id, str); if (status < 0) return TREXIO_FAILURE; H5Aclose(str_id); H5Tclose(mem_id); H5Tclose(ftype_id); return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_type (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Quit if the string attribute is missing in the file */ if (H5Aexists(f->mo_group, MO_TYPE_NAME) == 0) return TREXIO_HAS_NOT; /* Read the mo_type attribute of mo group */ const hid_t str_id = H5Aopen(f->mo_group, MO_TYPE_NAME, H5P_DEFAULT); if (str_id <= 0) return TREXIO_INVALID_ID; const hid_t ftype_id = H5Aget_type(str_id); if (ftype_id <= 0) return TREXIO_INVALID_ID; uint64_t sdim = H5Tget_size(ftype_id); sdim++; /* Make room for null terminator */ const hid_t mem_id = H5Tcopy(H5T_C_S1); if (mem_id <= 0) return TREXIO_INVALID_ID; herr_t status; status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ; if (status < 0) return TREXIO_FAILURE; status = H5Aread(str_id, mem_id, str); if (status < 0) return TREXIO_FAILURE; H5Aclose(str_id); H5Tclose(mem_id); H5Tclose(ftype_id); return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_nucleus_charge (trexio_t* const file, double* const nucleus_charge, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->nucleus_group, NUCLEUS_CHARGE_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; inucleus_group, NUCLEUS_CHARGE_NAME, H5T_NATIVE_DOUBLE, nucleus_charge); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_nucleus_coord (trexio_t* const file, double* const nucleus_coord, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->nucleus_group, NUCLEUS_COORD_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; inucleus_group, NUCLEUS_COORD_NAME, H5T_NATIVE_DOUBLE, nucleus_coord); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_max_ang_mom_plus_1 (trexio_t* const file, int64_t* const ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME, H5T_NATIVE_INT64, ecp_max_ang_mom_plus_1); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_z_core (trexio_t* const file, int64_t* const ecp_z_core, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_Z_CORE_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_Z_CORE_NAME, H5T_NATIVE_INT64, ecp_z_core); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_ang_mom (trexio_t* const file, int64_t* const ecp_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_ANG_MOM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_ANG_MOM_NAME, H5T_NATIVE_INT64, ecp_ang_mom); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_nucleus_index (trexio_t* const file, int64_t* const ecp_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_NUCLEUS_INDEX_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_NUCLEUS_INDEX_NAME, H5T_NATIVE_INT64, ecp_nucleus_index); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_exponent (trexio_t* const file, double* const ecp_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_EXPONENT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_EXPONENT_NAME, H5T_NATIVE_DOUBLE, ecp_exponent); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_coefficient (trexio_t* const file, double* const ecp_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_COEFFICIENT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, ecp_coefficient); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ecp_power (trexio_t* const file, int64_t* const ecp_power, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ecp_group, ECP_POWER_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iecp_group, ECP_POWER_NAME, H5T_NATIVE_INT64, ecp_power); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_nucleus_index (trexio_t* const file, int64_t* const basis_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_NUCLEUS_INDEX_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_NUCLEUS_INDEX_NAME, H5T_NATIVE_INT64, basis_nucleus_index); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_shell_ang_mom (trexio_t* const file, int64_t* const basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_SHELL_ANG_MOM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_SHELL_ANG_MOM_NAME, H5T_NATIVE_INT64, basis_shell_ang_mom); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_shell_factor (trexio_t* const file, double* const basis_shell_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_SHELL_FACTOR_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_SHELL_FACTOR_NAME, H5T_NATIVE_DOUBLE, basis_shell_factor); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_shell_index (trexio_t* const file, int64_t* const basis_shell_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_SHELL_INDEX_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_SHELL_INDEX_NAME, H5T_NATIVE_INT64, basis_shell_index); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_exponent (trexio_t* const file, double* const basis_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_EXPONENT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_EXPONENT_NAME, H5T_NATIVE_DOUBLE, basis_exponent); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_coefficient (trexio_t* const file, double* const basis_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_COEFFICIENT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, basis_coefficient); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_basis_prim_factor (trexio_t* const file, double* const basis_prim_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->basis_group, BASIS_PRIM_FACTOR_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ibasis_group, BASIS_PRIM_FACTOR_NAME, H5T_NATIVE_DOUBLE, basis_prim_factor); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_shell (trexio_t* const file, int64_t* const ao_shell, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_group, AO_SHELL_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_group, AO_SHELL_NAME, H5T_NATIVE_INT64, ao_shell); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_normalization (trexio_t* const file, double* const ao_normalization, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_group, AO_NORMALIZATION_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_group, AO_NORMALIZATION_NAME, H5T_NATIVE_DOUBLE, ao_normalization); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_overlap (trexio_t* const file, double* const ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_OVERLAP_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_OVERLAP_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_overlap); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_kinetic (trexio_t* const file, double* const ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_KINETIC_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_KINETIC_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_kinetic); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_potential_n_e (trexio_t* const file, double* const ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_potential_n_e); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_ecp (trexio_t* const file, double* const ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_ECP_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_ECP_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_ecp); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_core_hamiltonian (trexio_t* const file, double* const ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_core_hamiltonian); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_overlap_im (trexio_t* const file, double* const ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_overlap_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_kinetic_im (trexio_t* const file, double* const ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_kinetic_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_potential_n_e_im (trexio_t* const file, double* const ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_potential_n_e_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_ecp_im (trexio_t* const file, double* const ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_ECP_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_ECP_IM_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_ecp_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_1e_int_core_hamiltonian_im (trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5T_NATIVE_DOUBLE, ao_1e_int_core_hamiltonian_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_coefficient (trexio_t* const file, double* const mo_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_group, MO_COEFFICIENT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_group, MO_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, mo_coefficient); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_coefficient_im (trexio_t* const file, double* const mo_coefficient_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_group, MO_COEFFICIENT_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_group, MO_COEFFICIENT_IM_NAME, H5T_NATIVE_DOUBLE, mo_coefficient_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_occupation (trexio_t* const file, double* const mo_occupation, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_group, MO_OCCUPATION_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_group, MO_OCCUPATION_NAME, H5T_NATIVE_DOUBLE, mo_occupation); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_energy (trexio_t* const file, double* const mo_energy, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_group, MO_ENERGY_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_group, MO_ENERGY_NAME, H5T_NATIVE_DOUBLE, mo_energy); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_spin (trexio_t* const file, int64_t* const mo_spin, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_group, MO_SPIN_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_group, MO_SPIN_NAME, H5T_NATIVE_INT64, mo_spin); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_overlap (trexio_t* const file, double* const mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_OVERLAP_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_OVERLAP_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_overlap); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_kinetic (trexio_t* const file, double* const mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_KINETIC_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_KINETIC_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_kinetic); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_potential_n_e (trexio_t* const file, double* const mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_potential_n_e); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_ecp (trexio_t* const file, double* const mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_ECP_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_ECP_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_ecp); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_core_hamiltonian (trexio_t* const file, double* const mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_core_hamiltonian); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_overlap_im (trexio_t* const file, double* const mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_overlap_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_kinetic_im (trexio_t* const file, double* const mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_kinetic_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_potential_n_e_im (trexio_t* const file, double* const mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_potential_n_e_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_ecp_im (trexio_t* const file, double* const mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_ECP_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_ECP_IM_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_ecp_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_1e_int_core_hamiltonian_im (trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; imo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5T_NATIVE_DOUBLE, mo_1e_int_core_hamiltonian_im); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_1e (trexio_t* const file, double* const rdm_1e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->rdm_group, RDM_1E_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; irdm_group, RDM_1E_NAME, H5T_NATIVE_DOUBLE, rdm_1e); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_1e_up (trexio_t* const file, double* const rdm_1e_up, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->rdm_group, RDM_1E_UP_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; irdm_group, RDM_1E_UP_NAME, H5T_NATIVE_DOUBLE, rdm_1e_up); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_1e_dn (trexio_t* const file, double* const rdm_1e_dn, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->rdm_group, RDM_1E_DN_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; irdm_group, RDM_1E_DN_NAME, H5T_NATIVE_DOUBLE, rdm_1e_dn); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_cell_a (trexio_t* const file, double* const cell_a, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_a == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->cell_group, CELL_A_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; icell_group, CELL_A_NAME, H5T_NATIVE_DOUBLE, cell_a); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_cell_b (trexio_t* const file, double* const cell_b, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_b == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->cell_group, CELL_B_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; icell_group, CELL_B_NAME, H5T_NATIVE_DOUBLE, cell_b); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_cell_c (trexio_t* const file, double* const cell_c, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_c == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->cell_group, CELL_C_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; icell_group, CELL_C_NAME, H5T_NATIVE_DOUBLE, cell_c); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_pbc_k_point (trexio_t* const file, double* const pbc_k_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->pbc_group, PBC_K_POINT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; ipbc_group, PBC_K_POINT_NAME, H5T_NATIVE_DOUBLE, pbc_k_point); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_qmc_point (trexio_t* const file, double* const qmc_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->qmc_group, QMC_POINT_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iqmc_group, QMC_POINT_NAME, H5T_NATIVE_DOUBLE, qmc_point); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_qmc_psi (trexio_t* const file, double* const qmc_psi, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->qmc_group, QMC_PSI_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iqmc_group, QMC_PSI_NAME, H5T_NATIVE_DOUBLE, qmc_psi); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_qmc_e_loc (trexio_t* const file, double* const qmc_e_loc, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->qmc_group, QMC_E_LOC_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) return TREXIO_FAILURE; // get the dataspace of the dataset hid_t dspace_id = H5Dget_space(dset_id); // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL); // check that dimensions are consistent if (rrank != (int) rank) { FREE(ddims); H5Sclose(dspace_id); H5Dclose(dset_id); return TREXIO_INVALID_ARG_3; } for (uint32_t i=0; iqmc_group, QMC_E_LOC_NAME, H5T_NATIVE_DOUBLE, qmc_e_loc); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_2e_int_eri (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, AO_2E_INT_ERI_NAME "_indices", 256); strncpy(dset_value_name, AO_2E_INT_ERI_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->ao_2e_int_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->ao_2e_int_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->ao_2e_int_group, AO_2E_INT_ERI_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_lr (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, AO_2E_INT_ERI_LR_NAME "_indices", 256); strncpy(dset_value_name, AO_2E_INT_ERI_LR_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->ao_2e_int_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->ao_2e_int_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_ao_2e_int_eri_lr_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->ao_2e_int_group, AO_2E_INT_ERI_LR_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_2e_int_eri (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, MO_2E_INT_ERI_NAME "_indices", 256); strncpy(dset_value_name, MO_2E_INT_ERI_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->mo_2e_int_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->mo_2e_int_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->mo_2e_int_group, MO_2E_INT_ERI_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_lr (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, MO_2E_INT_ERI_LR_NAME "_indices", 256); strncpy(dset_value_name, MO_2E_INT_ERI_LR_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->mo_2e_int_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->mo_2e_int_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_mo_2e_int_eri_lr_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->mo_2e_int_group, MO_2E_INT_ERI_LR_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_csf_det_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, CSF_DET_COEFFICIENT_NAME "_indices", 256); strncpy(dset_value_name, CSF_DET_COEFFICIENT_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 2}; hsize_t count_i[1] = {(hsize_t) size * 2}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->csf_group, dset_index_name, 2, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->csf_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_csf_det_coefficient_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->csf_group, CSF_DET_COEFFICIENT_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_2e (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, RDM_2E_NAME "_indices", 256); strncpy(dset_value_name, RDM_2E_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_rdm_2e_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->rdm_group, RDM_2E_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_2e_upup (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, RDM_2E_UPUP_NAME "_indices", 256); strncpy(dset_value_name, RDM_2E_UPUP_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_rdm_2e_upup_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->rdm_group, RDM_2E_UPUP_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_2e_dndn (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, RDM_2E_DNDN_NAME "_indices", 256); strncpy(dset_value_name, RDM_2E_DNDN_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_rdm_2e_dndn_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->rdm_group, RDM_2E_DNDN_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_2e_updn (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, RDM_2E_UPDN_NAME "_indices", 256); strncpy(dset_value_name, RDM_2E_UPDN_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_rdm_2e_updn_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->rdm_group, RDM_2E_UPDN_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_rdm_2e_dnup (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_read, double* const value_read) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_index_name[256]; char dset_value_name[256]; /* Build the names of the datasets */ strncpy(dset_index_name, RDM_2E_DNUP_NAME "_indices", 256); strncpy(dset_value_name, RDM_2E_DNUP_NAME "_values", 256); hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t count_i[1] = {(hsize_t) size * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; hsize_t count_v[1] = {(hsize_t) size}; int is_index = 1, is_value = 0; trexio_exit_code rc_read; // attempt to read indices rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_index_name, 4, offset_i, count_i, NULL, is_index, index_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; // attempt to read values // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read rc_read = trexio_hdf5_open_read_dset_sparse(f->rdm_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read); if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read; return rc_read; } trexio_exit_code trexio_hdf5_read_rdm_2e_dnup_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->rdm_group, RDM_2E_DNUP_NAME "_values", H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_metadata_code (trexio_t* const file, char* const metadata_code, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (metadata_code == NULL) return TREXIO_INVALID_ARG_2; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; herr_t status; // open the dataset to get its dimensions hid_t dset_id = H5Dopen(f->metadata_group, METADATA_CODE_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; imetadata_group, METADATA_AUTHOR_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; inucleus_group, NUCLEUS_LABEL_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; imo_group, MO_CLASS_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; imo_group, MO_SYMMETRY_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; istate_group, STATE_LABEL_NAME, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // allocate space for the dimensions to be read hsize_t* ddims = CALLOC( (int) rank, hsize_t); if (ddims == NULL) { H5Dclose(dset_id); return TREXIO_ALLOCATION_FAILED; } hid_t dspace = H5Dget_space(dset_id); if (dset_id <= 0) { FREE(ddims); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // get the rank of the dataset in a file int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL); if (rrank != (int) rank) { FREE(ddims); H5Dclose(dset_id); H5Sclose(dspace); return TREXIO_INVALID_ARG_3; } for (int i=0; imode == 'u') { herr_t status_del = H5Adelete(f->metadata_group, METADATA_CODE_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->metadata_group, METADATA_CODE_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_author_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_metadata_author_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->metadata_group, METADATA_AUTHOR_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->metadata_group, METADATA_AUTHOR_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_unsafe (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_metadata_unsafe(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->metadata_group, METADATA_UNSAFE_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->metadata_group, METADATA_UNSAFE_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_electron_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_electron_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->electron_group, ELECTRON_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->electron_group, ELECTRON_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_electron_up_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_electron_up_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->electron_group, ELECTRON_UP_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->electron_group, ELECTRON_UP_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_electron_dn_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_electron_dn_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->electron_group, ELECTRON_DN_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->electron_group, ELECTRON_DN_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_nucleus_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->nucleus_group, NUCLEUS_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->nucleus_group, NUCLEUS_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_repulsion (trexio_t* const file, const double num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_nucleus_repulsion(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->nucleus_group, NUCLEUS_REPULSION_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_DOUBLE); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->nucleus_group, NUCLEUS_REPULSION_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_ecp_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->ecp_group, ECP_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->ecp_group, ECP_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_prim_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_basis_prim_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->basis_group, BASIS_PRIM_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->basis_group, BASIS_PRIM_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_shell_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_basis_shell_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->basis_group, BASIS_SHELL_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->basis_group, BASIS_SHELL_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_cartesian (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_ao_cartesian(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->ao_group, AO_CARTESIAN_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->ao_group, AO_CARTESIAN_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_ao_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->ao_group, AO_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->ao_group, AO_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_mo_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->mo_group, MO_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->mo_group, MO_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_determinant_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_determinant_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->determinant_group, DETERMINANT_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->determinant_group, DETERMINANT_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_csf_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_csf_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->csf_group, CSF_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->csf_group, CSF_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_state_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_state_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->state_group, STATE_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->state_group, STATE_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_pbc_periodic (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_pbc_periodic(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->pbc_group, PBC_PERIODIC_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->pbc_group, PBC_PERIODIC_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_qmc_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_qmc_num(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->qmc_group, QMC_NUM_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the dataspace */ const hid_t dtype_id = H5Tcopy(H5T_NATIVE_INT64); if (dtype_id <= 0) return TREXIO_INVALID_ID; const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) { H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const hid_t num_id = H5Acreate(f->qmc_group, QMC_NUM_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (num_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } const herr_t status = H5Awrite(num_id, dtype_id, &num); H5Sclose(dspace_id); H5Aclose(num_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_package_version (trexio_t* const file, const char* str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_metadata_package_version(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->metadata_group, METADATA_PACKAGE_VERSION_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the datatype for variable length string */ const hid_t dtype_id = H5Tcopy(H5T_C_S1); if (dtype_id <= 0) return TREXIO_INVALID_ID; size_t str_attr_len = strlen(str) + 1; herr_t status; status = H5Tset_size(dtype_id, str_attr_len); if (status < 0) return TREXIO_FAILURE; status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM); if (status < 0) return TREXIO_FAILURE; /* Setup the dataspace */ const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) return TREXIO_INVALID_ID; /* Create the metadata_package_version attribute of metadata group */ const hid_t str_id = H5Acreate(f->metadata_group, METADATA_PACKAGE_VERSION_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (str_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } status = H5Awrite(str_id, dtype_id, str); H5Aclose(str_id); H5Sclose(dspace_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_description (trexio_t* const file, const char* str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_metadata_description(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->metadata_group, METADATA_DESCRIPTION_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the datatype for variable length string */ const hid_t dtype_id = H5Tcopy(H5T_C_S1); if (dtype_id <= 0) return TREXIO_INVALID_ID; size_t str_attr_len = strlen(str) + 1; herr_t status; status = H5Tset_size(dtype_id, str_attr_len); if (status < 0) return TREXIO_FAILURE; status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM); if (status < 0) return TREXIO_FAILURE; /* Setup the dataspace */ const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) return TREXIO_INVALID_ID; /* Create the metadata_description attribute of metadata group */ const hid_t str_id = H5Acreate(f->metadata_group, METADATA_DESCRIPTION_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (str_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } status = H5Awrite(str_id, dtype_id, str); H5Aclose(str_id); H5Sclose(dspace_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_point_group (trexio_t* const file, const char* str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_nucleus_point_group(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->nucleus_group, NUCLEUS_POINT_GROUP_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the datatype for variable length string */ const hid_t dtype_id = H5Tcopy(H5T_C_S1); if (dtype_id <= 0) return TREXIO_INVALID_ID; size_t str_attr_len = strlen(str) + 1; herr_t status; status = H5Tset_size(dtype_id, str_attr_len); if (status < 0) return TREXIO_FAILURE; status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM); if (status < 0) return TREXIO_FAILURE; /* Setup the dataspace */ const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) return TREXIO_INVALID_ID; /* Create the nucleus_point_group attribute of nucleus group */ const hid_t str_id = H5Acreate(f->nucleus_group, NUCLEUS_POINT_GROUP_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (str_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } status = H5Awrite(str_id, dtype_id, str); H5Aclose(str_id); H5Sclose(dspace_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_type (trexio_t* const file, const char* str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_basis_type(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->basis_group, BASIS_TYPE_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the datatype for variable length string */ const hid_t dtype_id = H5Tcopy(H5T_C_S1); if (dtype_id <= 0) return TREXIO_INVALID_ID; size_t str_attr_len = strlen(str) + 1; herr_t status; status = H5Tset_size(dtype_id, str_attr_len); if (status < 0) return TREXIO_FAILURE; status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM); if (status < 0) return TREXIO_FAILURE; /* Setup the dataspace */ const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) return TREXIO_INVALID_ID; /* Create the basis_type attribute of basis group */ const hid_t str_id = H5Acreate(f->basis_group, BASIS_TYPE_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (str_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } status = H5Awrite(str_id, dtype_id, str); H5Aclose(str_id); H5Sclose(dspace_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_type (trexio_t* const file, const char* str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* const f = (trexio_hdf5_t*) file; /* Delete the attribute if it exists and if the file is open in UNSAFE mode */ if (trexio_hdf5_has_mo_type(file) == TREXIO_SUCCESS && file->mode == 'u') { herr_t status_del = H5Adelete(f->mo_group, MO_TYPE_NAME); if (status_del < 0) return TREXIO_FAILURE; } /* Setup the datatype for variable length string */ const hid_t dtype_id = H5Tcopy(H5T_C_S1); if (dtype_id <= 0) return TREXIO_INVALID_ID; size_t str_attr_len = strlen(str) + 1; herr_t status; status = H5Tset_size(dtype_id, str_attr_len); if (status < 0) return TREXIO_FAILURE; status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM); if (status < 0) return TREXIO_FAILURE; /* Setup the dataspace */ const hid_t dspace_id = H5Screate(H5S_SCALAR); if (dspace_id <= 0) return TREXIO_INVALID_ID; /* Create the mo_type attribute of mo group */ const hid_t str_id = H5Acreate(f->mo_group, MO_TYPE_NAME, dtype_id, dspace_id, H5P_DEFAULT, H5P_DEFAULT); if (str_id <= 0) { H5Sclose(dspace_id); H5Tclose(dtype_id); return TREXIO_INVALID_ID; } status = H5Awrite(str_id, dtype_id, str); H5Aclose(str_id); H5Sclose(dspace_id); H5Tclose(dtype_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_charge (trexio_t* const file, const double* nucleus_charge, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->nucleus_group, NUCLEUS_CHARGE_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->nucleus_group, NUCLEUS_CHARGE_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->nucleus_group, NUCLEUS_CHARGE_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, nucleus_charge); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_coord (trexio_t* const file, const double* nucleus_coord, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->nucleus_group, NUCLEUS_COORD_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->nucleus_group, NUCLEUS_COORD_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->nucleus_group, NUCLEUS_COORD_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, nucleus_coord); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_max_ang_mom_plus_1 (trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_MAX_ANG_MOM_PLUS_1_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_max_ang_mom_plus_1); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_z_core (trexio_t* const file, const int64_t* ecp_z_core, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_Z_CORE_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_Z_CORE_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_Z_CORE_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_z_core); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_ang_mom (trexio_t* const file, const int64_t* ecp_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_ANG_MOM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_ANG_MOM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_ANG_MOM_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_ang_mom); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_nucleus_index (trexio_t* const file, const int64_t* ecp_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_NUCLEUS_INDEX_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_NUCLEUS_INDEX_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_NUCLEUS_INDEX_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_nucleus_index); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_exponent (trexio_t* const file, const double* ecp_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_EXPONENT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_EXPONENT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_EXPONENT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_exponent); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_coefficient (trexio_t* const file, const double* ecp_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_COEFFICIENT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_COEFFICIENT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_coefficient); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ecp_power (trexio_t* const file, const int64_t* ecp_power, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ecp_group, ECP_POWER_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ecp_group, ECP_POWER_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ecp_group, ECP_POWER_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ecp_power); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_nucleus_index (trexio_t* const file, const int64_t* basis_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_NUCLEUS_INDEX_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_NUCLEUS_INDEX_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_NUCLEUS_INDEX_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, basis_nucleus_index); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_shell_ang_mom (trexio_t* const file, const int64_t* basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_SHELL_ANG_MOM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_SHELL_ANG_MOM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_SHELL_ANG_MOM_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, basis_shell_ang_mom); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_shell_factor (trexio_t* const file, const double* basis_shell_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_SHELL_FACTOR_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_SHELL_FACTOR_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_SHELL_FACTOR_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, basis_shell_factor); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_shell_index (trexio_t* const file, const int64_t* basis_shell_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_SHELL_INDEX_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_SHELL_INDEX_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_SHELL_INDEX_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, basis_shell_index); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_exponent (trexio_t* const file, const double* basis_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_EXPONENT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_EXPONENT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_EXPONENT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, basis_exponent); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_coefficient (trexio_t* const file, const double* basis_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_COEFFICIENT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_COEFFICIENT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, basis_coefficient); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_basis_prim_factor (trexio_t* const file, const double* basis_prim_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->basis_group, BASIS_PRIM_FACTOR_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->basis_group, BASIS_PRIM_FACTOR_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->basis_group, BASIS_PRIM_FACTOR_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, basis_prim_factor); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_shell (trexio_t* const file, const int64_t* ao_shell, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_group, AO_SHELL_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_group, AO_SHELL_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_group, AO_SHELL_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, ao_shell); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_normalization (trexio_t* const file, const double* ao_normalization, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_group, AO_NORMALIZATION_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_group, AO_NORMALIZATION_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_group, AO_NORMALIZATION_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_normalization); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_overlap (trexio_t* const file, const double* ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_OVERLAP_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_OVERLAP_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_OVERLAP_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_overlap); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_kinetic (trexio_t* const file, const double* ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_KINETIC_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_KINETIC_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_KINETIC_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_kinetic); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_potential_n_e (trexio_t* const file, const double* ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_potential_n_e); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_ecp (trexio_t* const file, const double* ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_ECP_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_ECP_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_ECP_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_ecp); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_core_hamiltonian (trexio_t* const file, const double* ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_core_hamiltonian); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_overlap_im (trexio_t* const file, const double* ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_OVERLAP_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_overlap_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_kinetic_im (trexio_t* const file, const double* ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_KINETIC_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_kinetic_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_potential_n_e_im (trexio_t* const file, const double* ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_POTENTIAL_N_E_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_potential_n_e_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_ecp_im (trexio_t* const file, const double* ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_ECP_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_ECP_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_ECP_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_ecp_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_1e_int_core_hamiltonian_im (trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->ao_1e_int_group, AO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, ao_1e_int_core_hamiltonian_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_coefficient (trexio_t* const file, const double* mo_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_COEFFICIENT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_COEFFICIENT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_group, MO_COEFFICIENT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_coefficient); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_coefficient_im (trexio_t* const file, const double* mo_coefficient_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_COEFFICIENT_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_COEFFICIENT_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_group, MO_COEFFICIENT_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_coefficient_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_occupation (trexio_t* const file, const double* mo_occupation, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_OCCUPATION_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_OCCUPATION_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_group, MO_OCCUPATION_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_occupation); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_energy (trexio_t* const file, const double* mo_energy, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_ENERGY_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_ENERGY_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_group, MO_ENERGY_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_energy); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_spin (trexio_t* const file, const int64_t* mo_spin, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_SPIN_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_SPIN_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_group, MO_SPIN_NAME, H5T_NATIVE_INT64, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_INT64, H5S_ALL, dspace_id, H5P_DEFAULT, mo_spin); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_overlap (trexio_t* const file, const double* mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_OVERLAP_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_OVERLAP_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_OVERLAP_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_overlap); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_kinetic (trexio_t* const file, const double* mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_KINETIC_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_KINETIC_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_KINETIC_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_kinetic); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_potential_n_e (trexio_t* const file, const double* mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_potential_n_e); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_ecp (trexio_t* const file, const double* mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_ECP_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_ECP_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_ECP_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_ecp); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_core_hamiltonian (trexio_t* const file, const double* mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_core_hamiltonian); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_overlap_im (trexio_t* const file, const double* mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_OVERLAP_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_overlap_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_kinetic_im (trexio_t* const file, const double* mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_KINETIC_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_kinetic_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_potential_n_e_im (trexio_t* const file, const double* mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_POTENTIAL_N_E_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_potential_n_e_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_ecp_im (trexio_t* const file, const double* mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_ECP_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_ECP_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_ECP_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_ecp_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_1e_int_core_hamiltonian_im (trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->mo_1e_int_group, MO_1E_INT_CORE_HAMILTONIAN_IM_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, mo_1e_int_core_hamiltonian_im); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_1e (trexio_t* const file, const double* rdm_1e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->rdm_group, RDM_1E_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->rdm_group, RDM_1E_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->rdm_group, RDM_1E_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, rdm_1e); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_1e_up (trexio_t* const file, const double* rdm_1e_up, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->rdm_group, RDM_1E_UP_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->rdm_group, RDM_1E_UP_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->rdm_group, RDM_1E_UP_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, rdm_1e_up); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_1e_dn (trexio_t* const file, const double* rdm_1e_dn, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->rdm_group, RDM_1E_DN_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->rdm_group, RDM_1E_DN_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->rdm_group, RDM_1E_DN_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, rdm_1e_dn); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_cell_a (trexio_t* const file, const double* cell_a, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_a == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->cell_group, CELL_A_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->cell_group, CELL_A_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->cell_group, CELL_A_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, cell_a); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_cell_b (trexio_t* const file, const double* cell_b, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_b == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->cell_group, CELL_B_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->cell_group, CELL_B_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->cell_group, CELL_B_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, cell_b); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_cell_c (trexio_t* const file, const double* cell_c, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_c == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->cell_group, CELL_C_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->cell_group, CELL_C_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->cell_group, CELL_C_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, cell_c); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_pbc_k_point (trexio_t* const file, const double* pbc_k_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->pbc_group, PBC_K_POINT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->pbc_group, PBC_K_POINT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->pbc_group, PBC_K_POINT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, pbc_k_point); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_qmc_point (trexio_t* const file, const double* qmc_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->qmc_group, QMC_POINT_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->qmc_group, QMC_POINT_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->qmc_group, QMC_POINT_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, qmc_point); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_qmc_psi (trexio_t* const file, const double* qmc_psi, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->qmc_group, QMC_PSI_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->qmc_group, QMC_PSI_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->qmc_group, QMC_PSI_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, qmc_psi); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_qmc_e_loc (trexio_t* const file, const double* qmc_e_loc, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-native h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->qmc_group, QMC_E_LOC_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->qmc_group, QMC_E_LOC_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace_id <= 0) return TREXIO_INVALID_ID; hid_t dset_id = H5Dcreate (f->qmc_group, QMC_E_LOC_NAME, H5T_NATIVE_DOUBLE, dspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) { H5Sclose(dspace_id); return TREXIO_INVALID_ID; } herr_t status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, dspace_id, H5P_DEFAULT, qmc_e_loc); H5Dclose(dset_id); H5Sclose(dspace_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_2e_int_eri (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iao_2e_int_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->ao_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->ao_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->ao_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->ao_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_ao_2e_int_eri_lr (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iao_2e_int_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->ao_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->ao_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->ao_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->ao_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_2e_int_eri (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; imo_2e_int_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->mo_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->mo_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->mo_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->mo_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_2e_int_eri_lr (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; imo_2e_int_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->mo_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->mo_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->mo_2e_int_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->mo_2e_int_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_csf_det_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 2; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; icsf_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->csf_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->csf_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 2}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->csf_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->csf_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_2e (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; irdm_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_2e_upup (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; irdm_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_2e_dndn (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; irdm_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_2e_updn (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; irdm_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_rdm_2e_dnup (trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t index_dtype; void* index_p = NULL; uint64_t size_ranked = (uint64_t) size * 4; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; irdm_group, dset_index_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_i[1] = {(hsize_t) offset_file * 4}; hsize_t offset_v[1] = {(hsize_t) offset_file}; /* Create chunked dataset with index_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p); if (index_p != index_sparse) FREE(index_p); if (rc_write != TREXIO_SUCCESS) return rc_write; /* Create chunked dataset with value_dtype datatype and write values into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->rdm_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_code (trexio_t* const file, const char** metadata_code, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (metadata_code == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->metadata_group, METADATA_CODE_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->metadata_group, METADATA_CODE_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->metadata_group, METADATA_CODE_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, metadata_code); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_metadata_author (trexio_t* const file, const char** metadata_author, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (metadata_author == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->metadata_group, METADATA_AUTHOR_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->metadata_group, METADATA_AUTHOR_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->metadata_group, METADATA_AUTHOR_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, metadata_author); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_nucleus_label (trexio_t* const file, const char** nucleus_label, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_label == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->nucleus_group, NUCLEUS_LABEL_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->nucleus_group, NUCLEUS_LABEL_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->nucleus_group, NUCLEUS_LABEL_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, nucleus_label); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_class (trexio_t* const file, const char** mo_class, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_class == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_CLASS_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_CLASS_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->mo_group, MO_CLASS_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, mo_class); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_mo_symmetry (trexio_t* const file, const char** mo_symmetry, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_symmetry == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->mo_group, MO_SYMMETRY_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->mo_group, MO_SYMMETRY_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->mo_group, MO_SYMMETRY_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, mo_symmetry); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_state_label (trexio_t* const file, const char** state_label, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (state_label == NULL) return TREXIO_INVALID_ARG_2; trexio_hdf5_t* f = (trexio_hdf5_t*) file; /* Try to delete an existing dataset by unlinking it from the group (UNSAFE mode). NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it, thus reducing the size of the HDF5 file. In practic, this is not always the case. Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets. */ if (H5LTfind_dataset(f->state_group, STATE_LABEL_NAME) == 1 && file->mode == 'u') { herr_t status_del = H5Ldelete(f->state_group, STATE_LABEL_NAME, H5P_DEFAULT); if (status_del < 0) return TREXIO_FAILURE; } herr_t status; hid_t dset_id; /* we are going to write variable-length strings */ hid_t memtype = H5Tcopy (H5T_C_S1); if (memtype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (memtype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL); if (dspace <= 0) return TREXIO_INVALID_ID; /* code to create dataset */ hid_t filetype = H5Tcopy (H5T_FORTRAN_S1); if (filetype <= 0) return TREXIO_INVALID_ID; status = H5Tset_size (filetype, H5T_VARIABLE); if (status < 0) return TREXIO_FAILURE; dset_id = H5Dcreate (f->state_group, STATE_LABEL_NAME, filetype, dspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; status = H5Dwrite (dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, state_label); H5Dclose (dset_id); H5Sclose (dspace); H5Tclose (filetype); H5Tclose (memtype); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->metadata_group); f->metadata_group = 0; herr_t status = H5Ldelete(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->metadata_group = H5Gcreate(f->file_id, METADATA_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->metadata_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->electron_group); f->electron_group = 0; herr_t status = H5Ldelete(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->electron_group = H5Gcreate(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->electron_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->nucleus_group); f->nucleus_group = 0; herr_t status = H5Ldelete(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->nucleus_group = H5Gcreate(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->nucleus_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->ecp_group); f->ecp_group = 0; herr_t status = H5Ldelete(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->ecp_group = H5Gcreate(f->file_id, ECP_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->ecp_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->basis_group); f->basis_group = 0; herr_t status = H5Ldelete(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->basis_group = H5Gcreate(f->file_id, BASIS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->basis_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->ao_group); f->ao_group = 0; herr_t status = H5Ldelete(f->file_id, AO_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->ao_group = H5Gcreate(f->file_id, AO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->ao_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->ao_1e_int_group); f->ao_1e_int_group = 0; herr_t status = H5Ldelete(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->ao_1e_int_group = H5Gcreate(f->file_id, AO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->ao_1e_int_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->ao_2e_int_group); f->ao_2e_int_group = 0; herr_t status = H5Ldelete(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->ao_2e_int_group = H5Gcreate(f->file_id, AO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->ao_2e_int_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->mo_group); f->mo_group = 0; herr_t status = H5Ldelete(f->file_id, MO_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->mo_group = H5Gcreate(f->file_id, MO_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->mo_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->mo_1e_int_group); f->mo_1e_int_group = 0; herr_t status = H5Ldelete(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->mo_1e_int_group = H5Gcreate(f->file_id, MO_1E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->mo_1e_int_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->mo_2e_int_group); f->mo_2e_int_group = 0; herr_t status = H5Ldelete(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->mo_2e_int_group = H5Gcreate(f->file_id, MO_2E_INT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->mo_2e_int_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->determinant_group); f->determinant_group = 0; herr_t status = H5Ldelete(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->determinant_group = H5Gcreate(f->file_id, DETERMINANT_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->determinant_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->csf_group); f->csf_group = 0; herr_t status = H5Ldelete(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->csf_group = H5Gcreate(f->file_id, CSF_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->csf_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->state_group); f->state_group = 0; herr_t status = H5Ldelete(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->state_group = H5Gcreate(f->file_id, STATE_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->state_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->rdm_group); f->rdm_group = 0; herr_t status = H5Ldelete(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->rdm_group = H5Gcreate(f->file_id, RDM_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->rdm_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->cell_group); f->cell_group = 0; herr_t status = H5Ldelete(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->cell_group = H5Gcreate(f->file_id, CELL_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->cell_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->pbc_group); f->pbc_group = 0; herr_t status = H5Ldelete(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->pbc_group = H5Gcreate(f->file_id, PBC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->pbc_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_delete_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; // delete the link to the existing group: this should free the associated space H5Gclose(f->qmc_group); f->qmc_group = 0; herr_t status = H5Ldelete(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT); if (status < 0) return TREXIO_FAILURE; // re-create the group (with the new link ?) f->qmc_group = H5Gcreate(f->file_id, QMC_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); if (f->qmc_group <= 0L) return TREXIO_INVALID_ID; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_has_determinant_list(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->determinant_group == (hsize_t) 0) return TREXIO_HAS_NOT; herr_t status = H5LTfind_dataset(f->determinant_group, "determinant_list"); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_has_determinant_coefficient(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_hdf5_t* f = (trexio_hdf5_t*) file; if (f->determinant_group == (hsize_t) 0) return TREXIO_HAS_NOT; char dset_coeff_name[128]; memset(dset_coeff_name, 0, sizeof(dset_coeff_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state); } else { strncpy(dset_coeff_name, "determinant_coefficient", 24); } herr_t status = H5LTfind_dataset(f->determinant_group, dset_coeff_name); /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ if (status == 1){ return TREXIO_SUCCESS; } else if (status == 0) { return TREXIO_HAS_NOT; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_hdf5_read_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, int64_t* const list) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; if (list == NULL) return TREXIO_INVALID_ARG_6; const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; char dset_det_name[256] = "determinant_list"; hsize_t offset[1] = {(hsize_t) offset_file * dims[1]}; hsize_t count[1] = {(hsize_t) dims[0] * dims[1]}; /* Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END) 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/ return trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_det_name, (uint32_t) dims[1], offset, count, eof_read_size, 0, list); } trexio_exit_code trexio_hdf5_read_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, double* const coeff) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; if (coeff == NULL) return TREXIO_INVALID_ARG_6; char dset_coeff_name[128]; memset(dset_coeff_name, 0, sizeof(dset_coeff_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state); } else { strncpy(dset_coeff_name, "determinant_coefficient", 24); } const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hsize_t offset[1] = {(hsize_t) offset_file}; hsize_t count[1] = {(hsize_t) dims[0]}; /* Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END) 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/ return trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_coeff_name, 1, offset, count, eof_read_size, 0, coeff); } trexio_exit_code trexio_hdf5_write_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const int64_t* list) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (list == NULL) return TREXIO_INVALID_ARG_5; trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t det_dtype = H5T_NATIVE_INT64; uint64_t size_ranked = dims[1]*dims[0]; /* Arrays of chunk dims that will be used for chunking the dataset */ const hsize_t chunk_dims[1] = {size_ranked}; /* Indices and values are stored as 2 independent datasets in the HDF5 file */ char dset_det_name[256] = "determinant_list"; trexio_exit_code rc_write = TREXIO_FAILURE; /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */ if ( H5LTfind_dataset(f->determinant_group, dset_det_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with det_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_det_name, det_dtype, chunk_dims, list); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_data[1] = {(hsize_t) offset_file * dims[1]}; /* Create chunked dataset with det_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_det_name, det_dtype, chunk_dims, offset_data, list); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const double* coeff) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (coeff == NULL) return TREXIO_INVALID_ARG_5; char dset_coeff_name[128]; memset(dset_coeff_name, 0, sizeof(dset_coeff_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state); } else { strncpy(dset_coeff_name, "determinant_coefficient", 24); } trexio_hdf5_t* f = (trexio_hdf5_t*) file; hid_t det_dtype = H5T_NATIVE_DOUBLE; /* Arrays of chunk dims that will be used for chunking the dataset */ const hsize_t chunk_dims[1] = {(hsize_t) dims[0]}; trexio_exit_code rc_write = TREXIO_FAILURE; /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */ if ( H5LTfind_dataset(f->determinant_group, dset_coeff_name) != 1 ) { /* If the file does not exist -> create it and write */ /* Create chunked dataset with det_dtype datatype and write indices into it */ rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, coeff); if (rc_write != TREXIO_SUCCESS) return rc_write; } else { /* If the file exists -> open it and write */ hsize_t offset_data[1] = {(hsize_t) offset_file}; /* Create chunked dataset with det_dtype datatype and write indices into it */ rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, offset_data, coeff); if (rc_write != TREXIO_SUCCESS) return rc_write; } return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_read_determinant_coefficient_size (trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; char dset_coeff_name[128]; memset(dset_coeff_name, 0, sizeof(dset_coeff_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state); } else { strncpy(dset_coeff_name, "determinant_coefficient", 24); } const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; hid_t dset_id = H5Dopen(f->determinant_group, dset_coeff_name, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset H5Sget_simple_extent_dims(fspace_id, ddims, NULL); H5Dclose(dset_id); H5Sclose(fspace_id); *size_max = (int64_t) ddims[0]; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_create_write_dset_sparse (const hid_t group_id, const char* dset_name, const hid_t dtype_id, const hsize_t* chunk_dims, const void* data_sparse) { const int h5_rank = 1; const hsize_t maxdims[1] = {H5S_UNLIMITED}; hid_t dspace = H5Screate_simple(h5_rank, chunk_dims, maxdims); if (dspace < 0) return TREXIO_INVALID_ID; hid_t prop = H5Pcreate(H5P_DATASET_CREATE); if (prop < 0) { H5Sclose(dspace); return TREXIO_INVALID_ID; } herr_t status = H5Pset_chunk(prop, h5_rank, chunk_dims); if (status < 0) { H5Sclose(dspace); H5Pclose(prop); return TREXIO_INVALID_ID; } hid_t dset_id = H5Dcreate(group_id, dset_name, dtype_id, dspace, H5P_DEFAULT, prop, H5P_DEFAULT); if (dset_id < 0) { H5Sclose(dspace); H5Pclose(prop); return TREXIO_INVALID_ID; } status = H5Dwrite(dset_id, dtype_id, H5S_ALL, H5S_ALL, H5P_DEFAULT, data_sparse); H5Sclose(dspace); H5Pclose(prop); H5Dclose(dset_id); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_open_write_dset_sparse (const hid_t group_id, const char* dset_name, const hid_t dtype_id, const hsize_t* chunk_dims, const hsize_t* offset_file, const void* data_sparse) { const int h5_rank = 1; hid_t dset_id = H5Dopen(group_id, dset_name, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; hid_t fspace = H5Dget_space(dset_id); if (fspace < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // allocate space for the dimensions to be read hsize_t ddims[1] = {0}; // get the rank and dimensions of the dataset int rrank = H5Sget_simple_extent_dims(fspace, ddims, NULL); if (rrank != h5_rank) { H5Sclose(fspace); H5Dclose(dset_id); return TREXIO_FAILURE; } ddims[0] += chunk_dims[0]; // extend the dset size herr_t status = H5Dset_extent(dset_id, ddims); if (status < 0) { H5Sclose(fspace); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // close and reopen the file dataspace to take into account the extension H5Sclose(fspace); fspace = H5Dget_space(dset_id); if (fspace < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } // select hyperslab to be written using chunk_dims and offset values status = H5Sselect_hyperslab(fspace, H5S_SELECT_SET, offset_file, NULL, chunk_dims, NULL); if (status < 0) { H5Sclose(fspace); H5Dclose(dset_id); return TREXIO_INVALID_ID; } // create memory dataspace to write from hid_t dspace = H5Screate_simple(h5_rank, chunk_dims, NULL); if (dspace < 0) { H5Sclose(fspace); H5Sclose(dspace); H5Dclose(dset_id); return TREXIO_INVALID_ID; } status = H5Dwrite(dset_id, dtype_id, dspace, fspace, H5P_DEFAULT, data_sparse); H5Dclose(dset_id); H5Sclose(dspace); H5Sclose(fspace); if (status < 0) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_hdf5_open_read_dset_sparse (const hid_t group_id, const char* dset_name, const uint32_t dset_rank, const hsize_t* offset_file, hsize_t* const size_read, int64_t* const eof_read_size, const int is_index, void* const data_sparse ) { const int h5_rank = 1; if (dset_rank == 0) return TREXIO_INVALID_ARG_3; // get the dataset handle hid_t dset_id = H5Dopen(group_id, dset_name, H5P_DEFAULT); if (dset_id <= 0) return TREXIO_INVALID_ID; // get the dataspace of the dataset hid_t fspace_id = H5Dget_space(dset_id); if (fspace_id < 0) { H5Dclose(dset_id); return TREXIO_INVALID_ID; } /* get dims of the dset stored in the file to check whether reading with user-provided chunk size will reach end of the dataset (i.e. EOF in TEXT back end) */ hsize_t ddims[1] = {0}; int rrank = H5Sget_simple_extent_dims(fspace_id, ddims, NULL); if (rrank != h5_rank) { H5Sclose(fspace_id); H5Dclose(dset_id); return TREXIO_FAILURE; } hsize_t max_offset = offset_file[0] + size_read[0]; int is_EOF = 0; // if max_offset exceed current dim of the dset => EOF if (max_offset > ddims[0]) { is_EOF = 1; // lower the value of count to reduce the number of elements which will be read size_read[0] -= (max_offset - ddims[0]); // modified the value of eof_read_size passed by address if (eof_read_size != NULL) *eof_read_size = size_read[0]/dset_rank; } // special case when reading int indices uint64_t size_ranked = (uint64_t) size_read[0]; void* index_p = NULL; // read the datatype from the dataset and compare with the pre-defined values hid_t dtype = H5Dget_type(dset_id); if (is_index == 1) { if (H5Tequal(dtype, H5T_NATIVE_UINT8) > 0) { uint8_t* index = CALLOC(size_ranked, uint8_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; index_p = index; } else if (H5Tequal(dtype, H5T_NATIVE_UINT16) > 0) { uint16_t* index = CALLOC(size_ranked, uint16_t); if (index == NULL) return TREXIO_ALLOCATION_FAILED; index_p = index; } else { index_p = data_sparse; } } herr_t status = H5Sselect_hyperslab(fspace_id, H5S_SELECT_SET, offset_file, NULL, size_read, NULL); if (status < 0) { H5Sclose(fspace_id); H5Dclose(dset_id); if (index_p != data_sparse) FREE(index_p); return TREXIO_INVALID_ID; } hid_t memspace_id = H5Screate_simple(h5_rank, size_read, NULL); if (memspace_id < 0) { H5Sclose(fspace_id); H5Dclose(dset_id); if (index_p != data_sparse) FREE(index_p); return TREXIO_INVALID_ID; } if (is_index == 1) { status = H5Dread(dset_id, dtype, memspace_id, fspace_id, H5P_DEFAULT, index_p); } else { status = H5Dread(dset_id, dtype, memspace_id, fspace_id, H5P_DEFAULT, data_sparse); } H5Sclose(fspace_id); H5Sclose(memspace_id); H5Dclose(dset_id); if (status < 0) { if (index_p != data_sparse) FREE(index_p); return TREXIO_FAILURE; } if (is_index == 1) { if (H5Tequal(dtype, H5T_NATIVE_UINT8) > 0) { uint8_t* index = (uint8_t*) index_p; for (uint64_t i=0; i 0) { uint16_t* index = (uint16_t*) index_p; for (uint64_t i=0; i #include #include #include #include #include #include "trexio.h" #include "trexio_private.h" #include "trexio_s.h" #include "trexio_text.h" #ifdef HAVE_HDF5 #include "trexio_hdf5.h" #endif /* #include "trexio_json.h" */ const char* trexio_string_of_error (const trexio_exit_code error) { switch (error) { case TREXIO_FAILURE: return "Unknown failure"; break; case TREXIO_SUCCESS: return "Success"; break; case TREXIO_INVALID_ARG_1: return "Invalid argument 1"; break; case TREXIO_INVALID_ARG_2: return "Invalid argument 2"; break; case TREXIO_INVALID_ARG_3: return "Invalid argument 3"; break; case TREXIO_INVALID_ARG_4: return "Invalid argument 4"; break; case TREXIO_INVALID_ARG_5: return "Invalid argument 5"; break; case TREXIO_END: return "End of file"; break; case TREXIO_READONLY: return "Read-only file"; break; case TREXIO_ERRNO: return strerror(errno); break; case TREXIO_INVALID_ID: return "Invalid ID"; break; case TREXIO_ALLOCATION_FAILED: return "Allocation failed"; break; case TREXIO_HAS_NOT: return "Element absent"; break; case TREXIO_INVALID_NUM: return "Invalid (negative or 0) dimension"; break; case TREXIO_ATTR_ALREADY_EXISTS: return "Attribute already exists"; break; case TREXIO_DSET_ALREADY_EXISTS: return "Dataset already exists"; break; case TREXIO_OPEN_ERROR: return "Error opening file"; break; case TREXIO_LOCK_ERROR: return "Error locking file"; break; case TREXIO_UNLOCK_ERROR: return "Error unlocking file"; break; case TREXIO_FILE_ERROR: return "Invalid file"; break; case TREXIO_GROUP_READ_ERROR: return "Error reading group"; break; case TREXIO_GROUP_WRITE_ERROR: return "Error writing group"; break; case TREXIO_ELEM_READ_ERROR: return "Error reading element"; break; case TREXIO_ELEM_WRITE_ERROR: return "Error writing element"; break; case TREXIO_UNSAFE_ARRAY_DIM: return "Access to memory beyond allocated"; break; case TREXIO_ATTR_MISSING: return "Attribute does not exist in the file"; break; case TREXIO_DSET_MISSING: return "Dataset does not exist in the file"; break; case TREXIO_BACK_END_MISSING: return "Requested back end is disabled"; break; case TREXIO_INVALID_ARG_6: return "Invalid argument 6"; break; case TREXIO_INVALID_ARG_7: return "Invalid argument 7"; break; case TREXIO_INVALID_ARG_8: return "Invalid argument 8"; break; case TREXIO_INVALID_STR_LEN: return "Invalid max_str_len"; break; case TREXIO_INT_SIZE_OVERFLOW: return "Possible integer overflow"; break; case TREXIO_SAFE_MODE: return "Unsafe operation in safe mode"; break; case TREXIO_INVALID_ELECTRON_NUM: return "Inconsistent number of electrons"; break; case TREXIO_INVALID_DETERMINANT_NUM: return "Inconsistent number of determinants"; break; case TREXIO_INVALID_STATE: return "Inconsistent state of the file"; break; case TREXIO_VERSION_PARSING_ISSUE: return "Failed to parse package_version"; break; } return "Unknown error"; } void trexio_string_of_error_f (const trexio_exit_code error, char result[128]) { strncpy(result, trexio_string_of_error(error), 128); } bool trexio_has_back_end(back_end_t back_end) { switch (back_end) { case TREXIO_TEXT: return true; case TREXIO_HDF5: #ifdef HAVE_HDF5 return true; #else return false; #endif } return false; } bool trexio_has_backend(back_end_t back_end) { return trexio_has_back_end(back_end); } trexio_t* trexio_open(const char* file_name, const char mode, const back_end_t back_end, trexio_exit_code* const rc_open) { if (file_name == NULL || file_name[0] == '\0') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1; return NULL; } /* Check overflow in file_name */ /* Check that the mode is valid */ if (mode != 'r' && mode != 'w' && mode != 'u') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_2; return NULL; } /* Check that the back end is valid in non-read mode */ if ((back_end < 0 || back_end >= TREXIO_INVALID_BACK_END) && mode != 'r') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_3; return NULL; } /* Check that the back end is valid in read-only mode */ if ((back_end < 0 || back_end > TREXIO_INVALID_BACK_END) && mode == 'r') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_3; return NULL; } back_end_t back_end_local = back_end; /* Try to determine the applicable backend if the back_end argument is TREXIO_AUTO */ if (back_end == TREXIO_AUTO && mode == 'r') { #ifdef HAVE_HDF5 /* Check if the TREXIO file exists and if it is a directory */ trexio_exit_code rc_text = trexio_text_inquire(file_name); if (rc_text == TREXIO_SUCCESS) { back_end_local = TREXIO_TEXT; } else { /* If not, check if it is an HDF5 file */ trexio_exit_code rc_hdf5 = trexio_hdf5_inquire(file_name); if (rc_hdf5 == TREXIO_SUCCESS) { back_end_local = TREXIO_HDF5; } else { /* File is neither a directory nor an HDF5 file -> return an error */ if (rc_open != NULL) *rc_open = TREXIO_FILE_ERROR; return NULL; } } #else /* In the current implementation if HDF5 back end is not available - then there is only back end left */ back_end_local = TREXIO_TEXT; #endif } trexio_t* result = NULL; void* result_tmp = NULL; /* Allocate data structures */ switch (back_end_local) { case TREXIO_TEXT: result_tmp = malloc(sizeof(trexio_text_t)); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 result_tmp = malloc(sizeof(trexio_hdf5_t)); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; return NULL; #endif default: if (rc_open != NULL) *rc_open = TREXIO_FILE_ERROR; return NULL; /* case TREXIO_JSON: result = (trexio_t*) malloc (sizeof(trexio_json_t)); break; */ } result = (trexio_t*) result_tmp; assert (result != NULL); /* TODO: Error handling */ /* Data for the parent type */ strncpy(result->file_name, file_name, TREXIO_MAX_FILENAME_LENGTH); if (result->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1; free(result); return NULL; } result->back_end = back_end_local; result->mode = mode; result->one_based = false; // Need to be flipped in Fortran interface result->state = 0; // By default the file corresponds to a ground state int irc = pthread_mutex_init ( &(result->thread_lock), NULL); if (irc != 0) { if (rc_open != NULL) *rc_open = TREXIO_FAILURE; free(result); return NULL; } // assert (irc == 0); trexio_exit_code rc; /* Back end initialization */ rc = TREXIO_OPEN_ERROR; switch (back_end_local) { case TREXIO_TEXT: rc = trexio_text_init(result); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_init(result); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; free(result); return NULL; #endif /* case TREXIO_JSON: rc = trexio_json_init(result); break; */ } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } /* File locking */ rc = TREXIO_LOCK_ERROR; switch (back_end_local) { case TREXIO_TEXT: rc = trexio_text_lock(result); break; /* HDF5 v.>=1.10 has file locking activated by default */ case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = TREXIO_SUCCESS; break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; free(result); return NULL; #endif /* case TREXIO_JSON: rc = trexio_json_lock(result); break; */ } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = TREXIO_LOCK_ERROR; free(result); return NULL; } /* Write metadata (i.e. package version) upon creation */ rc = trexio_has_metadata_package_version(result); if (rc == TREXIO_FAILURE) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } if (rc == TREXIO_HAS_NOT) { /* Write TREXIO_PACKAGE_VERSION upon creation of the file */ switch (back_end_local) { case TREXIO_TEXT: rc = trexio_text_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; free(result); return NULL; #endif } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = rc; free(result); return NULL; } result->version_major = TREXIO_VERSION_MAJOR; result->version_minor = TREXIO_VERSION_MINOR; result->version_patch = TREXIO_VERSION_PATCH; strncpy(result->version, TREXIO_PACKAGE_VERSION, 16); } else { /* Otherwise read the metadata_package_version to get the TREXIO version upon creation of the file */ char version_origin[16]; switch (back_end_local) { case TREXIO_TEXT: rc = trexio_text_read_metadata_package_version(result, version_origin, 16); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_metadata_package_version(result, version_origin, 16); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; free(result); return NULL; #endif } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = rc; free(result); return NULL; } int16_t version_major, version_minor, version_patch; int rc_scan = sscanf(version_origin, "%3" SCNd16 ".%5" SCNd16 ".%5" SCNd16, &version_major, &version_minor, &version_patch); if (rc_scan != 3) { if (rc_open != NULL) *rc_open = TREXIO_VERSION_PARSING_ISSUE; free(result); return NULL; } result->version_major = version_major; result->version_minor = version_minor; result->version_patch = version_patch; strncpy(result->version, version_origin, 16); } if (result->version[15] != '\0' || result->version_major == 0) { if (rc_open != NULL) *rc_open = TREXIO_FAILURE; free(result); return NULL; } /* Mark the file as unsafe upon opening in UNSAFE 'u' mode */ if (mode == 'u') { rc = trexio_has_metadata_unsafe(result); if (rc == TREXIO_FAILURE) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } if (rc == TREXIO_HAS_NOT) { int64_t unsafe_val = 1; switch (back_end) { case TREXIO_TEXT: rc = trexio_text_write_metadata_unsafe(result, unsafe_val); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_metadata_unsafe(result, unsafe_val); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; free(result); return NULL; #endif } } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = rc; free(result); return NULL; } } /* Exit upon success */ if (rc_open != NULL) *rc_open = TREXIO_SUCCESS; return result; } trexio_exit_code trexio_set_one_based(trexio_t* file) { if (file == NULL) return TREXIO_FILE_ERROR; file->one_based = true; return TREXIO_SUCCESS; } trexio_exit_code trexio_close (trexio_t* file) { if (file == NULL) return TREXIO_FILE_ERROR; trexio_exit_code rc = TREXIO_FAILURE; assert(file->back_end < TREXIO_INVALID_BACK_END); /* Things to be done before closing the file in the back-end */ rc = trexio_pre_close(file); if (rc != TREXIO_SUCCESS) return rc; /* Terminate the back end */ switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_deinit(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_deinit(file); break; #else FREE(file); return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_deinit(file); break; */ } if (rc != TREXIO_SUCCESS) { FREE(file); return rc; } /* File unlocking */ rc = TREXIO_UNLOCK_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_unlock(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = TREXIO_SUCCESS; break; #else FREE(file); return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_unlock(file); break; */ } /* Terminate front end */ int irc = pthread_mutex_destroy( &(file->thread_lock) ); free(file); if (irc != 0) return TREXIO_ERRNO; if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_flush (trexio_t* file) { if (file == NULL) return TREXIO_FILE_ERROR; trexio_exit_code rc = TREXIO_FAILURE; assert(file->back_end < TREXIO_INVALID_BACK_END); /* Terminate the back end */ switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_flush(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_flush(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_flush(file); break; */ } return rc; } trexio_exit_code trexio_inquire (const char* file_name) { if (file_name == NULL || file_name[0] == '\0') return TREXIO_INVALID_ARG_1; /* First check if the TREXIO file exists and if it is a directory */ trexio_exit_code rc_text = trexio_text_inquire(file_name); #ifdef HAVE_HDF5 /* FILE_ERROR here means that the file exists but it is not a directory -> check with HDF5 */ if (rc_text == TREXIO_FILE_ERROR) { trexio_exit_code rc_hdf5 = trexio_hdf5_inquire(file_name); return rc_hdf5; /* If rc_text is TREXIO_SUCCESS -> file is a TREXIO directory; TREXIO_FAILURE -> file/directory does not exist */ } else { return rc_text; } #else return rc_text; #endif } trexio_exit_code trexio_set_state (trexio_t* file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; file->state = num; return TREXIO_SUCCESS; } trexio_exit_code trexio_get_state (trexio_t* file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; *num = file->state; return TREXIO_SUCCESS; } trexio_exit_code trexio_pre_close (trexio_t* file) { if (file == NULL) return TREXIO_FILE_ERROR; trexio_exit_code rc; /* Check consistency between number of determinants and coefficients stored in the file */ if (file->version_major >= 2 && file->version_minor >= 2) { bool has_det = (trexio_has_determinant_list(file) == TREXIO_SUCCESS); bool has_coeff = (trexio_has_determinant_coefficient(file) == TREXIO_SUCCESS); int64_t ndet, ncoeff; if (has_det && has_coeff) { rc = trexio_read_determinant_num_64(file, &ndet); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_determinant_coefficient_size(file, &ncoeff); if (rc != TREXIO_SUCCESS) return rc; /* Maybe be even more direct and use assert here so that the user's code crushes in case of inconsistency */ if (ndet != ncoeff) return TREXIO_INVALID_DETERMINANT_NUM; } } /* Up-spin and down-spin electrons */ int32_t nup, ndn, nelec; bool has_up = (trexio_has_electron_up_num(file) == TREXIO_SUCCESS); bool has_dn = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS); bool has_updn = (trexio_has_electron_num(file) == TREXIO_SUCCESS); if (file->mode != 'r') { if (has_updn && has_up && has_dn) { rc = trexio_read_electron_up_num(file, &nup); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_dn_num(file, &ndn); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num(file, &nelec); if (rc != TREXIO_SUCCESS) return rc; if (nelec != nup + ndn) { if (file->mode == 'u') { nelec = nup + ndn; rc = trexio_write_electron_num(file, nelec); if (rc != TREXIO_SUCCESS) return rc; } else { return TREXIO_INVALID_ELECTRON_NUM; } } } else if (has_up && has_dn) { rc = trexio_read_electron_up_num(file, &nup); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_dn_num(file, &ndn); if (rc != TREXIO_SUCCESS) return rc; nelec = nup + ndn; rc = trexio_write_electron_num(file, nelec); if (rc != TREXIO_SUCCESS) return rc; } else if (has_up) { rc = trexio_read_electron_up_num(file, &nup); if (rc != TREXIO_SUCCESS) return rc; ndn = 0; rc = trexio_write_electron_dn_num(file, ndn); if (rc != TREXIO_SUCCESS) return rc; nelec = nup; rc = trexio_write_electron_num(file, nelec); if (rc != TREXIO_SUCCESS) return rc; } else if (has_dn) { rc = trexio_read_electron_dn_num(file, &ndn); if (rc != TREXIO_SUCCESS) return rc; nup = 0; rc = trexio_write_electron_up_num(file, nup); if (rc != TREXIO_SUCCESS) return rc; nelec = ndn; rc = trexio_write_electron_num(file, nelec); if (rc != TREXIO_SUCCESS) return rc; } } return TREXIO_SUCCESS; } trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list, const int32_t occupied_num, bitfield_t* const bit_list, const int32_t N_int) { if (orb_list == NULL) return TREXIO_INVALID_ARG_1; if (occupied_num <= 0) return TREXIO_INVALID_ARG_2; if (bit_list == NULL) return TREXIO_INVALID_ARG_3; if (N_int <= 0) return TREXIO_INVALID_ARG_4; uint32_t i; uint32_t k; uint32_t iorb; for (int32_t j = 0 ; j < N_int ; j++) { bit_list[j] = (bitfield_t) 0; } for (int32_t pos = 0 ; pos < occupied_num ; pos++) { iorb = ((uint32_t) (orb_list[pos] + 1)) - TREXIO_ORBITAL_SHIFT; i = (uint32_t) (iorb >> TREXIO_NORB_PER_INT_SHIFT); k = (uint32_t) (iorb & (TREXIO_NORB_PER_INT - 1) ); bit_list[i] |= ((bitfield_t) 1) << k; } return TREXIO_SUCCESS; } trexio_exit_code trexio_to_orbital_list(const int32_t N_int, const bitfield_t* d1, int32_t* const list, int32_t* const occupied_num) { if (N_int <= 0) return TREXIO_INVALID_ARG_1; if (d1 == NULL) return TREXIO_INVALID_ARG_2; if (list == NULL) return TREXIO_INVALID_ARG_3; if (occupied_num == NULL) return TREXIO_INVALID_ARG_4; bitfield_t tmp; int32_t shift; int32_t k; int32_t pos; k = 0; shift = TREXIO_ORBITAL_SHIFT; for (int32_t i=0 ; imode != 'u') return TREXIO_FAILURE; return trexio_write_metadata_unsafe(file, safety_flag); } trexio_exit_code trexio_delete_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_metadata(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_metadata(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_metadata(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_electron(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_electron(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_electron(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_nucleus(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_nucleus(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_nucleus(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_ecp(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_ecp(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_ecp(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_basis(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_basis(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_basis(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_ao(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_ao(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_ao(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_ao_1e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_ao_1e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_ao_1e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_ao_2e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_ao_2e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_ao_2e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_mo(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_mo(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_mo(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_mo_1e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_mo_1e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_mo_1e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_mo_2e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_mo_2e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_mo_2e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_determinant(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_determinant(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_determinant(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_csf(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_csf(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_csf(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_state(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_state(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_state(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_rdm(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_rdm(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_rdm(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_cell(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_cell(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_cell(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_pbc(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_pbc(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_pbc(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_delete_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode != 'u') return TREXIO_SAFE_MODE; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_delete_qmc(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_delete_qmc(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_delete_qmc(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_code_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_code_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_code_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_code_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_author_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_author_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_author_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_author_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_unsafe (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_unsafe(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_unsafe(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_unsafe(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_electron_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_electron_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_electron_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_electron_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_electron_up_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_electron_up_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_electron_up_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_electron_up_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_electron_dn_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_electron_dn_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_electron_dn_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_electron_dn_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_repulsion (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_repulsion(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_repulsion(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_repulsion(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_prim_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_prim_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_prim_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_prim_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_shell_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_shell_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_shell_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_shell_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_cartesian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_cartesian(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_cartesian(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_cartesian(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_determinant_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_determinant_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_determinant_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_determinant_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_csf_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_csf_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_csf_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_csf_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_state_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_state_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_state_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_state_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_pbc_periodic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_pbc_periodic(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_pbc_periodic(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_pbc_periodic(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_qmc_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_qmc_num(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_qmc_num(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_qmc_num(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_package_version (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_package_version(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_package_version(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_package_version(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_description (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_description(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_description(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_description(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_point_group (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_point_group(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_point_group(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_point_group(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_type(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_type(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_type(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_type(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_type(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_type(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_charge (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_charge(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_charge(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_charge(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_coord (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_coord(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_coord(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_coord(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_max_ang_mom_plus_1 (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_max_ang_mom_plus_1(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_max_ang_mom_plus_1(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_max_ang_mom_plus_1(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_z_core (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_z_core(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_z_core(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_z_core(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_ang_mom(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_ang_mom(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_ang_mom(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_nucleus_index(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_nucleus_index(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_nucleus_index(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_exponent(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_exponent(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_exponent(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_coefficient(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_coefficient(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_coefficient(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp_power (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp_power(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp_power(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp_power(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_nucleus_index(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_nucleus_index(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_nucleus_index(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_shell_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_shell_ang_mom(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_shell_ang_mom(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_shell_ang_mom(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_shell_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_shell_factor(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_shell_factor(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_shell_factor(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_shell_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_shell_index(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_shell_index(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_shell_index(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_exponent(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_exponent(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_exponent(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_coefficient(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_coefficient(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_coefficient(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis_prim_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis_prim_factor(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis_prim_factor(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis_prim_factor(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_shell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_shell(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_shell(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_shell(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_normalization (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_normalization(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_normalization(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_normalization(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_overlap(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_overlap(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_overlap(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_kinetic(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_kinetic(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_kinetic(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_potential_n_e(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_potential_n_e(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_potential_n_e(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_ecp(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_ecp(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_ecp(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_core_hamiltonian(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_core_hamiltonian(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_core_hamiltonian(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_overlap_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_overlap_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_overlap_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_kinetic_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_kinetic_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_kinetic_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_potential_n_e_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_potential_n_e_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_potential_n_e_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_ecp_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_ecp_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_ecp_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int_core_hamiltonian_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int_core_hamiltonian_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int_core_hamiltonian_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_coefficient(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_coefficient(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_coefficient(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_coefficient_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_coefficient_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_coefficient_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_coefficient_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_occupation (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_occupation(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_occupation(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_occupation(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_energy (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_energy(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_energy(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_energy(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_spin (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_spin(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_spin(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_spin(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_overlap(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_overlap(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_overlap(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_kinetic(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_kinetic(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_kinetic(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_potential_n_e(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_potential_n_e(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_potential_n_e(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_ecp(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_ecp(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_ecp(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_core_hamiltonian(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_core_hamiltonian(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_core_hamiltonian(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_overlap_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_overlap_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_overlap_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_kinetic_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_kinetic_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_kinetic_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_potential_n_e_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_potential_n_e_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_potential_n_e_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_ecp_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_ecp_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_ecp_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int_core_hamiltonian_im(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int_core_hamiltonian_im(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int_core_hamiltonian_im(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_1e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_1e(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_1e(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_1e(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_1e_up (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_1e_up(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_1e_up(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_1e_up(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_1e_dn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_1e_dn(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_1e_dn(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_1e_dn(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_cell_a (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_cell_a(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_cell_a(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_cell_a(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_cell_b (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_cell_b(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_cell_b(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_cell_b(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_cell_c (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_cell_c(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_cell_c(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_cell_c(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_pbc_k_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_pbc_k_point(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_pbc_k_point(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_pbc_k_point(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_qmc_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_qmc_point(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_qmc_point(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_qmc_point(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_qmc_psi (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_qmc_psi(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_qmc_psi(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_qmc_psi(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_qmc_e_loc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_qmc_e_loc(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_qmc_e_loc(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_qmc_e_loc(file); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_2e_int_eri (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_2e_int_eri(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_2e_int_eri(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_2e_int_eri(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_2e_int_eri_lr (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_2e_int_eri_lr(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_2e_int_eri_lr(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_2e_int_eri_lr(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_2e_int_eri (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_2e_int_eri(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_2e_int_eri(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_2e_int_eri(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_2e_int_eri_lr (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_2e_int_eri_lr(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_2e_int_eri_lr(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_2e_int_eri_lr(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_csf_det_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_csf_det_coefficient(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_csf_det_coefficient(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_csf_det_coefficient(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_2e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_2e(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_2e(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_2e(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_2e_upup (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_2e_upup(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_2e_upup(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_2e_upup(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_2e_dndn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_2e_dndn(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_2e_dndn(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_2e_dndn(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_2e_updn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_2e_updn(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_2e_updn(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_2e_updn(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm_2e_dnup (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm_2e_dnup(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm_2e_dnup(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm_2e_dnup(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_code (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_code(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_code(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_code(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata_author (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata_author(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata_author(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata_author(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus_label(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus_label(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus_label(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_class (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_class(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_class(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_class(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_symmetry (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_symmetry(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_symmetry(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_symmetry(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_state_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_state_label(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_state_label(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_state_label(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_metadata(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_metadata(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_metadata(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_electron(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_electron(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_electron(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_nucleus(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_nucleus(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_nucleus(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ecp(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ecp(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ecp(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_basis(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_basis(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_basis(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_1e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_1e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_1e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_ao_2e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_ao_2e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ao_2e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_1e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_1e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_1e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_mo_2e_int(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_mo_2e_int(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_mo_2e_int(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_determinant(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_determinant(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_determinant(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_csf(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_csf(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_csf(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_state(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_state(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_state(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_rdm(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_rdm(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_rdm(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_cell(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_cell(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_cell(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_pbc(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_pbc(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_pbc(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_qmc(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_qmc(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_qmc(file); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_code_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_code_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_metadata_code_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_metadata_code_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_metadata_code_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_metadata_author_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_author_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_metadata_author_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_metadata_author_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_metadata_author_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_metadata_unsafe_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_unsafe(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_metadata_unsafe(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_metadata_unsafe(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_metadata_unsafe(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_electron_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_electron_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_electron_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_electron_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_electron_up_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_up_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_electron_up_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_electron_up_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_electron_up_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_electron_dn_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_dn_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_electron_dn_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_electron_dn_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_electron_dn_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_nucleus_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_nucleus_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_nucleus_repulsion_32 (trexio_t* const file, float* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_repulsion(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; double num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_repulsion(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_repulsion(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_nucleus_repulsion(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (float) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_ecp_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_ecp_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_basis_prim_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_prim_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_prim_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_basis_prim_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_basis_shell_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_basis_shell_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_ao_cartesian_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_cartesian(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_cartesian(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_cartesian(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_ao_cartesian(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_ao_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_ao_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_mo_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_mo_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_determinant_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_determinant_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_determinant_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_determinant_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_determinant_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_csf_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_csf_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_csf_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_csf_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_csf_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_state_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_state_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_state_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_state_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_state_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_pbc_periodic_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_periodic(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_pbc_periodic(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_pbc_periodic(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_pbc_periodic(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_qmc_num_32 (trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; int64_t num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_num(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_num(file, &num_64); break; #else rc = TREXIO_BACK_END_MISSING; break ; #endif /* case TREXIO_JSON: rc =trexio_json_read_qmc_num(file, &num_64); break; */ } if (rc != TREXIO_SUCCESS) return rc; *num = (int32_t) num_64; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_metadata_code_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_code_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_code_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_code_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_metadata_code_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_author_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_author_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_author_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_author_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_metadata_author_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_unsafe_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_metadata_unsafe(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_unsafe(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_unsafe(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_metadata_unsafe(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_electron_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_electron_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_electron_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_electron_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_electron_up_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_up_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_electron_up_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_electron_up_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_electron_up_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_electron_dn_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_electron_dn_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_electron_dn_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_electron_dn_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_electron_dn_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_nucleus_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_nucleus_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_nucleus_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_nucleus_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_nucleus_repulsion_64 (trexio_t* const file, double* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_repulsion(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_nucleus_repulsion(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_nucleus_repulsion(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_nucleus_repulsion(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_ecp_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_ecp_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_ecp_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ecp_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_basis_prim_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_basis_prim_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_basis_prim_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_basis_prim_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_basis_shell_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_basis_shell_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_basis_shell_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_basis_shell_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_ao_cartesian_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_cartesian(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_ao_cartesian(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_ao_cartesian(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ao_cartesian(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_ao_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_ao_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_ao_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ao_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_mo_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_mo_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_determinant_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_determinant_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_determinant_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_determinant_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_determinant_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_csf_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_csf_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_csf_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_csf_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_csf_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_state_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_state_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_state_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_state_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_state_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_pbc_periodic_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_periodic(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_pbc_periodic(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_pbc_periodic(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_pbc_periodic(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_qmc_num_64 (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_num(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_qmc_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_qmc_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_qmc_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_code_num (trexio_t* const file, int32_t* const num) { return trexio_read_metadata_code_num_32(file, num); } trexio_exit_code trexio_read_metadata_author_num (trexio_t* const file, int32_t* const num) { return trexio_read_metadata_author_num_32(file, num); } trexio_exit_code trexio_read_metadata_unsafe (trexio_t* const file, int32_t* const num) { return trexio_read_metadata_unsafe_32(file, num); } trexio_exit_code trexio_read_electron_num (trexio_t* const file, int32_t* const num) { return trexio_read_electron_num_32(file, num); } trexio_exit_code trexio_read_electron_up_num (trexio_t* const file, int32_t* const num) { return trexio_read_electron_up_num_32(file, num); } trexio_exit_code trexio_read_electron_dn_num (trexio_t* const file, int32_t* const num) { return trexio_read_electron_dn_num_32(file, num); } trexio_exit_code trexio_read_nucleus_num (trexio_t* const file, int32_t* const num) { return trexio_read_nucleus_num_32(file, num); } trexio_exit_code trexio_read_nucleus_repulsion (trexio_t* const file, double* const num) { return trexio_read_nucleus_repulsion_64(file, num); } trexio_exit_code trexio_read_ecp_num (trexio_t* const file, int32_t* const num) { return trexio_read_ecp_num_32(file, num); } trexio_exit_code trexio_read_basis_prim_num (trexio_t* const file, int32_t* const num) { return trexio_read_basis_prim_num_32(file, num); } trexio_exit_code trexio_read_basis_shell_num (trexio_t* const file, int32_t* const num) { return trexio_read_basis_shell_num_32(file, num); } trexio_exit_code trexio_read_ao_cartesian (trexio_t* const file, int32_t* const num) { return trexio_read_ao_cartesian_32(file, num); } trexio_exit_code trexio_read_ao_num (trexio_t* const file, int32_t* const num) { return trexio_read_ao_num_32(file, num); } trexio_exit_code trexio_read_mo_num (trexio_t* const file, int32_t* const num) { return trexio_read_mo_num_32(file, num); } trexio_exit_code trexio_read_determinant_num (trexio_t* const file, int32_t* const num) { return trexio_read_determinant_num_32(file, num); } trexio_exit_code trexio_read_csf_num (trexio_t* const file, int32_t* const num) { return trexio_read_csf_num_32(file, num); } trexio_exit_code trexio_read_state_num (trexio_t* const file, int32_t* const num) { return trexio_read_state_num_32(file, num); } trexio_exit_code trexio_read_pbc_periodic (trexio_t* const file, int32_t* const num) { return trexio_read_pbc_periodic_32(file, num); } trexio_exit_code trexio_read_qmc_num (trexio_t* const file, int32_t* const num) { return trexio_read_qmc_num_32(file, num); } trexio_exit_code trexio_read_metadata_package_version (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_package_version(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_package_version(file, str_out, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_package_version(file, str_out, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_metadata_package_version(file, str); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_description (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_description(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_description(file, str_out, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_description(file, str_out, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_metadata_description(file, str); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_nucleus_point_group (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_point_group(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_nucleus_point_group(file, str_out, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_nucleus_point_group(file, str_out, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_nucleus_point_group(file, str); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_basis_type (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_basis_type(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_basis_type(file, str_out, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_basis_type(file, str_out, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_basis_type(file, str); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_mo_type (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_type(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_type(file, str_out, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_type(file, str_out, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_mo_type(file, str); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_nucleus_charge_32 (trexio_t* const file, float* const nucleus_charge) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_charge(file, nucleus_charge_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_charge(file, nucleus_charge_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_nucleus_charge(file, nucleus_charge_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(nucleus_charge_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_coord(file, nucleus_coord_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_coord(file, nucleus_coord_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_nucleus_coord(file, nucleus_coord_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(nucleus_coord_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_max_ang_mom_plus_1_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_z_core(file, ecp_z_core_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_z_core(file, ecp_z_core_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_z_core(file, ecp_z_core_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_z_core_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_ang_mom_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_nucleus_index_64); return rc; } if (file->one_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_exponent(file, ecp_exponent_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_exponent(file, ecp_exponent_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_exponent(file, ecp_exponent_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_exponent_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_coefficient_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_power(file, ecp_power_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_power(file, ecp_power_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_power(file, ecp_power_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ecp_power_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_nucleus_index_64); return rc; } if (file->one_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_shell_ang_mom_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_shell_factor_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_index(file, basis_shell_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_index(file, basis_shell_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_index(file, basis_shell_index_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_shell_index_64); return rc; } if (file->one_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_exponent(file, basis_exponent_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_exponent(file, basis_exponent_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_exponent(file, basis_exponent_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_exponent_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_coefficient(file, basis_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_coefficient(file, basis_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_coefficient(file, basis_coefficient_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_coefficient_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(basis_prim_factor_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_shell(file, ao_shell_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_shell(file, ao_shell_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_shell(file, ao_shell_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_shell_64); return rc; } if (file->one_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_normalization(file, ao_normalization_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_normalization(file, ao_normalization_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_normalization(file, ao_normalization_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_normalization_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_overlap_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_kinetic_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_potential_n_e_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_ecp_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_core_hamiltonian_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_overlap_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_kinetic_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_potential_n_e_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_ecp_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(ao_1e_int_core_hamiltonian_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_coefficient(file, mo_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_coefficient(file, mo_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_coefficient(file, mo_coefficient_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_coefficient_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_coefficient_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_occupation(file, mo_occupation_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_occupation(file, mo_occupation_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_occupation(file, mo_occupation_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_occupation_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_energy(file, mo_energy_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_energy(file, mo_energy_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_energy(file, mo_energy_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_energy_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_spin(file, mo_spin_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_spin(file, mo_spin_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_spin(file, mo_spin_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_spin_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_overlap_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_kinetic_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_potential_n_e_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_ecp_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_core_hamiltonian_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_overlap_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_kinetic_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_potential_n_e_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_ecp_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(mo_1e_int_core_hamiltonian_im_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e(file, rdm_1e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e(file, rdm_1e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e(file, rdm_1e_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(rdm_1e_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(rdm_1e_up_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(rdm_1e_dn_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_a(file, cell_a_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_a(file, cell_a_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_a(file, cell_a_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(cell_a_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_b(file, cell_b_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_b(file, cell_b_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_b(file, cell_b_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(cell_b_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_c(file, cell_c_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_c(file, cell_c_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_c(file, cell_c_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(cell_c_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_pbc_k_point(file, pbc_k_point_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_pbc_k_point(file, pbc_k_point_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_pbc_k_point(file, pbc_k_point_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(pbc_k_point_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_point(file, qmc_point_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_point(file, qmc_point_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_point(file, qmc_point_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(qmc_point_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_psi(file, qmc_psi_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_psi(file, qmc_psi_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_psi(file, qmc_psi_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(qmc_psi_64); return rc; } if (false) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; */ } if (rc != TREXIO_SUCCESS){ FREE(qmc_e_loc_64); return rc; } if (false) { for (uint64_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_nucleus_charge_32(file, dset_out); } trexio_exit_code trexio_read_safe_nucleus_coord_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_nucleus_coord_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_max_ang_mom_plus_1_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_z_core_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_z_core_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_ang_mom_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_ang_mom_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_nucleus_index_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_nucleus_index_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_exponent_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_exponent_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_coefficient_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_coefficient_32(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_power_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_power_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_nucleus_index_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_nucleus_index_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_ang_mom_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_ang_mom_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_factor_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_factor_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_index_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_index_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_exponent_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_exponent_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_coefficient_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_coefficient_32(file, dset_out); } trexio_exit_code trexio_read_safe_basis_prim_factor_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_prim_factor_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_shell_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_shell_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_normalization_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_normalization_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_overlap_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_kinetic_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_potential_n_e_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_ecp_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_core_hamiltonian_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_overlap_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_kinetic_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_potential_n_e_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_ecp_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_core_hamiltonian_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_coefficient_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_coefficient_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_coefficient_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_coefficient_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_occupation_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_occupation_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_energy_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_energy_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_spin_32 (trexio_t* const file, int32_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_spin_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_overlap_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_kinetic_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_potential_n_e_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_ecp_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_core_hamiltonian_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_overlap_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_kinetic_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_potential_n_e_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_ecp_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_core_hamiltonian_im_32(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_32(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_up_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_up_32(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_dn_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_dn_32(file, dset_out); } trexio_exit_code trexio_read_safe_cell_a_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_a_32(file, dset_out); } trexio_exit_code trexio_read_safe_cell_b_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_b_32(file, dset_out); } trexio_exit_code trexio_read_safe_cell_c_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_c_32(file, dset_out); } trexio_exit_code trexio_read_safe_pbc_k_point_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_pbc_k_point_32(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_point_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_point_32(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_psi_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_psi_32(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_e_loc_32 (trexio_t* const file, float* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_e_loc_32(file, dset_out); } trexio_exit_code trexio_read_nucleus_charge_64 (trexio_t* const file, double* const nucleus_charge) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_charge(file, nucleus_charge, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_charge(file, nucleus_charge, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_nucleus_charge(file, nucleus_charge, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_nucleus_coord(file, nucleus_coord, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_nucleus_coord(file, nucleus_coord, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_nucleus_coord(file, nucleus_coord, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_z_core(file, ecp_z_core, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_z_core(file, ecp_z_core, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_z_core(file, ecp_z_core, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (file->one_based) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_exponent(file, ecp_exponent, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_exponent(file, ecp_exponent, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_exponent(file, ecp_exponent, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_coefficient(file, ecp_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_coefficient(file, ecp_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_coefficient(file, ecp_coefficient, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ecp_power(file, ecp_power, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ecp_power(file, ecp_power, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ecp_power(file, ecp_power, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (file->one_based) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_factor(file, basis_shell_factor, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_factor(file, basis_shell_factor, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_factor(file, basis_shell_factor, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_shell_index(file, basis_shell_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_shell_index(file, basis_shell_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_shell_index(file, basis_shell_index, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (file->one_based) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_exponent(file, basis_exponent, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_exponent(file, basis_exponent, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_exponent(file, basis_exponent, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_coefficient(file, basis_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_coefficient(file, basis_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_coefficient(file, basis_coefficient, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_basis_prim_factor(file, basis_prim_factor, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_basis_prim_factor(file, basis_prim_factor, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_basis_prim_factor(file, basis_prim_factor, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_shell(file, ao_shell, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_shell(file, ao_shell, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_shell(file, ao_shell, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (file->one_based) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_normalization(file, ao_normalization, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_normalization(file, ao_normalization, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_normalization(file, ao_normalization, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_coefficient(file, mo_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_coefficient(file, mo_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_coefficient(file, mo_coefficient, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_occupation(file, mo_occupation, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_occupation(file, mo_occupation, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_occupation(file, mo_occupation, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_energy(file, mo_energy, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_energy(file, mo_energy, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_energy(file, mo_energy, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_spin(file, mo_spin, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_spin(file, mo_spin, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_spin(file, mo_spin, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e(file, rdm_1e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e(file, rdm_1e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e(file, rdm_1e, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e_up(file, rdm_1e_up, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e_up(file, rdm_1e_up, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e_up(file, rdm_1e_up, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_a(file, cell_a, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_a(file, cell_a, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_a(file, cell_a, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_b(file, cell_b, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_b(file, cell_b, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_b(file, cell_b, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_cell_c(file, cell_c, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_cell_c(file, cell_c, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_cell_c(file, cell_c, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_pbc_k_point(file, pbc_k_point, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_pbc_k_point(file, pbc_k_point, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_pbc_k_point(file, pbc_k_point, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_point(file, qmc_point, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_point(file, qmc_point, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_point(file, qmc_point, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_psi(file, qmc_psi, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_psi(file, qmc_psi, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_psi(file, qmc_psi, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_qmc_e_loc(file, qmc_e_loc, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_qmc_e_loc(file, qmc_e_loc, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_qmc_e_loc(file, qmc_e_loc, rank, dims); break; */ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if (false) { uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_nucleus_charge_64(file, dset_out); } trexio_exit_code trexio_read_safe_nucleus_coord_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_nucleus_coord_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_max_ang_mom_plus_1_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_z_core_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_z_core_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_ang_mom_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_ang_mom_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_nucleus_index_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_nucleus_index_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_exponent_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_exponent_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_coefficient_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_coefficient_64(file, dset_out); } trexio_exit_code trexio_read_safe_ecp_power_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ecp_power_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_nucleus_index_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_nucleus_index_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_ang_mom_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_ang_mom_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_factor_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_factor_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_shell_index_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_shell_index_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_exponent_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_exponent_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_coefficient_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_coefficient_64(file, dset_out); } trexio_exit_code trexio_read_safe_basis_prim_factor_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_basis_prim_factor_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_shell_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_shell_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_normalization_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_normalization_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_overlap_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_kinetic_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_potential_n_e_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_ecp_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_core_hamiltonian_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_overlap_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_kinetic_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_potential_n_e_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_ecp_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_ao_1e_int_core_hamiltonian_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_coefficient_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_coefficient_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_coefficient_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_coefficient_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_occupation_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_occupation_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_energy_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_energy_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_spin_64 (trexio_t* const file, int64_t* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_spin_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_overlap_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_kinetic_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_potential_n_e_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_ecp_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_core_hamiltonian_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_overlap_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_kinetic_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_potential_n_e_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_ecp_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_mo_1e_int_core_hamiltonian_im_64(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_64(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_up_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_up_64(file, dset_out); } trexio_exit_code trexio_read_safe_rdm_1e_dn_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_rdm_1e_dn_64(file, dset_out); } trexio_exit_code trexio_read_safe_cell_a_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_a_64(file, dset_out); } trexio_exit_code trexio_read_safe_cell_b_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_b_64(file, dset_out); } trexio_exit_code trexio_read_safe_cell_c_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_cell_c_64(file, dset_out); } trexio_exit_code trexio_read_safe_pbc_k_point_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_pbc_k_point_64(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_point_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_point_64(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_psi_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_psi_64(file, dset_out); } trexio_exit_code trexio_read_safe_qmc_e_loc_64 (trexio_t* const file, double* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_qmc_e_loc_64(file, dset_out); } trexio_exit_code trexio_read_nucleus_charge (trexio_t* const file, double* const nucleus_charge) { return trexio_read_nucleus_charge_64(file, nucleus_charge); } trexio_exit_code trexio_read_nucleus_coord (trexio_t* const file, double* const nucleus_coord) { return trexio_read_nucleus_coord_64(file, nucleus_coord); } trexio_exit_code trexio_read_ecp_max_ang_mom_plus_1 (trexio_t* const file, int32_t* const ecp_max_ang_mom_plus_1) { return trexio_read_ecp_max_ang_mom_plus_1_32(file, ecp_max_ang_mom_plus_1); } trexio_exit_code trexio_read_ecp_z_core (trexio_t* const file, int32_t* const ecp_z_core) { return trexio_read_ecp_z_core_32(file, ecp_z_core); } trexio_exit_code trexio_read_ecp_ang_mom (trexio_t* const file, int32_t* const ecp_ang_mom) { return trexio_read_ecp_ang_mom_32(file, ecp_ang_mom); } trexio_exit_code trexio_read_ecp_nucleus_index (trexio_t* const file, int32_t* const ecp_nucleus_index) { return trexio_read_ecp_nucleus_index_32(file, ecp_nucleus_index); } trexio_exit_code trexio_read_ecp_exponent (trexio_t* const file, double* const ecp_exponent) { return trexio_read_ecp_exponent_64(file, ecp_exponent); } trexio_exit_code trexio_read_ecp_coefficient (trexio_t* const file, double* const ecp_coefficient) { return trexio_read_ecp_coefficient_64(file, ecp_coefficient); } trexio_exit_code trexio_read_ecp_power (trexio_t* const file, int32_t* const ecp_power) { return trexio_read_ecp_power_32(file, ecp_power); } trexio_exit_code trexio_read_basis_nucleus_index (trexio_t* const file, int32_t* const basis_nucleus_index) { return trexio_read_basis_nucleus_index_32(file, basis_nucleus_index); } trexio_exit_code trexio_read_basis_shell_ang_mom (trexio_t* const file, int32_t* const basis_shell_ang_mom) { return trexio_read_basis_shell_ang_mom_32(file, basis_shell_ang_mom); } trexio_exit_code trexio_read_basis_shell_factor (trexio_t* const file, double* const basis_shell_factor) { return trexio_read_basis_shell_factor_64(file, basis_shell_factor); } trexio_exit_code trexio_read_basis_shell_index (trexio_t* const file, int32_t* const basis_shell_index) { return trexio_read_basis_shell_index_32(file, basis_shell_index); } trexio_exit_code trexio_read_basis_exponent (trexio_t* const file, double* const basis_exponent) { return trexio_read_basis_exponent_64(file, basis_exponent); } trexio_exit_code trexio_read_basis_coefficient (trexio_t* const file, double* const basis_coefficient) { return trexio_read_basis_coefficient_64(file, basis_coefficient); } trexio_exit_code trexio_read_basis_prim_factor (trexio_t* const file, double* const basis_prim_factor) { return trexio_read_basis_prim_factor_64(file, basis_prim_factor); } trexio_exit_code trexio_read_ao_shell (trexio_t* const file, int32_t* const ao_shell) { return trexio_read_ao_shell_32(file, ao_shell); } trexio_exit_code trexio_read_ao_normalization (trexio_t* const file, double* const ao_normalization) { return trexio_read_ao_normalization_64(file, ao_normalization); } trexio_exit_code trexio_read_ao_1e_int_overlap (trexio_t* const file, double* const ao_1e_int_overlap) { return trexio_read_ao_1e_int_overlap_64(file, ao_1e_int_overlap); } trexio_exit_code trexio_read_ao_1e_int_kinetic (trexio_t* const file, double* const ao_1e_int_kinetic) { return trexio_read_ao_1e_int_kinetic_64(file, ao_1e_int_kinetic); } trexio_exit_code trexio_read_ao_1e_int_potential_n_e (trexio_t* const file, double* const ao_1e_int_potential_n_e) { return trexio_read_ao_1e_int_potential_n_e_64(file, ao_1e_int_potential_n_e); } trexio_exit_code trexio_read_ao_1e_int_ecp (trexio_t* const file, double* const ao_1e_int_ecp) { return trexio_read_ao_1e_int_ecp_64(file, ao_1e_int_ecp); } trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian (trexio_t* const file, double* const ao_1e_int_core_hamiltonian) { return trexio_read_ao_1e_int_core_hamiltonian_64(file, ao_1e_int_core_hamiltonian); } trexio_exit_code trexio_read_ao_1e_int_overlap_im (trexio_t* const file, double* const ao_1e_int_overlap_im) { return trexio_read_ao_1e_int_overlap_im_64(file, ao_1e_int_overlap_im); } trexio_exit_code trexio_read_ao_1e_int_kinetic_im (trexio_t* const file, double* const ao_1e_int_kinetic_im) { return trexio_read_ao_1e_int_kinetic_im_64(file, ao_1e_int_kinetic_im); } trexio_exit_code trexio_read_ao_1e_int_potential_n_e_im (trexio_t* const file, double* const ao_1e_int_potential_n_e_im) { return trexio_read_ao_1e_int_potential_n_e_im_64(file, ao_1e_int_potential_n_e_im); } trexio_exit_code trexio_read_ao_1e_int_ecp_im (trexio_t* const file, double* const ao_1e_int_ecp_im) { return trexio_read_ao_1e_int_ecp_im_64(file, ao_1e_int_ecp_im); } trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_im (trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im) { return trexio_read_ao_1e_int_core_hamiltonian_im_64(file, ao_1e_int_core_hamiltonian_im); } trexio_exit_code trexio_read_mo_coefficient (trexio_t* const file, double* const mo_coefficient) { return trexio_read_mo_coefficient_64(file, mo_coefficient); } trexio_exit_code trexio_read_mo_coefficient_im (trexio_t* const file, double* const mo_coefficient_im) { return trexio_read_mo_coefficient_im_64(file, mo_coefficient_im); } trexio_exit_code trexio_read_mo_occupation (trexio_t* const file, double* const mo_occupation) { return trexio_read_mo_occupation_64(file, mo_occupation); } trexio_exit_code trexio_read_mo_energy (trexio_t* const file, double* const mo_energy) { return trexio_read_mo_energy_64(file, mo_energy); } trexio_exit_code trexio_read_mo_spin (trexio_t* const file, int32_t* const mo_spin) { return trexio_read_mo_spin_32(file, mo_spin); } trexio_exit_code trexio_read_mo_1e_int_overlap (trexio_t* const file, double* const mo_1e_int_overlap) { return trexio_read_mo_1e_int_overlap_64(file, mo_1e_int_overlap); } trexio_exit_code trexio_read_mo_1e_int_kinetic (trexio_t* const file, double* const mo_1e_int_kinetic) { return trexio_read_mo_1e_int_kinetic_64(file, mo_1e_int_kinetic); } trexio_exit_code trexio_read_mo_1e_int_potential_n_e (trexio_t* const file, double* const mo_1e_int_potential_n_e) { return trexio_read_mo_1e_int_potential_n_e_64(file, mo_1e_int_potential_n_e); } trexio_exit_code trexio_read_mo_1e_int_ecp (trexio_t* const file, double* const mo_1e_int_ecp) { return trexio_read_mo_1e_int_ecp_64(file, mo_1e_int_ecp); } trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian (trexio_t* const file, double* const mo_1e_int_core_hamiltonian) { return trexio_read_mo_1e_int_core_hamiltonian_64(file, mo_1e_int_core_hamiltonian); } trexio_exit_code trexio_read_mo_1e_int_overlap_im (trexio_t* const file, double* const mo_1e_int_overlap_im) { return trexio_read_mo_1e_int_overlap_im_64(file, mo_1e_int_overlap_im); } trexio_exit_code trexio_read_mo_1e_int_kinetic_im (trexio_t* const file, double* const mo_1e_int_kinetic_im) { return trexio_read_mo_1e_int_kinetic_im_64(file, mo_1e_int_kinetic_im); } trexio_exit_code trexio_read_mo_1e_int_potential_n_e_im (trexio_t* const file, double* const mo_1e_int_potential_n_e_im) { return trexio_read_mo_1e_int_potential_n_e_im_64(file, mo_1e_int_potential_n_e_im); } trexio_exit_code trexio_read_mo_1e_int_ecp_im (trexio_t* const file, double* const mo_1e_int_ecp_im) { return trexio_read_mo_1e_int_ecp_im_64(file, mo_1e_int_ecp_im); } trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_im (trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im) { return trexio_read_mo_1e_int_core_hamiltonian_im_64(file, mo_1e_int_core_hamiltonian_im); } trexio_exit_code trexio_read_rdm_1e (trexio_t* const file, double* const rdm_1e) { return trexio_read_rdm_1e_64(file, rdm_1e); } trexio_exit_code trexio_read_rdm_1e_up (trexio_t* const file, double* const rdm_1e_up) { return trexio_read_rdm_1e_up_64(file, rdm_1e_up); } trexio_exit_code trexio_read_rdm_1e_dn (trexio_t* const file, double* const rdm_1e_dn) { return trexio_read_rdm_1e_dn_64(file, rdm_1e_dn); } trexio_exit_code trexio_read_cell_a (trexio_t* const file, double* const cell_a) { return trexio_read_cell_a_64(file, cell_a); } trexio_exit_code trexio_read_cell_b (trexio_t* const file, double* const cell_b) { return trexio_read_cell_b_64(file, cell_b); } trexio_exit_code trexio_read_cell_c (trexio_t* const file, double* const cell_c) { return trexio_read_cell_c_64(file, cell_c); } trexio_exit_code trexio_read_pbc_k_point (trexio_t* const file, double* const pbc_k_point) { return trexio_read_pbc_k_point_64(file, pbc_k_point); } trexio_exit_code trexio_read_qmc_point (trexio_t* const file, double* const qmc_point) { return trexio_read_qmc_point_64(file, qmc_point); } trexio_exit_code trexio_read_qmc_psi (trexio_t* const file, double* const qmc_psi) { return trexio_read_qmc_psi_64(file, qmc_psi); } trexio_exit_code trexio_read_qmc_e_loc (trexio_t* const file, double* const qmc_e_loc) { return trexio_read_qmc_e_loc_64(file, qmc_e_loc); } trexio_exit_code trexio_read_safe_nucleus_charge (trexio_t* const file, double* const nucleus_charge, const int64_t dim_out) { return trexio_read_safe_nucleus_charge_64(file, nucleus_charge, dim_out); } trexio_exit_code trexio_read_safe_nucleus_coord (trexio_t* const file, double* const nucleus_coord, const int64_t dim_out) { return trexio_read_safe_nucleus_coord_64(file, nucleus_coord, dim_out); } trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1 (trexio_t* const file, int32_t* const ecp_max_ang_mom_plus_1, const int64_t dim_out) { return trexio_read_safe_ecp_max_ang_mom_plus_1_32(file, ecp_max_ang_mom_plus_1, dim_out); } trexio_exit_code trexio_read_safe_ecp_z_core (trexio_t* const file, int32_t* const ecp_z_core, const int64_t dim_out) { return trexio_read_safe_ecp_z_core_32(file, ecp_z_core, dim_out); } trexio_exit_code trexio_read_safe_ecp_ang_mom (trexio_t* const file, int32_t* const ecp_ang_mom, const int64_t dim_out) { return trexio_read_safe_ecp_ang_mom_32(file, ecp_ang_mom, dim_out); } trexio_exit_code trexio_read_safe_ecp_nucleus_index (trexio_t* const file, int32_t* const ecp_nucleus_index, const int64_t dim_out) { return trexio_read_safe_ecp_nucleus_index_32(file, ecp_nucleus_index, dim_out); } trexio_exit_code trexio_read_safe_ecp_exponent (trexio_t* const file, double* const ecp_exponent, const int64_t dim_out) { return trexio_read_safe_ecp_exponent_64(file, ecp_exponent, dim_out); } trexio_exit_code trexio_read_safe_ecp_coefficient (trexio_t* const file, double* const ecp_coefficient, const int64_t dim_out) { return trexio_read_safe_ecp_coefficient_64(file, ecp_coefficient, dim_out); } trexio_exit_code trexio_read_safe_ecp_power (trexio_t* const file, int32_t* const ecp_power, const int64_t dim_out) { return trexio_read_safe_ecp_power_32(file, ecp_power, dim_out); } trexio_exit_code trexio_read_safe_basis_nucleus_index (trexio_t* const file, int32_t* const basis_nucleus_index, const int64_t dim_out) { return trexio_read_safe_basis_nucleus_index_32(file, basis_nucleus_index, dim_out); } trexio_exit_code trexio_read_safe_basis_shell_ang_mom (trexio_t* const file, int32_t* const basis_shell_ang_mom, const int64_t dim_out) { return trexio_read_safe_basis_shell_ang_mom_32(file, basis_shell_ang_mom, dim_out); } trexio_exit_code trexio_read_safe_basis_shell_factor (trexio_t* const file, double* const basis_shell_factor, const int64_t dim_out) { return trexio_read_safe_basis_shell_factor_64(file, basis_shell_factor, dim_out); } trexio_exit_code trexio_read_safe_basis_shell_index (trexio_t* const file, int32_t* const basis_shell_index, const int64_t dim_out) { return trexio_read_safe_basis_shell_index_32(file, basis_shell_index, dim_out); } trexio_exit_code trexio_read_safe_basis_exponent (trexio_t* const file, double* const basis_exponent, const int64_t dim_out) { return trexio_read_safe_basis_exponent_64(file, basis_exponent, dim_out); } trexio_exit_code trexio_read_safe_basis_coefficient (trexio_t* const file, double* const basis_coefficient, const int64_t dim_out) { return trexio_read_safe_basis_coefficient_64(file, basis_coefficient, dim_out); } trexio_exit_code trexio_read_safe_basis_prim_factor (trexio_t* const file, double* const basis_prim_factor, const int64_t dim_out) { return trexio_read_safe_basis_prim_factor_64(file, basis_prim_factor, dim_out); } trexio_exit_code trexio_read_safe_ao_shell (trexio_t* const file, int32_t* const ao_shell, const int64_t dim_out) { return trexio_read_safe_ao_shell_32(file, ao_shell, dim_out); } trexio_exit_code trexio_read_safe_ao_normalization (trexio_t* const file, double* const ao_normalization, const int64_t dim_out) { return trexio_read_safe_ao_normalization_64(file, ao_normalization, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap (trexio_t* const file, double* const ao_1e_int_overlap, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_overlap_64(file, ao_1e_int_overlap, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic (trexio_t* const file, double* const ao_1e_int_kinetic, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_kinetic_64(file, ao_1e_int_kinetic, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e (trexio_t* const file, double* const ao_1e_int_potential_n_e, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_potential_n_e_64(file, ao_1e_int_potential_n_e, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp (trexio_t* const file, double* const ao_1e_int_ecp, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_ecp_64(file, ao_1e_int_ecp, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian (trexio_t* const file, double* const ao_1e_int_core_hamiltonian, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_core_hamiltonian_64(file, ao_1e_int_core_hamiltonian, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im (trexio_t* const file, double* const ao_1e_int_overlap_im, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_overlap_im_64(file, ao_1e_int_overlap_im, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im (trexio_t* const file, double* const ao_1e_int_kinetic_im, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_kinetic_im_64(file, ao_1e_int_kinetic_im, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im (trexio_t* const file, double* const ao_1e_int_potential_n_e_im, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_potential_n_e_im_64(file, ao_1e_int_potential_n_e_im, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im (trexio_t* const file, double* const ao_1e_int_ecp_im, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_ecp_im_64(file, ao_1e_int_ecp_im, dim_out); } trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im (trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im, const int64_t dim_out) { return trexio_read_safe_ao_1e_int_core_hamiltonian_im_64(file, ao_1e_int_core_hamiltonian_im, dim_out); } trexio_exit_code trexio_read_safe_mo_coefficient (trexio_t* const file, double* const mo_coefficient, const int64_t dim_out) { return trexio_read_safe_mo_coefficient_64(file, mo_coefficient, dim_out); } trexio_exit_code trexio_read_safe_mo_coefficient_im (trexio_t* const file, double* const mo_coefficient_im, const int64_t dim_out) { return trexio_read_safe_mo_coefficient_im_64(file, mo_coefficient_im, dim_out); } trexio_exit_code trexio_read_safe_mo_occupation (trexio_t* const file, double* const mo_occupation, const int64_t dim_out) { return trexio_read_safe_mo_occupation_64(file, mo_occupation, dim_out); } trexio_exit_code trexio_read_safe_mo_energy (trexio_t* const file, double* const mo_energy, const int64_t dim_out) { return trexio_read_safe_mo_energy_64(file, mo_energy, dim_out); } trexio_exit_code trexio_read_safe_mo_spin (trexio_t* const file, int32_t* const mo_spin, const int64_t dim_out) { return trexio_read_safe_mo_spin_32(file, mo_spin, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap (trexio_t* const file, double* const mo_1e_int_overlap, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_overlap_64(file, mo_1e_int_overlap, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic (trexio_t* const file, double* const mo_1e_int_kinetic, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_kinetic_64(file, mo_1e_int_kinetic, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e (trexio_t* const file, double* const mo_1e_int_potential_n_e, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_potential_n_e_64(file, mo_1e_int_potential_n_e, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp (trexio_t* const file, double* const mo_1e_int_ecp, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_ecp_64(file, mo_1e_int_ecp, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian (trexio_t* const file, double* const mo_1e_int_core_hamiltonian, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_core_hamiltonian_64(file, mo_1e_int_core_hamiltonian, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im (trexio_t* const file, double* const mo_1e_int_overlap_im, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_overlap_im_64(file, mo_1e_int_overlap_im, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im (trexio_t* const file, double* const mo_1e_int_kinetic_im, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_kinetic_im_64(file, mo_1e_int_kinetic_im, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im (trexio_t* const file, double* const mo_1e_int_potential_n_e_im, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_potential_n_e_im_64(file, mo_1e_int_potential_n_e_im, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im (trexio_t* const file, double* const mo_1e_int_ecp_im, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_ecp_im_64(file, mo_1e_int_ecp_im, dim_out); } trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im (trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im, const int64_t dim_out) { return trexio_read_safe_mo_1e_int_core_hamiltonian_im_64(file, mo_1e_int_core_hamiltonian_im, dim_out); } trexio_exit_code trexio_read_safe_rdm_1e (trexio_t* const file, double* const rdm_1e, const int64_t dim_out) { return trexio_read_safe_rdm_1e_64(file, rdm_1e, dim_out); } trexio_exit_code trexio_read_safe_rdm_1e_up (trexio_t* const file, double* const rdm_1e_up, const int64_t dim_out) { return trexio_read_safe_rdm_1e_up_64(file, rdm_1e_up, dim_out); } trexio_exit_code trexio_read_safe_rdm_1e_dn (trexio_t* const file, double* const rdm_1e_dn, const int64_t dim_out) { return trexio_read_safe_rdm_1e_dn_64(file, rdm_1e_dn, dim_out); } trexio_exit_code trexio_read_safe_cell_a (trexio_t* const file, double* const cell_a, const int64_t dim_out) { return trexio_read_safe_cell_a_64(file, cell_a, dim_out); } trexio_exit_code trexio_read_safe_cell_b (trexio_t* const file, double* const cell_b, const int64_t dim_out) { return trexio_read_safe_cell_b_64(file, cell_b, dim_out); } trexio_exit_code trexio_read_safe_cell_c (trexio_t* const file, double* const cell_c, const int64_t dim_out) { return trexio_read_safe_cell_c_64(file, cell_c, dim_out); } trexio_exit_code trexio_read_safe_pbc_k_point (trexio_t* const file, double* const pbc_k_point, const int64_t dim_out) { return trexio_read_safe_pbc_k_point_64(file, pbc_k_point, dim_out); } trexio_exit_code trexio_read_safe_qmc_point (trexio_t* const file, double* const qmc_point, const int64_t dim_out) { return trexio_read_safe_qmc_point_64(file, qmc_point, dim_out); } trexio_exit_code trexio_read_safe_qmc_psi (trexio_t* const file, double* const qmc_psi, const int64_t dim_out) { return trexio_read_safe_qmc_psi_64(file, qmc_psi, dim_out); } trexio_exit_code trexio_read_safe_qmc_e_loc (trexio_t* const file, double* const qmc_e_loc, const int64_t dim_out) { return trexio_read_safe_qmc_e_loc_64(file, qmc_e_loc, dim_out); } trexio_exit_code trexio_read_safe_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read ) { return trexio_read_ao_2e_int_eri(file, offset_file, buffer_size_read, index_sparse_read, value_sparse_read); } trexio_exit_code trexio_read_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (*buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; if (trexio_has_ao_2e_int_eri(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_ao_2e_int_eri_size(file, &size_max); if (rc != TREXIO_SUCCESS) return rc; int64_t num; rc = trexio_read_ao_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered int64_t eof_read_size = 0L; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_2e_int_eri(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_2e_int_eri(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_ao_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_ao_2e_int_eri_lr(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_ao_2e_int_eri_lr(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_ao_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_2e_int_eri(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_2e_int_eri(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_mo_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_mo_2e_int_eri_lr(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_mo_2e_int_eri_lr(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_mo_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_csf_det_coefficient(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_csf_det_coefficient(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_csf_det_coefficient(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_2e(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_2e(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_2e_upup(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_2e_upup(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_upup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_2e_dndn(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_2e_dndn(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_dndn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_2e_updn(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_2e_updn(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_updn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_read_rdm_2e_dnup(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_rdm_2e_dnup(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_dnup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size = eof_read_size; // shift indices to be one-based if Fortran API is used if (file->one_based) { // if EOF is reached - shift only indices that have been read, not an entire buffer uint64_t index_size = rank*(*buffer_size) ; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: return trexio_text_read_ao_2e_int_eri_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_ao_2e_int_eri_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ao_2e_int_eri_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_ao_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_2e_int_eri_lr(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_ao_2e_int_eri_lr_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_ao_2e_int_eri_lr_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ao_2e_int_eri_lr_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_mo_2e_int_eri_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_2e_int_eri(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_2e_int_eri_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_2e_int_eri_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_mo_2e_int_eri_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_mo_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_2e_int_eri_lr(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_2e_int_eri_lr_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_2e_int_eri_lr_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_mo_2e_int_eri_lr_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_csf_det_coefficient_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_csf_det_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_csf_det_coefficient_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_csf_det_coefficient_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_csf_det_coefficient_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_rdm_2e_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_2e(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_rdm_2e_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_rdm_2e_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_rdm_2e_upup_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_2e_upup(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_rdm_2e_upup_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_rdm_2e_upup_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_upup_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_rdm_2e_dndn_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_2e_dndn(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_rdm_2e_dndn_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_rdm_2e_dndn_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_dndn_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_rdm_2e_updn_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_2e_updn(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_rdm_2e_updn_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_rdm_2e_updn_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_updn_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_rdm_2e_dnup_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_2e_dnup(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_rdm_2e_dnup_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_rdm_2e_dnup_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_rdm_2e_dnup_size(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_metadata_code_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_code(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t metadata_code_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_code_num_64(file, &(metadata_code_num)); if (rc != TREXIO_SUCCESS) return rc; if (metadata_code_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {metadata_code_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_code(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_code(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_metadata_code(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_code (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_code(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_code_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_metadata_code_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_read_metadata_author_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_author(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t metadata_author_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_author_num_64(file, &(metadata_author_num)); if (rc != TREXIO_SUCCESS) return rc; if (metadata_author_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {metadata_author_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_metadata_author(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_metadata_author(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_metadata_author(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_metadata_author (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_author(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_author_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_metadata_author_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_read_nucleus_label_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_label(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_nucleus_label(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_nucleus_label(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_nucleus_label(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_nucleus_label (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_label(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_nucleus_label_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_read_mo_class_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_class(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_class(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_class(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_class(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_mo_class (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_class(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_mo_class_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_read_mo_symmetry_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_symmetry(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_mo_symmetry(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_mo_symmetry(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_mo_symmetry(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_mo_symmetry (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_symmetry(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_mo_symmetry_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_read_state_label_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_state_label(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t state_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_state_num_64(file, &(state_num)); if (rc != TREXIO_SUCCESS) return rc; if (state_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {state_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_state_label(file, dset_out, rank, dims, (uint32_t) max_str_len); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_state_label(file, dset_out, rank, dims, (uint32_t) max_str_len); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_state_label(file, dset_out, rank, dims); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_state_label (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_state_label(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_state_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_state_label_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } trexio_exit_code trexio_write_metadata_code_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_metadata_code_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_code_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_code_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_code_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_author_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_metadata_author_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_author_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_author_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_author_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_unsafe_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_metadata_unsafe(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_unsafe(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_unsafe(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_unsafe(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_electron_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_up_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_electron_up_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_up_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_up_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_up_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_dn_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_dn_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_dn_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_dn_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_nucleus_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_nucleus_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_nucleus_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_nucleus_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_repulsion_32 (trexio_t* const file, const float num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_nucleus_repulsion(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_nucleus_repulsion(file, (double) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_nucleus_repulsion(file, (double) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_nucleus_repulsion(file, (double) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ecp_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_ecp_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ecp_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ecp_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ecp_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_basis_prim_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_basis_prim_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_basis_prim_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_basis_prim_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_basis_prim_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_basis_shell_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_basis_shell_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_basis_shell_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_basis_shell_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_basis_shell_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ao_cartesian_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_ao_cartesian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ao_cartesian(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ao_cartesian(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ao_cartesian(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ao_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_ao_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ao_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ao_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ao_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_mo_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_mo_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_mo_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_mo_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_mo_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_determinant_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_determinant_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_determinant_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_determinant_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_determinant_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_csf_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_csf_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_csf_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_csf_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_csf_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_state_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_state_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_state_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_state_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_state_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_pbc_periodic_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_pbc_periodic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_pbc_periodic(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_pbc_periodic(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_pbc_periodic(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_qmc_num_32 (trexio_t* const file, const int32_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_qmc_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_qmc_num(file, (int64_t) num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_qmc_num(file, (int64_t) num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_qmc_num(file, (int64_t) num); break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_code_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_metadata_code_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_code_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_code_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_code_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_author_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_metadata_author_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_author_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_author_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_author_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_unsafe_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_metadata_unsafe(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_unsafe(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_unsafe(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_unsafe(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_electron_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_up_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_electron_up_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_up_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_up_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_up_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_electron_dn_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_electron_dn_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_electron_dn_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_electron_dn_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_nucleus_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_nucleus_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_nucleus_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_nucleus_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_repulsion_64 (trexio_t* const file, const double num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_nucleus_repulsion(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_nucleus_repulsion(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_nucleus_repulsion(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_nucleus_repulsion(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ecp_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_ecp_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ecp_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ecp_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ecp_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_basis_prim_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_basis_prim_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_basis_prim_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_basis_prim_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_basis_prim_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_basis_shell_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_basis_shell_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_basis_shell_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_basis_shell_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_basis_shell_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ao_cartesian_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_ao_cartesian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ao_cartesian(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ao_cartesian(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ao_cartesian(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_ao_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_ao_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_ao_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_ao_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_ao_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_mo_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_mo_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_mo_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_mo_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_mo_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_determinant_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_determinant_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_determinant_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_determinant_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_determinant_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_csf_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_csf_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_csf_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_csf_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_csf_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_state_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_state_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_state_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_state_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_state_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_pbc_periodic_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_pbc_periodic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_pbc_periodic(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_pbc_periodic(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_pbc_periodic(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_qmc_num_64 (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_qmc_num(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_qmc_num(file, num); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_qmc_num(file, num); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_qmc_num(file, num); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_code_num (trexio_t* const file, const int32_t num) { return trexio_write_metadata_code_num_32(file, num); } trexio_exit_code trexio_write_metadata_author_num (trexio_t* const file, const int32_t num) { return trexio_write_metadata_author_num_32(file, num); } trexio_exit_code trexio_write_metadata_unsafe (trexio_t* const file, const int32_t num) { return trexio_write_metadata_unsafe_32(file, num); } trexio_exit_code trexio_write_electron_num (trexio_t* const file, const int32_t num) { return trexio_write_electron_num_32(file, num); } trexio_exit_code trexio_write_electron_up_num (trexio_t* const file, const int32_t num) { return trexio_write_electron_up_num_32(file, num); } trexio_exit_code trexio_write_electron_dn_num (trexio_t* const file, const int32_t num) { return trexio_write_electron_dn_num_32(file, num); } trexio_exit_code trexio_write_nucleus_num (trexio_t* const file, const int32_t num) { return trexio_write_nucleus_num_32(file, num); } trexio_exit_code trexio_write_nucleus_repulsion (trexio_t* const file, const double num) { return trexio_write_nucleus_repulsion_64(file, num); } trexio_exit_code trexio_write_ecp_num (trexio_t* const file, const int32_t num) { return trexio_write_ecp_num_32(file, num); } trexio_exit_code trexio_write_basis_prim_num (trexio_t* const file, const int32_t num) { return trexio_write_basis_prim_num_32(file, num); } trexio_exit_code trexio_write_basis_shell_num (trexio_t* const file, const int32_t num) { return trexio_write_basis_shell_num_32(file, num); } trexio_exit_code trexio_write_ao_cartesian (trexio_t* const file, const int32_t num) { return trexio_write_ao_cartesian_32(file, num); } trexio_exit_code trexio_write_ao_num (trexio_t* const file, const int32_t num) { return trexio_write_ao_num_32(file, num); } trexio_exit_code trexio_write_mo_num (trexio_t* const file, const int32_t num) { return trexio_write_mo_num_32(file, num); } trexio_exit_code trexio_write_determinant_num (trexio_t* const file, const int32_t num) { return trexio_write_determinant_num_32(file, num); } trexio_exit_code trexio_write_csf_num (trexio_t* const file, const int32_t num) { return trexio_write_csf_num_32(file, num); } trexio_exit_code trexio_write_state_num (trexio_t* const file, const int32_t num) { return trexio_write_state_num_32(file, num); } trexio_exit_code trexio_write_pbc_periodic (trexio_t* const file, const int32_t num) { return trexio_write_pbc_periodic_32(file, num); } trexio_exit_code trexio_write_qmc_num (trexio_t* const file, const int32_t num) { return trexio_write_qmc_num_32(file, num); } trexio_exit_code trexio_write_metadata_package_version (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_package_version(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_package_version(file, str); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_package_version(file, str); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_package_version(file, str); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_metadata_description (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_description(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_metadata_description(file, str); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_metadata_description(file, str); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_metadata_description(file, str); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_point_group (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_point_group(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_nucleus_point_group(file, str); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_nucleus_point_group(file, str); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_nucleus_point_group(file, str); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_basis_type (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_basis_type(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_basis_type(file, str); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_basis_type(file, str); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_basis_type(file, str); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_mo_type (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_type(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_mo_type(file, str); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_mo_type(file, str); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_mo_type(file, str); */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_nucleus_charge_32 (trexio_t* const file, const float* nucleus_charge) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_charge(file, nucleus_charge_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_charge(file, nucleus_charge_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_charge(file, nucleus_charge_64, rank, dims); break; */ } FREE(nucleus_charge_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_nucleus_coord_32 (trexio_t* const file, const float* nucleus_coord) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_coord(file, nucleus_coord_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_coord(file, nucleus_coord_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_coord(file, nucleus_coord_64, rank, dims); break; */ } FREE(nucleus_coord_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1_32 (trexio_t* const file, const int32_t* ecp_max_ang_mom_plus_1) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_64, rank, dims); break; */ } FREE(ecp_max_ang_mom_plus_1_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_z_core_32 (trexio_t* const file, const int32_t* ecp_z_core) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_z_core(file, ecp_z_core_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_z_core(file, ecp_z_core_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_z_core(file, ecp_z_core_64, rank, dims); break; */ } FREE(ecp_z_core_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_ang_mom_32 (trexio_t* const file, const int32_t* ecp_ang_mom) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_ang_mom(file, ecp_ang_mom_64, rank, dims); break; */ } FREE(ecp_ang_mom_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_nucleus_index_32 (trexio_t* const file, const int32_t* ecp_nucleus_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; uint64_t dim_size = 1; for (uint32_t i=0; ione_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_nucleus_index(file, ecp_nucleus_index_64, rank, dims); break; */ } FREE(ecp_nucleus_index_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_exponent_32 (trexio_t* const file, const float* ecp_exponent) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_exponent(file, ecp_exponent_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_exponent(file, ecp_exponent_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_exponent(file, ecp_exponent_64, rank, dims); break; */ } FREE(ecp_exponent_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_coefficient_32 (trexio_t* const file, const float* ecp_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_coefficient(file, ecp_coefficient_64, rank, dims); break; */ } FREE(ecp_coefficient_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ecp_power_32 (trexio_t* const file, const int32_t* ecp_power) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_power(file, ecp_power_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_power(file, ecp_power_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_power(file, ecp_power_64, rank, dims); break; */ } FREE(ecp_power_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_nucleus_index_32 (trexio_t* const file, const int32_t* basis_nucleus_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; uint64_t dim_size = 1; for (uint32_t i=0; ione_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_nucleus_index(file, basis_nucleus_index_64, rank, dims); break; */ } FREE(basis_nucleus_index_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_shell_ang_mom_32 (trexio_t* const file, const int32_t* basis_shell_ang_mom) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_ang_mom(file, basis_shell_ang_mom_64, rank, dims); break; */ } FREE(basis_shell_ang_mom_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_shell_factor_32 (trexio_t* const file, const float* basis_shell_factor) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_factor(file, basis_shell_factor_64, rank, dims); break; */ } FREE(basis_shell_factor_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_shell_index_32 (trexio_t* const file, const int32_t* basis_shell_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; uint64_t dim_size = 1; for (uint32_t i=0; ione_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_index(file, basis_shell_index_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_index(file, basis_shell_index_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_index(file, basis_shell_index_64, rank, dims); break; */ } FREE(basis_shell_index_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_exponent_32 (trexio_t* const file, const float* basis_exponent) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_exponent(file, basis_exponent_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_exponent(file, basis_exponent_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_exponent(file, basis_exponent_64, rank, dims); break; */ } FREE(basis_exponent_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_coefficient_32 (trexio_t* const file, const float* basis_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_coefficient(file, basis_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_coefficient(file, basis_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_coefficient(file, basis_coefficient_64, rank, dims); break; */ } FREE(basis_coefficient_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_basis_prim_factor_32 (trexio_t* const file, const float* basis_prim_factor) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_prim_factor(file, basis_prim_factor_64, rank, dims); break; */ } FREE(basis_prim_factor_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_shell_32 (trexio_t* const file, const int32_t* ao_shell) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; ione_based) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_shell(file, ao_shell_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_shell(file, ao_shell_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_shell(file, ao_shell_64, rank, dims); break; */ } FREE(ao_shell_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_normalization_32 (trexio_t* const file, const float* ao_normalization) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_normalization(file, ao_normalization_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_normalization(file, ao_normalization_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_normalization(file, ao_normalization_64, rank, dims); break; */ } FREE(ao_normalization_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_overlap_32 (trexio_t* const file, const float* ao_1e_int_overlap) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap(file, ao_1e_int_overlap_64, rank, dims); break; */ } FREE(ao_1e_int_overlap_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_kinetic_32 (trexio_t* const file, const float* ao_1e_int_kinetic) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic_64, rank, dims); break; */ } FREE(ao_1e_int_kinetic_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_potential_n_e_32 (trexio_t* const file, const float* ao_1e_int_potential_n_e) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_64, rank, dims); break; */ } FREE(ao_1e_int_potential_n_e_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_ecp_32 (trexio_t* const file, const float* ao_1e_int_ecp) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp(file, ao_1e_int_ecp_64, rank, dims); break; */ } FREE(ao_1e_int_ecp_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_32 (trexio_t* const file, const float* ao_1e_int_core_hamiltonian) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_64, rank, dims); break; */ } FREE(ao_1e_int_core_hamiltonian_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_overlap_im_32 (trexio_t* const file, const float* ao_1e_int_overlap_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_64, rank, dims); break; */ } FREE(ao_1e_int_overlap_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_kinetic_im_32 (trexio_t* const file, const float* ao_1e_int_kinetic_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_64, rank, dims); break; */ } FREE(ao_1e_int_kinetic_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im_32 (trexio_t* const file, const float* ao_1e_int_potential_n_e_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_64, rank, dims); break; */ } FREE(ao_1e_int_potential_n_e_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_ecp_im_32 (trexio_t* const file, const float* ao_1e_int_ecp_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_64, rank, dims); break; */ } FREE(ao_1e_int_ecp_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im_32 (trexio_t* const file, const float* ao_1e_int_core_hamiltonian_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_64, rank, dims); break; */ } FREE(ao_1e_int_core_hamiltonian_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_coefficient_32 (trexio_t* const file, const float* mo_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient(file, mo_coefficient_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient(file, mo_coefficient_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient(file, mo_coefficient_64, rank, dims); break; */ } FREE(mo_coefficient_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_coefficient_im_32 (trexio_t* const file, const float* mo_coefficient_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient_im(file, mo_coefficient_im_64, rank, dims); break; */ } FREE(mo_coefficient_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_occupation_32 (trexio_t* const file, const float* mo_occupation) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_occupation(file, mo_occupation_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_occupation(file, mo_occupation_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_occupation(file, mo_occupation_64, rank, dims); break; */ } FREE(mo_occupation_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_energy_32 (trexio_t* const file, const float* mo_energy) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_energy(file, mo_energy_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_energy(file, mo_energy_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_energy(file, mo_energy_64, rank, dims); break; */ } FREE(mo_energy_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_spin_32 (trexio_t* const file, const int32_t* mo_spin) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_spin(file, mo_spin_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_spin(file, mo_spin_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_spin(file, mo_spin_64, rank, dims); break; */ } FREE(mo_spin_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_overlap_32 (trexio_t* const file, const float* mo_1e_int_overlap) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap(file, mo_1e_int_overlap_64, rank, dims); break; */ } FREE(mo_1e_int_overlap_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_kinetic_32 (trexio_t* const file, const float* mo_1e_int_kinetic) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic_64, rank, dims); break; */ } FREE(mo_1e_int_kinetic_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_potential_n_e_32 (trexio_t* const file, const float* mo_1e_int_potential_n_e) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_64, rank, dims); break; */ } FREE(mo_1e_int_potential_n_e_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_ecp_32 (trexio_t* const file, const float* mo_1e_int_ecp) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp(file, mo_1e_int_ecp_64, rank, dims); break; */ } FREE(mo_1e_int_ecp_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_32 (trexio_t* const file, const float* mo_1e_int_core_hamiltonian) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_64, rank, dims); break; */ } FREE(mo_1e_int_core_hamiltonian_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_overlap_im_32 (trexio_t* const file, const float* mo_1e_int_overlap_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_64, rank, dims); break; */ } FREE(mo_1e_int_overlap_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_kinetic_im_32 (trexio_t* const file, const float* mo_1e_int_kinetic_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_64, rank, dims); break; */ } FREE(mo_1e_int_kinetic_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im_32 (trexio_t* const file, const float* mo_1e_int_potential_n_e_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_64, rank, dims); break; */ } FREE(mo_1e_int_potential_n_e_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_ecp_im_32 (trexio_t* const file, const float* mo_1e_int_ecp_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_64, rank, dims); break; */ } FREE(mo_1e_int_ecp_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im_32 (trexio_t* const file, const float* mo_1e_int_core_hamiltonian_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_64, rank, dims); break; */ } FREE(mo_1e_int_core_hamiltonian_im_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_rdm_1e_32 (trexio_t* const file, const float* rdm_1e) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e(file, rdm_1e_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e(file, rdm_1e_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e(file, rdm_1e_64, rank, dims); break; */ } FREE(rdm_1e_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_rdm_1e_up_32 (trexio_t* const file, const float* rdm_1e_up) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_up(file, rdm_1e_up_64, rank, dims); break; */ } FREE(rdm_1e_up_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_rdm_1e_dn_32 (trexio_t* const file, const float* rdm_1e_dn) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_dn(file, rdm_1e_dn_64, rank, dims); break; */ } FREE(rdm_1e_dn_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_cell_a_32 (trexio_t* const file, const float* cell_a) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_a == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_a(file, cell_a_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_a(file, cell_a_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_a(file, cell_a_64, rank, dims); break; */ } FREE(cell_a_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_cell_b_32 (trexio_t* const file, const float* cell_b) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_b == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_b(file, cell_b_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_b(file, cell_b_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_b(file, cell_b_64, rank, dims); break; */ } FREE(cell_b_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_cell_c_32 (trexio_t* const file, const float* cell_c) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_c == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_c(file, cell_c_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_c(file, cell_c_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_c(file, cell_c_64, rank, dims); break; */ } FREE(cell_c_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_pbc_k_point_32 (trexio_t* const file, const float* pbc_k_point) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_pbc_k_point(file, pbc_k_point_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_pbc_k_point(file, pbc_k_point_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_pbc_k_point(file, pbc_k_point_64, rank, dims); break; */ } FREE(pbc_k_point_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_qmc_point_32 (trexio_t* const file, const float* qmc_point) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_point(file, qmc_point_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_point(file, qmc_point_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_point(file, qmc_point_64, rank, dims); break; */ } FREE(qmc_point_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_qmc_psi_32 (trexio_t* const file, const float* qmc_psi) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_psi(file, qmc_psi_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_psi(file, qmc_psi_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_psi(file, qmc_psi_64, rank, dims); break; */ } FREE(qmc_psi_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_qmc_e_loc_32 (trexio_t* const file, const float* qmc_e_loc) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_e_loc(file, qmc_e_loc_64, rank, dims); break; */ } FREE(qmc_e_loc_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_safe_nucleus_charge_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_nucleus_charge_32(file, dset_in); } trexio_exit_code trexio_write_safe_nucleus_coord_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_nucleus_coord_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_max_ang_mom_plus_1_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_z_core_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_z_core_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_ang_mom_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_ang_mom_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_nucleus_index_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_nucleus_index_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_exponent_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_exponent_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_coefficient_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_coefficient_32(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_power_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_power_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_nucleus_index_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_nucleus_index_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_ang_mom_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_ang_mom_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_factor_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_factor_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_index_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_index_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_exponent_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_exponent_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_coefficient_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_coefficient_32(file, dset_in); } trexio_exit_code trexio_write_safe_basis_prim_factor_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_prim_factor_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_shell_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_shell_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_normalization_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_normalization_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_overlap_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_kinetic_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_potential_n_e_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_ecp_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_core_hamiltonian_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_overlap_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_kinetic_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_potential_n_e_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_ecp_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_core_hamiltonian_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_coefficient_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_coefficient_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_coefficient_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_coefficient_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_occupation_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_occupation_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_energy_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_energy_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_spin_32 (trexio_t* const file, const int32_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_spin_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_overlap_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_kinetic_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_potential_n_e_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_ecp_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_core_hamiltonian_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_overlap_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_kinetic_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_potential_n_e_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_ecp_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_core_hamiltonian_im_32(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_32(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_up_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_up_32(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_dn_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_dn_32(file, dset_in); } trexio_exit_code trexio_write_safe_cell_a_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_a_32(file, dset_in); } trexio_exit_code trexio_write_safe_cell_b_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_b_32(file, dset_in); } trexio_exit_code trexio_write_safe_cell_c_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_c_32(file, dset_in); } trexio_exit_code trexio_write_safe_pbc_k_point_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_pbc_k_point_32(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_point_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_point_32(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_psi_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_psi_32(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_e_loc_32 (trexio_t* const file, const float* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_e_loc_32(file, dset_in); } trexio_exit_code trexio_write_nucleus_charge_64 (trexio_t* const file, const double* nucleus_charge) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_charge(file, (const double*) nucleus_charge_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_charge(file, (const double*) nucleus_charge_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_charge(file, nucleus_charge_p, rank, dims); break; */ FREE(nucleus_charge_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_charge(file, nucleus_charge, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_charge(file, nucleus_charge, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_charge(file, nucleus_charge, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_nucleus_coord_64 (trexio_t* const file, const double* nucleus_coord) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_coord(file, (const double*) nucleus_coord_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_coord(file, (const double*) nucleus_coord_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_coord(file, nucleus_coord_p, rank, dims); break; */ FREE(nucleus_coord_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_coord(file, nucleus_coord, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_coord(file, nucleus_coord, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_coord(file, nucleus_coord, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1_64 (trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_max_ang_mom_plus_1(file, (const int64_t*) ecp_max_ang_mom_plus_1_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_max_ang_mom_plus_1(file, (const int64_t*) ecp_max_ang_mom_plus_1_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1_p, rank, dims); break; */ FREE(ecp_max_ang_mom_plus_1_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_max_ang_mom_plus_1(file, ecp_max_ang_mom_plus_1, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_z_core_64 (trexio_t* const file, const int64_t* ecp_z_core) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_z_core(file, (const int64_t*) ecp_z_core_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_z_core(file, (const int64_t*) ecp_z_core_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_z_core(file, ecp_z_core_p, rank, dims); break; */ FREE(ecp_z_core_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_z_core(file, ecp_z_core, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_z_core(file, ecp_z_core, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_z_core(file, ecp_z_core, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_ang_mom_64 (trexio_t* const file, const int64_t* ecp_ang_mom) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_ang_mom(file, (const int64_t*) ecp_ang_mom_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_ang_mom(file, (const int64_t*) ecp_ang_mom_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_ang_mom(file, ecp_ang_mom_p, rank, dims); break; */ FREE(ecp_ang_mom_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_ang_mom(file, ecp_ang_mom, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_nucleus_index_64 (trexio_t* const file, const int64_t* ecp_nucleus_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; if (file->one_based) { /* Handle index type : is_index = file->one_based */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_nucleus_index(file, (const int64_t*) ecp_nucleus_index_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_nucleus_index(file, (const int64_t*) ecp_nucleus_index_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_nucleus_index(file, ecp_nucleus_index_p, rank, dims); break; */ FREE(ecp_nucleus_index_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_nucleus_index(file, ecp_nucleus_index, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_exponent_64 (trexio_t* const file, const double* ecp_exponent) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_exponent(file, (const double*) ecp_exponent_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_exponent(file, (const double*) ecp_exponent_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_exponent(file, ecp_exponent_p, rank, dims); break; */ FREE(ecp_exponent_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_exponent(file, ecp_exponent, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_exponent(file, ecp_exponent, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_exponent(file, ecp_exponent, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_coefficient_64 (trexio_t* const file, const double* ecp_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_coefficient(file, (const double*) ecp_coefficient_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_coefficient(file, (const double*) ecp_coefficient_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_coefficient(file, ecp_coefficient_p, rank, dims); break; */ FREE(ecp_coefficient_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_coefficient(file, ecp_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_coefficient(file, ecp_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_coefficient(file, ecp_coefficient, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ecp_power_64 (trexio_t* const file, const int64_t* ecp_power) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_power(file, (const int64_t*) ecp_power_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_power(file, (const int64_t*) ecp_power_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_power(file, ecp_power_p, rank, dims); break; */ FREE(ecp_power_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ecp_power(file, ecp_power, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ecp_power(file, ecp_power, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ecp_power(file, ecp_power, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_nucleus_index_64 (trexio_t* const file, const int64_t* basis_nucleus_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; if (file->one_based) { /* Handle index type : is_index = file->one_based */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_nucleus_index(file, (const int64_t*) basis_nucleus_index_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_nucleus_index(file, (const int64_t*) basis_nucleus_index_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_nucleus_index(file, basis_nucleus_index_p, rank, dims); break; */ FREE(basis_nucleus_index_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_nucleus_index(file, basis_nucleus_index, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_shell_ang_mom_64 (trexio_t* const file, const int64_t* basis_shell_ang_mom) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_ang_mom(file, (const int64_t*) basis_shell_ang_mom_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_ang_mom(file, (const int64_t*) basis_shell_ang_mom_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_ang_mom(file, basis_shell_ang_mom_p, rank, dims); break; */ FREE(basis_shell_ang_mom_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_ang_mom(file, basis_shell_ang_mom, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_shell_factor_64 (trexio_t* const file, const double* basis_shell_factor) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_factor(file, (const double*) basis_shell_factor_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_factor(file, (const double*) basis_shell_factor_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_factor(file, basis_shell_factor_p, rank, dims); break; */ FREE(basis_shell_factor_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_factor(file, basis_shell_factor, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_factor(file, basis_shell_factor, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_factor(file, basis_shell_factor, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_shell_index_64 (trexio_t* const file, const int64_t* basis_shell_index) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; if (file->one_based) { /* Handle index type : is_index = file->one_based */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_index(file, (const int64_t*) basis_shell_index_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_index(file, (const int64_t*) basis_shell_index_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_index(file, basis_shell_index_p, rank, dims); break; */ FREE(basis_shell_index_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_shell_index(file, basis_shell_index, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_shell_index(file, basis_shell_index, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_shell_index(file, basis_shell_index, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_exponent_64 (trexio_t* const file, const double* basis_exponent) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_exponent(file, (const double*) basis_exponent_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_exponent(file, (const double*) basis_exponent_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_exponent(file, basis_exponent_p, rank, dims); break; */ FREE(basis_exponent_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_exponent(file, basis_exponent, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_exponent(file, basis_exponent, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_exponent(file, basis_exponent, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_coefficient_64 (trexio_t* const file, const double* basis_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_coefficient(file, (const double*) basis_coefficient_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_coefficient(file, (const double*) basis_coefficient_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_coefficient(file, basis_coefficient_p, rank, dims); break; */ FREE(basis_coefficient_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_coefficient(file, basis_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_coefficient(file, basis_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_coefficient(file, basis_coefficient, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_basis_prim_factor_64 (trexio_t* const file, const double* basis_prim_factor) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_prim_factor(file, (const double*) basis_prim_factor_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_prim_factor(file, (const double*) basis_prim_factor_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_prim_factor(file, basis_prim_factor_p, rank, dims); break; */ FREE(basis_prim_factor_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_basis_prim_factor(file, basis_prim_factor, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_basis_prim_factor(file, basis_prim_factor, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_basis_prim_factor(file, basis_prim_factor, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_shell_64 (trexio_t* const file, const int64_t* ao_shell) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; if (file->one_based) { /* Handle index type : is_index = file->one_based */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_shell(file, (const int64_t*) ao_shell_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_shell(file, (const int64_t*) ao_shell_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_shell(file, ao_shell_p, rank, dims); break; */ FREE(ao_shell_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_shell(file, ao_shell, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_shell(file, ao_shell, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_shell(file, ao_shell, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_normalization_64 (trexio_t* const file, const double* ao_normalization) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_normalization(file, (const double*) ao_normalization_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_normalization(file, (const double*) ao_normalization_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_normalization(file, ao_normalization_p, rank, dims); break; */ FREE(ao_normalization_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_normalization(file, ao_normalization, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_normalization(file, ao_normalization, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_normalization(file, ao_normalization, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_overlap_64 (trexio_t* const file, const double* ao_1e_int_overlap) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap(file, (const double*) ao_1e_int_overlap_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap(file, (const double*) ao_1e_int_overlap_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap(file, ao_1e_int_overlap_p, rank, dims); break; */ FREE(ao_1e_int_overlap_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap(file, ao_1e_int_overlap, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_kinetic_64 (trexio_t* const file, const double* ao_1e_int_kinetic) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic(file, (const double*) ao_1e_int_kinetic_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic(file, (const double*) ao_1e_int_kinetic_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic_p, rank, dims); break; */ FREE(ao_1e_int_kinetic_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic(file, ao_1e_int_kinetic, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_potential_n_e_64 (trexio_t* const file, const double* ao_1e_int_potential_n_e) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e(file, (const double*) ao_1e_int_potential_n_e_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e(file, (const double*) ao_1e_int_potential_n_e_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e_p, rank, dims); break; */ FREE(ao_1e_int_potential_n_e_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e(file, ao_1e_int_potential_n_e, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_ecp_64 (trexio_t* const file, const double* ao_1e_int_ecp) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp(file, (const double*) ao_1e_int_ecp_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp(file, (const double*) ao_1e_int_ecp_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp(file, ao_1e_int_ecp_p, rank, dims); break; */ FREE(ao_1e_int_ecp_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp(file, ao_1e_int_ecp, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_64 (trexio_t* const file, const double* ao_1e_int_core_hamiltonian) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian(file, (const double*) ao_1e_int_core_hamiltonian_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian(file, (const double*) ao_1e_int_core_hamiltonian_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian_p, rank, dims); break; */ FREE(ao_1e_int_core_hamiltonian_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian(file, ao_1e_int_core_hamiltonian, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_overlap_im_64 (trexio_t* const file, const double* ao_1e_int_overlap_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap_im(file, (const double*) ao_1e_int_overlap_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap_im(file, (const double*) ao_1e_int_overlap_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im_p, rank, dims); break; */ FREE(ao_1e_int_overlap_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_overlap_im(file, ao_1e_int_overlap_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_kinetic_im_64 (trexio_t* const file, const double* ao_1e_int_kinetic_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic_im(file, (const double*) ao_1e_int_kinetic_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic_im(file, (const double*) ao_1e_int_kinetic_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im_p, rank, dims); break; */ FREE(ao_1e_int_kinetic_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_kinetic_im(file, ao_1e_int_kinetic_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im_64 (trexio_t* const file, const double* ao_1e_int_potential_n_e_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e_im(file, (const double*) ao_1e_int_potential_n_e_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e_im(file, (const double*) ao_1e_int_potential_n_e_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im_p, rank, dims); break; */ FREE(ao_1e_int_potential_n_e_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_potential_n_e_im(file, ao_1e_int_potential_n_e_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_ecp_im_64 (trexio_t* const file, const double* ao_1e_int_ecp_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp_im(file, (const double*) ao_1e_int_ecp_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp_im(file, (const double*) ao_1e_int_ecp_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im_p, rank, dims); break; */ FREE(ao_1e_int_ecp_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_ecp_im(file, ao_1e_int_ecp_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im_64 (trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian_im(file, (const double*) ao_1e_int_core_hamiltonian_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian_im(file, (const double*) ao_1e_int_core_hamiltonian_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im_p, rank, dims); break; */ FREE(ao_1e_int_core_hamiltonian_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_1e_int_core_hamiltonian_im(file, ao_1e_int_core_hamiltonian_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_coefficient_64 (trexio_t* const file, const double* mo_coefficient) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient(file, (const double*) mo_coefficient_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient(file, (const double*) mo_coefficient_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient(file, mo_coefficient_p, rank, dims); break; */ FREE(mo_coefficient_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient(file, mo_coefficient, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient(file, mo_coefficient, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient(file, mo_coefficient, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_coefficient_im_64 (trexio_t* const file, const double* mo_coefficient_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient_im(file, (const double*) mo_coefficient_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient_im(file, (const double*) mo_coefficient_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient_im(file, mo_coefficient_im_p, rank, dims); break; */ FREE(mo_coefficient_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_coefficient_im(file, mo_coefficient_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_occupation_64 (trexio_t* const file, const double* mo_occupation) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_occupation(file, (const double*) mo_occupation_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_occupation(file, (const double*) mo_occupation_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_occupation(file, mo_occupation_p, rank, dims); break; */ FREE(mo_occupation_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_occupation(file, mo_occupation, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_occupation(file, mo_occupation, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_occupation(file, mo_occupation, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_energy_64 (trexio_t* const file, const double* mo_energy) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_energy(file, (const double*) mo_energy_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_energy(file, (const double*) mo_energy_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_energy(file, mo_energy_p, rank, dims); break; */ FREE(mo_energy_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_energy(file, mo_energy, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_energy(file, mo_energy, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_energy(file, mo_energy, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_spin_64 (trexio_t* const file, const int64_t* mo_spin) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_spin(file, (const int64_t*) mo_spin_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_spin(file, (const int64_t*) mo_spin_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_spin(file, mo_spin_p, rank, dims); break; */ FREE(mo_spin_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_spin(file, mo_spin, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_spin(file, mo_spin, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_spin(file, mo_spin, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_overlap_64 (trexio_t* const file, const double* mo_1e_int_overlap) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap(file, (const double*) mo_1e_int_overlap_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap(file, (const double*) mo_1e_int_overlap_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap(file, mo_1e_int_overlap_p, rank, dims); break; */ FREE(mo_1e_int_overlap_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap(file, mo_1e_int_overlap, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_kinetic_64 (trexio_t* const file, const double* mo_1e_int_kinetic) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic(file, (const double*) mo_1e_int_kinetic_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic(file, (const double*) mo_1e_int_kinetic_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic_p, rank, dims); break; */ FREE(mo_1e_int_kinetic_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic(file, mo_1e_int_kinetic, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_potential_n_e_64 (trexio_t* const file, const double* mo_1e_int_potential_n_e) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e(file, (const double*) mo_1e_int_potential_n_e_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e(file, (const double*) mo_1e_int_potential_n_e_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e_p, rank, dims); break; */ FREE(mo_1e_int_potential_n_e_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e(file, mo_1e_int_potential_n_e, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_ecp_64 (trexio_t* const file, const double* mo_1e_int_ecp) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp(file, (const double*) mo_1e_int_ecp_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp(file, (const double*) mo_1e_int_ecp_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp(file, mo_1e_int_ecp_p, rank, dims); break; */ FREE(mo_1e_int_ecp_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp(file, mo_1e_int_ecp, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_64 (trexio_t* const file, const double* mo_1e_int_core_hamiltonian) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian(file, (const double*) mo_1e_int_core_hamiltonian_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian(file, (const double*) mo_1e_int_core_hamiltonian_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian_p, rank, dims); break; */ FREE(mo_1e_int_core_hamiltonian_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian(file, mo_1e_int_core_hamiltonian, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_overlap_im_64 (trexio_t* const file, const double* mo_1e_int_overlap_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap_im(file, (const double*) mo_1e_int_overlap_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap_im(file, (const double*) mo_1e_int_overlap_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im_p, rank, dims); break; */ FREE(mo_1e_int_overlap_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_overlap_im(file, mo_1e_int_overlap_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_kinetic_im_64 (trexio_t* const file, const double* mo_1e_int_kinetic_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic_im(file, (const double*) mo_1e_int_kinetic_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic_im(file, (const double*) mo_1e_int_kinetic_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im_p, rank, dims); break; */ FREE(mo_1e_int_kinetic_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_kinetic_im(file, mo_1e_int_kinetic_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im_64 (trexio_t* const file, const double* mo_1e_int_potential_n_e_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e_im(file, (const double*) mo_1e_int_potential_n_e_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e_im(file, (const double*) mo_1e_int_potential_n_e_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im_p, rank, dims); break; */ FREE(mo_1e_int_potential_n_e_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_potential_n_e_im(file, mo_1e_int_potential_n_e_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_ecp_im_64 (trexio_t* const file, const double* mo_1e_int_ecp_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp_im(file, (const double*) mo_1e_int_ecp_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp_im(file, (const double*) mo_1e_int_ecp_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im_p, rank, dims); break; */ FREE(mo_1e_int_ecp_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_ecp_im(file, mo_1e_int_ecp_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im_64 (trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian_im(file, (const double*) mo_1e_int_core_hamiltonian_im_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian_im(file, (const double*) mo_1e_int_core_hamiltonian_im_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im_p, rank, dims); break; */ FREE(mo_1e_int_core_hamiltonian_im_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_1e_int_core_hamiltonian_im(file, mo_1e_int_core_hamiltonian_im, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_rdm_1e_64 (trexio_t* const file, const double* rdm_1e) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e(file, (const double*) rdm_1e_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e(file, (const double*) rdm_1e_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e(file, rdm_1e_p, rank, dims); break; */ FREE(rdm_1e_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e(file, rdm_1e, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e(file, rdm_1e, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e(file, rdm_1e, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_rdm_1e_up_64 (trexio_t* const file, const double* rdm_1e_up) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_up(file, (const double*) rdm_1e_up_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_up(file, (const double*) rdm_1e_up_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_up(file, rdm_1e_up_p, rank, dims); break; */ FREE(rdm_1e_up_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_up(file, rdm_1e_up, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_up(file, rdm_1e_up, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_up(file, rdm_1e_up, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_rdm_1e_dn_64 (trexio_t* const file, const double* rdm_1e_dn) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_dn(file, (const double*) rdm_1e_dn_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_dn(file, (const double*) rdm_1e_dn_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_dn(file, rdm_1e_dn_p, rank, dims); break; */ FREE(rdm_1e_dn_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_1e_dn(file, rdm_1e_dn, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_cell_a_64 (trexio_t* const file, const double* cell_a) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (cell_a == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_a(file, (const double*) cell_a_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_a(file, (const double*) cell_a_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_a(file, cell_a_p, rank, dims); break; */ FREE(cell_a_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_a(file, cell_a, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_a(file, cell_a, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_a(file, cell_a, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_cell_b_64 (trexio_t* const file, const double* cell_b) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (cell_b == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_b(file, (const double*) cell_b_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_b(file, (const double*) cell_b_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_b(file, cell_b_p, rank, dims); break; */ FREE(cell_b_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_b(file, cell_b, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_b(file, cell_b, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_b(file, cell_b, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_cell_c_64 (trexio_t* const file, const double* cell_c) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (cell_c == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_c(file, (const double*) cell_c_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_c(file, (const double*) cell_c_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_c(file, cell_c_p, rank, dims); break; */ FREE(cell_c_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_cell_c(file, cell_c, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_cell_c(file, cell_c, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_cell_c(file, cell_c, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_pbc_k_point_64 (trexio_t* const file, const double* pbc_k_point) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_pbc_k_point(file, (const double*) pbc_k_point_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_pbc_k_point(file, (const double*) pbc_k_point_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_pbc_k_point(file, pbc_k_point_p, rank, dims); break; */ FREE(pbc_k_point_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_pbc_k_point(file, pbc_k_point, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_pbc_k_point(file, pbc_k_point, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_pbc_k_point(file, pbc_k_point, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_qmc_point_64 (trexio_t* const file, const double* qmc_point) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_point(file, (const double*) qmc_point_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_point(file, (const double*) qmc_point_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_point(file, qmc_point_p, rank, dims); break; */ FREE(qmc_point_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_point(file, qmc_point, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_point(file, qmc_point, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_point(file, qmc_point, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_qmc_psi_64 (trexio_t* const file, const double* qmc_psi) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_psi(file, (const double*) qmc_psi_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_psi(file, (const double*) qmc_psi_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_psi(file, qmc_psi_p, rank, dims); break; */ FREE(qmc_psi_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_psi(file, qmc_psi, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_psi(file, qmc_psi, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_psi(file, qmc_psi, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_qmc_e_loc_64 (trexio_t* const file, const double* qmc_e_loc) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; if (false) { /* Handle index type : is_index = false */ uint64_t dim_size = 1; for (uint32_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_e_loc(file, (const double*) qmc_e_loc_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_e_loc(file, (const double*) qmc_e_loc_p, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_e_loc(file, qmc_e_loc_p, rank, dims); break; */ FREE(qmc_e_loc_p); } } else { rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_qmc_e_loc(file, qmc_e_loc, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_qmc_e_loc(file, qmc_e_loc, rank, dims); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_qmc_e_loc(file, qmc_e_loc, rank, dims); break; */ } } return rc; } trexio_exit_code trexio_write_safe_nucleus_charge_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_charge(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_nucleus_charge_64(file, dset_in); } trexio_exit_code trexio_write_safe_nucleus_coord_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_nucleus_coord(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {nucleus_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_nucleus_coord_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_max_ang_mom_plus_1(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_max_ang_mom_plus_1_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_z_core_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_z_core(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_z_core_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_ang_mom_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_ang_mom_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_nucleus_index_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_nucleus_index_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_exponent_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_exponent_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_coefficient_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_coefficient_64(file, dset_in); } trexio_exit_code trexio_write_safe_ecp_power_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ecp_power(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ecp_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ecp_num_64(file, &(ecp_num)); if (rc != TREXIO_SUCCESS) return rc; if (ecp_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ecp_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ecp_power_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_nucleus_index_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_nucleus_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_nucleus_index_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_ang_mom_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_ang_mom(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_ang_mom_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_factor_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_shell_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_shell_num_64(file, &(basis_shell_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_shell_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_shell_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_factor_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_shell_index_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_shell_index(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_shell_index_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_exponent_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_exponent(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_exponent_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_coefficient_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_coefficient_64(file, dset_in); } trexio_exit_code trexio_write_safe_basis_prim_factor_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_basis_prim_factor(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t basis_prim_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_basis_prim_num_64(file, &(basis_prim_num)); if (rc != TREXIO_SUCCESS) return rc; if (basis_prim_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {basis_prim_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_basis_prim_factor_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_shell_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_shell(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_shell_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_normalization_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_normalization(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_normalization_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_overlap_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_kinetic_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_potential_n_e_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_ecp_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_core_hamiltonian_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_overlap_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_kinetic_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_potential_n_e_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_ecp_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_ao_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {ao_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_ao_1e_int_core_hamiltonian_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_coefficient_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_coefficient_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_coefficient_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_coefficient_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; int64_t ao_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_ao_num_64(file, &(ao_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; if (ao_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, ao_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_coefficient_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_occupation_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_occupation(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_occupation_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_energy_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_energy(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_energy_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_spin_64 (trexio_t* const file, const int64_t* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_spin(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_spin_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_overlap_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_kinetic_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_potential_n_e_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_ecp_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_core_hamiltonian_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_overlap_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_overlap_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_kinetic_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_kinetic_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_potential_n_e_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_potential_n_e_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_ecp_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_ecp_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_mo_1e_int_core_hamiltonian_im(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_mo_1e_int_core_hamiltonian_im_64(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_64(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_up_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_up(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_up_64(file, dset_in); } trexio_exit_code trexio_write_safe_rdm_1e_dn_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_rdm_1e_dn(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 2; uint64_t dims[2] = {mo_num, mo_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_rdm_1e_dn_64(file, dset_in); } trexio_exit_code trexio_write_safe_cell_a_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_a(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_a_64(file, dset_in); } trexio_exit_code trexio_write_safe_cell_b_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_b(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_b_64(file, dset_in); } trexio_exit_code trexio_write_safe_cell_c_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_cell_c(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_cell_c_64(file, dset_in); } trexio_exit_code trexio_write_safe_pbc_k_point_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_pbc_k_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; /* Error handling for this call is added by the generator */ uint32_t rank = 1; uint64_t dims[1] = {3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_pbc_k_point_64(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_point_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_point(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; int64_t electron_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_read_electron_num_64(file, &(electron_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; if (electron_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 3; uint64_t dims[3] = {qmc_num, electron_num, 3}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_point_64(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_psi_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_psi(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_psi_64(file, dset_in); } trexio_exit_code trexio_write_safe_qmc_e_loc_64 (trexio_t* const file, const double* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_qmc_e_loc(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t qmc_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_qmc_num_64(file, &(qmc_num)); if (rc != TREXIO_SUCCESS) return rc; if (qmc_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {qmc_num}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_qmc_e_loc_64(file, dset_in); } trexio_exit_code trexio_write_nucleus_charge (trexio_t* const file, const double* nucleus_charge) { return trexio_write_nucleus_charge_64(file, nucleus_charge); } trexio_exit_code trexio_write_nucleus_coord (trexio_t* const file, const double* nucleus_coord) { return trexio_write_nucleus_coord_64(file, nucleus_coord); } trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1 (trexio_t* const file, const int32_t* ecp_max_ang_mom_plus_1) { return trexio_write_ecp_max_ang_mom_plus_1_32(file, ecp_max_ang_mom_plus_1); } trexio_exit_code trexio_write_ecp_z_core (trexio_t* const file, const int32_t* ecp_z_core) { return trexio_write_ecp_z_core_32(file, ecp_z_core); } trexio_exit_code trexio_write_ecp_ang_mom (trexio_t* const file, const int32_t* ecp_ang_mom) { return trexio_write_ecp_ang_mom_32(file, ecp_ang_mom); } trexio_exit_code trexio_write_ecp_nucleus_index (trexio_t* const file, const int32_t* ecp_nucleus_index) { return trexio_write_ecp_nucleus_index_32(file, ecp_nucleus_index); } trexio_exit_code trexio_write_ecp_exponent (trexio_t* const file, const double* ecp_exponent) { return trexio_write_ecp_exponent_64(file, ecp_exponent); } trexio_exit_code trexio_write_ecp_coefficient (trexio_t* const file, const double* ecp_coefficient) { return trexio_write_ecp_coefficient_64(file, ecp_coefficient); } trexio_exit_code trexio_write_ecp_power (trexio_t* const file, const int32_t* ecp_power) { return trexio_write_ecp_power_32(file, ecp_power); } trexio_exit_code trexio_write_basis_nucleus_index (trexio_t* const file, const int32_t* basis_nucleus_index) { return trexio_write_basis_nucleus_index_32(file, basis_nucleus_index); } trexio_exit_code trexio_write_basis_shell_ang_mom (trexio_t* const file, const int32_t* basis_shell_ang_mom) { return trexio_write_basis_shell_ang_mom_32(file, basis_shell_ang_mom); } trexio_exit_code trexio_write_basis_shell_factor (trexio_t* const file, const double* basis_shell_factor) { return trexio_write_basis_shell_factor_64(file, basis_shell_factor); } trexio_exit_code trexio_write_basis_shell_index (trexio_t* const file, const int32_t* basis_shell_index) { return trexio_write_basis_shell_index_32(file, basis_shell_index); } trexio_exit_code trexio_write_basis_exponent (trexio_t* const file, const double* basis_exponent) { return trexio_write_basis_exponent_64(file, basis_exponent); } trexio_exit_code trexio_write_basis_coefficient (trexio_t* const file, const double* basis_coefficient) { return trexio_write_basis_coefficient_64(file, basis_coefficient); } trexio_exit_code trexio_write_basis_prim_factor (trexio_t* const file, const double* basis_prim_factor) { return trexio_write_basis_prim_factor_64(file, basis_prim_factor); } trexio_exit_code trexio_write_ao_shell (trexio_t* const file, const int32_t* ao_shell) { return trexio_write_ao_shell_32(file, ao_shell); } trexio_exit_code trexio_write_ao_normalization (trexio_t* const file, const double* ao_normalization) { return trexio_write_ao_normalization_64(file, ao_normalization); } trexio_exit_code trexio_write_ao_1e_int_overlap (trexio_t* const file, const double* ao_1e_int_overlap) { return trexio_write_ao_1e_int_overlap_64(file, ao_1e_int_overlap); } trexio_exit_code trexio_write_ao_1e_int_kinetic (trexio_t* const file, const double* ao_1e_int_kinetic) { return trexio_write_ao_1e_int_kinetic_64(file, ao_1e_int_kinetic); } trexio_exit_code trexio_write_ao_1e_int_potential_n_e (trexio_t* const file, const double* ao_1e_int_potential_n_e) { return trexio_write_ao_1e_int_potential_n_e_64(file, ao_1e_int_potential_n_e); } trexio_exit_code trexio_write_ao_1e_int_ecp (trexio_t* const file, const double* ao_1e_int_ecp) { return trexio_write_ao_1e_int_ecp_64(file, ao_1e_int_ecp); } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian (trexio_t* const file, const double* ao_1e_int_core_hamiltonian) { return trexio_write_ao_1e_int_core_hamiltonian_64(file, ao_1e_int_core_hamiltonian); } trexio_exit_code trexio_write_ao_1e_int_overlap_im (trexio_t* const file, const double* ao_1e_int_overlap_im) { return trexio_write_ao_1e_int_overlap_im_64(file, ao_1e_int_overlap_im); } trexio_exit_code trexio_write_ao_1e_int_kinetic_im (trexio_t* const file, const double* ao_1e_int_kinetic_im) { return trexio_write_ao_1e_int_kinetic_im_64(file, ao_1e_int_kinetic_im); } trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im (trexio_t* const file, const double* ao_1e_int_potential_n_e_im) { return trexio_write_ao_1e_int_potential_n_e_im_64(file, ao_1e_int_potential_n_e_im); } trexio_exit_code trexio_write_ao_1e_int_ecp_im (trexio_t* const file, const double* ao_1e_int_ecp_im) { return trexio_write_ao_1e_int_ecp_im_64(file, ao_1e_int_ecp_im); } trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im (trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im) { return trexio_write_ao_1e_int_core_hamiltonian_im_64(file, ao_1e_int_core_hamiltonian_im); } trexio_exit_code trexio_write_mo_coefficient (trexio_t* const file, const double* mo_coefficient) { return trexio_write_mo_coefficient_64(file, mo_coefficient); } trexio_exit_code trexio_write_mo_coefficient_im (trexio_t* const file, const double* mo_coefficient_im) { return trexio_write_mo_coefficient_im_64(file, mo_coefficient_im); } trexio_exit_code trexio_write_mo_occupation (trexio_t* const file, const double* mo_occupation) { return trexio_write_mo_occupation_64(file, mo_occupation); } trexio_exit_code trexio_write_mo_energy (trexio_t* const file, const double* mo_energy) { return trexio_write_mo_energy_64(file, mo_energy); } trexio_exit_code trexio_write_mo_spin (trexio_t* const file, const int32_t* mo_spin) { return trexio_write_mo_spin_32(file, mo_spin); } trexio_exit_code trexio_write_mo_1e_int_overlap (trexio_t* const file, const double* mo_1e_int_overlap) { return trexio_write_mo_1e_int_overlap_64(file, mo_1e_int_overlap); } trexio_exit_code trexio_write_mo_1e_int_kinetic (trexio_t* const file, const double* mo_1e_int_kinetic) { return trexio_write_mo_1e_int_kinetic_64(file, mo_1e_int_kinetic); } trexio_exit_code trexio_write_mo_1e_int_potential_n_e (trexio_t* const file, const double* mo_1e_int_potential_n_e) { return trexio_write_mo_1e_int_potential_n_e_64(file, mo_1e_int_potential_n_e); } trexio_exit_code trexio_write_mo_1e_int_ecp (trexio_t* const file, const double* mo_1e_int_ecp) { return trexio_write_mo_1e_int_ecp_64(file, mo_1e_int_ecp); } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian (trexio_t* const file, const double* mo_1e_int_core_hamiltonian) { return trexio_write_mo_1e_int_core_hamiltonian_64(file, mo_1e_int_core_hamiltonian); } trexio_exit_code trexio_write_mo_1e_int_overlap_im (trexio_t* const file, const double* mo_1e_int_overlap_im) { return trexio_write_mo_1e_int_overlap_im_64(file, mo_1e_int_overlap_im); } trexio_exit_code trexio_write_mo_1e_int_kinetic_im (trexio_t* const file, const double* mo_1e_int_kinetic_im) { return trexio_write_mo_1e_int_kinetic_im_64(file, mo_1e_int_kinetic_im); } trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im (trexio_t* const file, const double* mo_1e_int_potential_n_e_im) { return trexio_write_mo_1e_int_potential_n_e_im_64(file, mo_1e_int_potential_n_e_im); } trexio_exit_code trexio_write_mo_1e_int_ecp_im (trexio_t* const file, const double* mo_1e_int_ecp_im) { return trexio_write_mo_1e_int_ecp_im_64(file, mo_1e_int_ecp_im); } trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im (trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im) { return trexio_write_mo_1e_int_core_hamiltonian_im_64(file, mo_1e_int_core_hamiltonian_im); } trexio_exit_code trexio_write_rdm_1e (trexio_t* const file, const double* rdm_1e) { return trexio_write_rdm_1e_64(file, rdm_1e); } trexio_exit_code trexio_write_rdm_1e_up (trexio_t* const file, const double* rdm_1e_up) { return trexio_write_rdm_1e_up_64(file, rdm_1e_up); } trexio_exit_code trexio_write_rdm_1e_dn (trexio_t* const file, const double* rdm_1e_dn) { return trexio_write_rdm_1e_dn_64(file, rdm_1e_dn); } trexio_exit_code trexio_write_cell_a (trexio_t* const file, const double* cell_a) { return trexio_write_cell_a_64(file, cell_a); } trexio_exit_code trexio_write_cell_b (trexio_t* const file, const double* cell_b) { return trexio_write_cell_b_64(file, cell_b); } trexio_exit_code trexio_write_cell_c (trexio_t* const file, const double* cell_c) { return trexio_write_cell_c_64(file, cell_c); } trexio_exit_code trexio_write_pbc_k_point (trexio_t* const file, const double* pbc_k_point) { return trexio_write_pbc_k_point_64(file, pbc_k_point); } trexio_exit_code trexio_write_qmc_point (trexio_t* const file, const double* qmc_point) { return trexio_write_qmc_point_64(file, qmc_point); } trexio_exit_code trexio_write_qmc_psi (trexio_t* const file, const double* qmc_psi) { return trexio_write_qmc_psi_64(file, qmc_psi); } trexio_exit_code trexio_write_qmc_e_loc (trexio_t* const file, const double* qmc_e_loc) { return trexio_write_qmc_e_loc_64(file, qmc_e_loc); } trexio_exit_code trexio_write_safe_nucleus_charge (trexio_t* const file, const double* nucleus_charge, const int64_t dim_in) { return trexio_write_safe_nucleus_charge_64(file, nucleus_charge, dim_in); } trexio_exit_code trexio_write_safe_nucleus_coord (trexio_t* const file, const double* nucleus_coord, const int64_t dim_in) { return trexio_write_safe_nucleus_coord_64(file, nucleus_coord, dim_in); } trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1 (trexio_t* const file, const int32_t* ecp_max_ang_mom_plus_1, const int64_t dim_in) { return trexio_write_safe_ecp_max_ang_mom_plus_1_32(file, ecp_max_ang_mom_plus_1, dim_in); } trexio_exit_code trexio_write_safe_ecp_z_core (trexio_t* const file, const int32_t* ecp_z_core, const int64_t dim_in) { return trexio_write_safe_ecp_z_core_32(file, ecp_z_core, dim_in); } trexio_exit_code trexio_write_safe_ecp_ang_mom (trexio_t* const file, const int32_t* ecp_ang_mom, const int64_t dim_in) { return trexio_write_safe_ecp_ang_mom_32(file, ecp_ang_mom, dim_in); } trexio_exit_code trexio_write_safe_ecp_nucleus_index (trexio_t* const file, const int32_t* ecp_nucleus_index, const int64_t dim_in) { return trexio_write_safe_ecp_nucleus_index_32(file, ecp_nucleus_index, dim_in); } trexio_exit_code trexio_write_safe_ecp_exponent (trexio_t* const file, const double* ecp_exponent, const int64_t dim_in) { return trexio_write_safe_ecp_exponent_64(file, ecp_exponent, dim_in); } trexio_exit_code trexio_write_safe_ecp_coefficient (trexio_t* const file, const double* ecp_coefficient, const int64_t dim_in) { return trexio_write_safe_ecp_coefficient_64(file, ecp_coefficient, dim_in); } trexio_exit_code trexio_write_safe_ecp_power (trexio_t* const file, const int32_t* ecp_power, const int64_t dim_in) { return trexio_write_safe_ecp_power_32(file, ecp_power, dim_in); } trexio_exit_code trexio_write_safe_basis_nucleus_index (trexio_t* const file, const int32_t* basis_nucleus_index, const int64_t dim_in) { return trexio_write_safe_basis_nucleus_index_32(file, basis_nucleus_index, dim_in); } trexio_exit_code trexio_write_safe_basis_shell_ang_mom (trexio_t* const file, const int32_t* basis_shell_ang_mom, const int64_t dim_in) { return trexio_write_safe_basis_shell_ang_mom_32(file, basis_shell_ang_mom, dim_in); } trexio_exit_code trexio_write_safe_basis_shell_factor (trexio_t* const file, const double* basis_shell_factor, const int64_t dim_in) { return trexio_write_safe_basis_shell_factor_64(file, basis_shell_factor, dim_in); } trexio_exit_code trexio_write_safe_basis_shell_index (trexio_t* const file, const int32_t* basis_shell_index, const int64_t dim_in) { return trexio_write_safe_basis_shell_index_32(file, basis_shell_index, dim_in); } trexio_exit_code trexio_write_safe_basis_exponent (trexio_t* const file, const double* basis_exponent, const int64_t dim_in) { return trexio_write_safe_basis_exponent_64(file, basis_exponent, dim_in); } trexio_exit_code trexio_write_safe_basis_coefficient (trexio_t* const file, const double* basis_coefficient, const int64_t dim_in) { return trexio_write_safe_basis_coefficient_64(file, basis_coefficient, dim_in); } trexio_exit_code trexio_write_safe_basis_prim_factor (trexio_t* const file, const double* basis_prim_factor, const int64_t dim_in) { return trexio_write_safe_basis_prim_factor_64(file, basis_prim_factor, dim_in); } trexio_exit_code trexio_write_safe_ao_shell (trexio_t* const file, const int32_t* ao_shell, const int64_t dim_in) { return trexio_write_safe_ao_shell_32(file, ao_shell, dim_in); } trexio_exit_code trexio_write_safe_ao_normalization (trexio_t* const file, const double* ao_normalization, const int64_t dim_in) { return trexio_write_safe_ao_normalization_64(file, ao_normalization, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap (trexio_t* const file, const double* ao_1e_int_overlap, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_overlap_64(file, ao_1e_int_overlap, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic (trexio_t* const file, const double* ao_1e_int_kinetic, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_kinetic_64(file, ao_1e_int_kinetic, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e (trexio_t* const file, const double* ao_1e_int_potential_n_e, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_potential_n_e_64(file, ao_1e_int_potential_n_e, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp (trexio_t* const file, const double* ao_1e_int_ecp, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_ecp_64(file, ao_1e_int_ecp, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian (trexio_t* const file, const double* ao_1e_int_core_hamiltonian, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_core_hamiltonian_64(file, ao_1e_int_core_hamiltonian, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im (trexio_t* const file, const double* ao_1e_int_overlap_im, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_overlap_im_64(file, ao_1e_int_overlap_im, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im (trexio_t* const file, const double* ao_1e_int_kinetic_im, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_kinetic_im_64(file, ao_1e_int_kinetic_im, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im (trexio_t* const file, const double* ao_1e_int_potential_n_e_im, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_potential_n_e_im_64(file, ao_1e_int_potential_n_e_im, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im (trexio_t* const file, const double* ao_1e_int_ecp_im, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_ecp_im_64(file, ao_1e_int_ecp_im, dim_in); } trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im (trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im, const int64_t dim_in) { return trexio_write_safe_ao_1e_int_core_hamiltonian_im_64(file, ao_1e_int_core_hamiltonian_im, dim_in); } trexio_exit_code trexio_write_safe_mo_coefficient (trexio_t* const file, const double* mo_coefficient, const int64_t dim_in) { return trexio_write_safe_mo_coefficient_64(file, mo_coefficient, dim_in); } trexio_exit_code trexio_write_safe_mo_coefficient_im (trexio_t* const file, const double* mo_coefficient_im, const int64_t dim_in) { return trexio_write_safe_mo_coefficient_im_64(file, mo_coefficient_im, dim_in); } trexio_exit_code trexio_write_safe_mo_occupation (trexio_t* const file, const double* mo_occupation, const int64_t dim_in) { return trexio_write_safe_mo_occupation_64(file, mo_occupation, dim_in); } trexio_exit_code trexio_write_safe_mo_energy (trexio_t* const file, const double* mo_energy, const int64_t dim_in) { return trexio_write_safe_mo_energy_64(file, mo_energy, dim_in); } trexio_exit_code trexio_write_safe_mo_spin (trexio_t* const file, const int32_t* mo_spin, const int64_t dim_in) { return trexio_write_safe_mo_spin_32(file, mo_spin, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap (trexio_t* const file, const double* mo_1e_int_overlap, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_overlap_64(file, mo_1e_int_overlap, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic (trexio_t* const file, const double* mo_1e_int_kinetic, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_kinetic_64(file, mo_1e_int_kinetic, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e (trexio_t* const file, const double* mo_1e_int_potential_n_e, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_potential_n_e_64(file, mo_1e_int_potential_n_e, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp (trexio_t* const file, const double* mo_1e_int_ecp, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_ecp_64(file, mo_1e_int_ecp, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian (trexio_t* const file, const double* mo_1e_int_core_hamiltonian, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_core_hamiltonian_64(file, mo_1e_int_core_hamiltonian, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im (trexio_t* const file, const double* mo_1e_int_overlap_im, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_overlap_im_64(file, mo_1e_int_overlap_im, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im (trexio_t* const file, const double* mo_1e_int_kinetic_im, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_kinetic_im_64(file, mo_1e_int_kinetic_im, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im (trexio_t* const file, const double* mo_1e_int_potential_n_e_im, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_potential_n_e_im_64(file, mo_1e_int_potential_n_e_im, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im (trexio_t* const file, const double* mo_1e_int_ecp_im, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_ecp_im_64(file, mo_1e_int_ecp_im, dim_in); } trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im (trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im, const int64_t dim_in) { return trexio_write_safe_mo_1e_int_core_hamiltonian_im_64(file, mo_1e_int_core_hamiltonian_im, dim_in); } trexio_exit_code trexio_write_safe_rdm_1e (trexio_t* const file, const double* rdm_1e, const int64_t dim_in) { return trexio_write_safe_rdm_1e_64(file, rdm_1e, dim_in); } trexio_exit_code trexio_write_safe_rdm_1e_up (trexio_t* const file, const double* rdm_1e_up, const int64_t dim_in) { return trexio_write_safe_rdm_1e_up_64(file, rdm_1e_up, dim_in); } trexio_exit_code trexio_write_safe_rdm_1e_dn (trexio_t* const file, const double* rdm_1e_dn, const int64_t dim_in) { return trexio_write_safe_rdm_1e_dn_64(file, rdm_1e_dn, dim_in); } trexio_exit_code trexio_write_safe_cell_a (trexio_t* const file, const double* cell_a, const int64_t dim_in) { return trexio_write_safe_cell_a_64(file, cell_a, dim_in); } trexio_exit_code trexio_write_safe_cell_b (trexio_t* const file, const double* cell_b, const int64_t dim_in) { return trexio_write_safe_cell_b_64(file, cell_b, dim_in); } trexio_exit_code trexio_write_safe_cell_c (trexio_t* const file, const double* cell_c, const int64_t dim_in) { return trexio_write_safe_cell_c_64(file, cell_c, dim_in); } trexio_exit_code trexio_write_safe_pbc_k_point (trexio_t* const file, const double* pbc_k_point, const int64_t dim_in) { return trexio_write_safe_pbc_k_point_64(file, pbc_k_point, dim_in); } trexio_exit_code trexio_write_safe_qmc_point (trexio_t* const file, const double* qmc_point, const int64_t dim_in) { return trexio_write_safe_qmc_point_64(file, qmc_point, dim_in); } trexio_exit_code trexio_write_safe_qmc_psi (trexio_t* const file, const double* qmc_psi, const int64_t dim_in) { return trexio_write_safe_qmc_psi_64(file, qmc_psi, dim_in); } trexio_exit_code trexio_write_safe_qmc_e_loc (trexio_t* const file, const double* qmc_e_loc, const int64_t dim_in) { return trexio_write_safe_qmc_e_loc_64(file, qmc_e_loc, dim_in); } trexio_exit_code trexio_write_safe_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_ao_2e_int_eri(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_ao_2e_int_eri_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_ao_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_2e_int_eri(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_2e_int_eri(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_2e_int_eri(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_2e_int_eri(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_ao_2e_int_eri_lr(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_ao_2e_int_eri_lr_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_ao_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_2e_int_eri_lr(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_2e_int_eri_lr(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_ao_2e_int_eri_lr(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_ao_2e_int_eri_lr(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_ao_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_mo_2e_int_eri(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_mo_2e_int_eri_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_2e_int_eri(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_2e_int_eri(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_2e_int_eri(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_2e_int_eri(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_2e_int_eri(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_mo_2e_int_eri_lr(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_mo_2e_int_eri_lr_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_2e_int_eri_lr(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_2e_int_eri_lr(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_2e_int_eri_lr(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_2e_int_eri_lr(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_2e_int_eri_lr(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_csf_det_coefficient(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 2; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_csf_det_coefficient_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_csf_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_csf_det_coefficient(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_csf_det_coefficient(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_csf_det_coefficient(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_csf_det_coefficient(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_csf_det_coefficient(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_csf_det_coefficient(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_rdm_2e(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_rdm_2e_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_rdm_2e_upup(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_rdm_2e_upup_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_upup(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_upup(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_upup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_upup(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_upup(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_upup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_rdm_2e_dndn(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_rdm_2e_dndn_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_dndn(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_dndn(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_dndn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_dndn(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_dndn(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_dndn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_rdm_2e_updn(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_rdm_2e_updn_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_updn(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_updn(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_updn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_updn(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_updn(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_updn(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_safe_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write ) { return trexio_write_rdm_2e_dnup(file, offset_file, buffer_size, index_sparse_write, value_sparse_write); } trexio_exit_code trexio_write_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = 4; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_rdm_2e_dnup_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; int64_t num; rc = trexio_read_mo_num_64(file, &num); if (rc != TREXIO_SUCCESS) return rc; // shift indices to be zero-based if Fortran API is used if (file->one_based) { uint64_t index_size = rank * buffer_size; int32_t* index_sparse_p = CALLOC(index_size, int32_t); if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0; iback_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_dnup(file, offset_file, buffer_size, num, size_max, index_sparse_p, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_dnup(file, offset_file, buffer_size, num, index_sparse_p, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_dnup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } FREE(index_sparse_p); } else { switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_rdm_2e_dnup(file, offset_file, buffer_size, num, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_rdm_2e_dnup(file, offset_file, buffer_size, num, index_sparse, value_sparse); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_rdm_2e_dnup(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } } return rc; } trexio_exit_code trexio_write_metadata_code_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_code(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t metadata_code_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_code_num_64(file, &(metadata_code_num)); if (rc != TREXIO_SUCCESS) return rc; if (metadata_code_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {metadata_code_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_metadata_code(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_metadata_code(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_metadata_code(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_metadata_code (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_code(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_code_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_metadata_code_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_write_metadata_author_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_author(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t metadata_author_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_author_num_64(file, &(metadata_author_num)); if (rc != TREXIO_SUCCESS) return rc; if (metadata_author_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {metadata_author_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_metadata_author(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_metadata_author(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_metadata_author(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_metadata_author (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_metadata_author(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_metadata_author_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_metadata_author_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_write_nucleus_label_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_label(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t nucleus_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(nucleus_num)); if (rc != TREXIO_SUCCESS) return rc; if (nucleus_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {nucleus_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_nucleus_label(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_nucleus_label(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_nucleus_label(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_nucleus_label (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_nucleus_label(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_nucleus_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_nucleus_label_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_write_mo_class_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_class(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_class(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_class(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_class(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_mo_class (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_class(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_mo_class_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_write_mo_symmetry_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_symmetry(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t mo_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(mo_num)); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {mo_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_mo_symmetry(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_mo_symmetry(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_mo_symmetry(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_mo_symmetry (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_mo_symmetry(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_mo_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_mo_symmetry_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_write_state_label_low (trexio_t* const file, char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_state_label(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t state_num = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_state_num_64(file, &(state_num)); if (rc != TREXIO_SUCCESS) return rc; if (state_num == 0L) return TREXIO_INVALID_NUM; uint32_t rank = 1; uint64_t dims[1] = {state_num}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_state_label(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_state_label(file, (const char**) dset_str, rank, dims); break; #else rc =TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_write_state_label(file, dset, rank, dims); break; */ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_state_label (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_state_label(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_state_num_64(file, &(dset_dim)); if (rc != TREXIO_SUCCESS) return rc; if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_state_label_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } trexio_exit_code trexio_has_determinant_list (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_determinant_list(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_determinant_list(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_has_determinant_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_determinant_coefficient(file); case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_determinant_coefficient(file); #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_ break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_get_int64_num(trexio_t* const file, int32_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; /* Read the number of mos */ int64_t mo_num = 0L; trexio_exit_code rc = trexio_read_mo_num_64(file, &mo_num); if (rc != TREXIO_SUCCESS) return rc; if (mo_num == 0L) return TREXIO_INVALID_NUM; /* Compute how many integer numbers is needed to represent a determinant */ int32_t int_num = 0; int_num = (mo_num - 1L)/64 + 1; *num = int_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_determinant_list(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; /* Get the number of int bit fields per determinant */ int32_t int_num = 0; trexio_exit_code rc = trexio_get_int64_num(file, &int_num); if (rc != TREXIO_SUCCESS) return rc; uint32_t rank = 2; uint64_t det_size = (uint64_t) (*buffer_size_read); uint64_t dims[2] = {det_size, int_num*2UL}; // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered int64_t eof_read_size = 0L; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_$group_dset$(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size_read = eof_read_size; return rc; } trexio_exit_code trexio_read_determinant_coefficient (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_determinant_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; uint32_t rank = 1; uint64_t det_size = (uint64_t) (*buffer_size_read); uint64_t dims[1] = {det_size}; // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered int64_t eof_read_size = 0L; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_determinant_coefficient(file, offset_file, rank, dims, &eof_read_size, dset); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_determinant_coefficient(file, offset_file, rank, dims, &eof_read_size, dset); break; #else rc = TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: return trexio_json_read_$group_dset$(...); break; */ default: rc = TREXIO_FAILURE; /* Impossible case */ break; } if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc; if (rc == TREXIO_END) *buffer_size_read = eof_read_size; return rc; } trexio_exit_code trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_determinant_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_determinant_coefficient_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_determinant_coefficient_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_ break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } trexio_exit_code trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out) { return trexio_read_determinant_list(file, offset_file, buffer_size_read, dset_out); } trexio_exit_code trexio_read_safe_determinant_coefficient (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset_out, const int64_t dim_out) { return trexio_read_determinant_coefficient(file, offset_file, buffer_size_read, dset_out); } trexio_exit_code trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; /* Get the number of int bit fields per determinant */ int32_t int_num = 0; trexio_exit_code rc = trexio_get_int64_num(file, &int_num); if (rc != TREXIO_SUCCESS) return rc; uint32_t rank = 2; uint64_t dims[2] = {buffer_size, int_num*2UL}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_determinant_list(file, offset_file, rank, dims, dset); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_determinant_list(file, offset_file, rank, dims, dset); break; #else return TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ break; */ } if (rc != TREXIO_SUCCESS) return rc; // Update the determinant_num value with the number of determinants written int64_t det_num = 0L; // Read the determinant_num if it exists already if (trexio_has_determinant_num(file) == TREXIO_SUCCESS) { rc = trexio_read_determinant_num_64(file, &det_num); if (rc != TREXIO_SUCCESS) return rc; } // Check for the INT64 overflow before writing an updated value if (INT64_MAX - det_num > buffer_size) { det_num += buffer_size; } else { return TREXIO_INT_SIZE_OVERFLOW; } // Overwrite previous value. Here we have to temporarily set the file->mode to 'u' to trick the API // in order to overwrite existing determinant_num. Otherwise the API returns TREXIO_NUM_ALREADY_EXISTS. char mode_tmp = file->mode; file->mode = 'u'; rc = trexio_write_determinant_num_64(file, det_num); file->mode = mode_tmp; if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_write_determinant_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; uint32_t rank = 1; uint64_t dims[1] = {buffer_size}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_determinant_coefficient(file, offset_file, rank, dims, dset); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_determinant_coefficient(file, offset_file, rank, dims, dset); break; #else return TREXIO_BACK_END_MISSING; break; #endif /* case TREXIO_JSON: rc = trexio_json_read_ break; */ } return TREXIO_FAILURE; } trexio_exit_code trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in) { return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in); } trexio_exit_code trexio_write_safe_determinant_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset_in, const int64_t dim_in) { return trexio_write_determinant_coefficient(file, offset_file, buffer_size, dset_in); } trexio-2.2.3/src/trexio_private.h0000664000175100017510000000343614315263733013776 00000000000000/* This file was generated from the templator_front.org org-mode file. To generate it, open templator_front.org in Emacs and execute M-x org-babel-tangle */ #ifndef _TREXIO_PRIVATE_H #define _TREXIO_PRIVATE_H #include "trexio.h" #define MALLOC(T) (T*) malloc (sizeof(T)) #define CALLOC(N,T) (T*) calloc ( (N)+1 , sizeof(T) ) #define FREE(X) { free(X) ; (X)=NULL; } #define TREXIO_MAX_FILENAME_LENGTH 4096 trexio_exit_code trexio_pre_close(trexio_t* file); /* Popcount and trailz */ #if TREXIO_INT_SIZE == 64 extern int __builtin_popcountll (unsigned long long x_0); #define popcnt(X) __builtin_popcountll((unsigned long long) X) extern int __builtin_ctzll (unsigned long long x_0); #define trailz(X) __builtin_ctzll((unsigned long long) X) #elif TREXIO_INT_SIZE == 32 extern int __builtin_popcountl (unsigned long x_0); #define popcnt(X) __builtin_popcountl((unsigned long) X) extern int __builtin_ctzl(unsigned long x_0); #define trailz(X) __builtin_ctzl((unsigned long) X) #elif TREXIO_INT_SIZE == 16 extern int __builtin_popcount (unsigned int x_0); #define popcnt(X) __builtin_popcount((unsigned int) X) extern int __builtin_ctz (unsigned int x_0); #define trailz(X) __builtin_ctz((unsigned int) X) #else #error("Invalid TREXIO_INT_SIZE") #endif trexio_exit_code trexio_write_determinant_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_write_determinant_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_write_determinant_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_write_csf_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_write_csf_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_write_csf_num_64(trexio_t* const file, const int64_t num); #endif trexio-2.2.3/src/trexio_text.c0000664000175100017510000200760714315263733013311 00000000000000/* This file was generated from the trexio.org org-mode file. To generate it, open trexio.org in Emacs and execute M-x org-babel-tangle */ #include "trexio_text.h" bool trexio_text_file_exists (const char* file_name) { /* Check if the file with "file_name" exists */ struct stat st; int rc = stat(file_name, &st); bool file_exists = rc == 0; return file_exists; } trexio_exit_code trexio_text_inquire (const char* file_name) { /* Check if the file with "file_name" exists and that it is a directory */ struct stat st; int rc = stat(file_name, &st); bool file_exists = rc == 0; if (file_exists) { bool is_a_directory = false; #ifdef S_IFDIR is_a_directory = st.st_mode & S_IFDIR; #elif S_ISDIR is_a_directory = S_ISDIR(s.st_mode); #else printf("Some important macros are missing for directory handling.\n"); return TREXIO_FAILURE; #endif if (!is_a_directory) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } else { return TREXIO_FAILURE; } } trexio_exit_code trexio_text_init (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* const f = (trexio_text_t*) file; /* Put all pointers to NULL but leave parent untouched */ memset(&(f->parent)+1,0,sizeof(trexio_text_t)-sizeof(trexio_t)); /* Check if directory exists */ trexio_exit_code rc; rc = trexio_text_inquire(file->file_name); /* TREXIO file exists but is not a directory */ if (rc == TREXIO_FILE_ERROR) return rc; /* If directory does not exist - create it in write mode */ if (rc == TREXIO_FAILURE) { if (file->mode == 'r') return TREXIO_READONLY; int rc_dir = mkdir(file->file_name, 0777); if (rc_dir != 0) return TREXIO_ERRNO; } /* Create the lock file in the directory */ const char* lock_file_name = "/.lock"; char file_name[TREXIO_MAX_FILENAME_LENGTH]; strncpy (file_name, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (file_name, lock_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(lock_file_name)); if (file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { return TREXIO_LOCK_ERROR; } f->lock_file = open(file_name,O_WRONLY|O_CREAT|O_TRUNC, 0644); if (f->lock_file <= 0) { if (file->mode != 'r') { return TREXIO_ERRNO; } else { if (errno == EACCES) { /* The directory is read-only and the lock file can't be written. Create a dummy temporary file for dummy locking. */ char dirname[TREXIO_MAX_FILENAME_LENGTH] = "/tmp/trexio.XXXXXX"; if (mkdtemp(dirname) == NULL) return TREXIO_ERRNO; strncpy (file_name, dirname, TREXIO_MAX_FILENAME_LENGTH); strncat (file_name, lock_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(lock_file_name)); f->lock_file = open(file_name,O_WRONLY|O_CREAT|O_TRUNC, 0644); remove(file_name); rmdir(dirname); } else { return TREXIO_ERRNO; } } } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_lock(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* const f = (trexio_text_t*) file; struct flock fl; fl.l_type = F_WRLCK; fl.l_whence = SEEK_SET; fl.l_start = 0; fl.l_len = 0; fl.l_pid = getpid(); int rc = fcntl(f->lock_file, F_SETLKW, &fl); if (rc == -1) return TREXIO_FAILURE; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_unlock (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* const f = (trexio_text_t*) file; struct flock fl; fl.l_type = F_UNLCK; fl.l_whence = SEEK_SET; fl.l_start = 0; fl.l_len = 0; fl.l_pid = getpid(); fcntl(f->lock_file, F_SETLK, &fl); close(f->lock_file); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_deinit (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_exit_code rc; /* Error handling for this call is added by the generator */ rc = trexio_text_free_metadata( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_electron( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_nucleus( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_ecp( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_basis( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_ao( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_ao_1e_int( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_ao_2e_int( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_mo( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_mo_1e_int( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_mo_2e_int( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_determinant( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_csf( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_state( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_rdm( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_cell( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_pbc( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; rc = trexio_text_free_qmc( (trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_exit_code rc; trexio_text_t* f = (trexio_text_t*) file; /* Error handling for this call is added by the generator */ rc = trexio_text_flush_metadata(f); rc = trexio_text_flush_electron(f); rc = trexio_text_flush_nucleus(f); rc = trexio_text_flush_ecp(f); rc = trexio_text_flush_basis(f); rc = trexio_text_flush_ao(f); rc = trexio_text_flush_ao_1e_int(f); rc = trexio_text_flush_ao_2e_int(f); rc = trexio_text_flush_mo(f); rc = trexio_text_flush_mo_1e_int(f); rc = trexio_text_flush_mo_2e_int(f); rc = trexio_text_flush_determinant(f); rc = trexio_text_flush_csf(f); rc = trexio_text_flush_state(f); rc = trexio_text_flush_rdm(f); rc = trexio_text_flush_cell(f); rc = trexio_text_flush_pbc(f); rc = trexio_text_flush_qmc(f); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_has_determinant_list(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; const char determinant_list_file_name[256] = "/determinant_list.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, determinant_list_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name)); /* Check the return code of access function to determine whether the file with data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_determinant_coefficient(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; char coeff_file_name[256]; memset(coeff_file_name, 0, sizeof(coeff_file_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state); } else { strncpy(coeff_file_name, "/determinant_coefficient.txt", 32); } /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, coeff_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name)); /* Check the return code of access function to determine whether the file with data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, int64_t* const list) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; if (list == NULL) return TREXIO_INVALID_ARG_6; const char determinant_list_file_name[256] = "/determinant_list.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, determinant_list_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. Each 64-bit integer takes at most 10 slots and requires one space, we have int_num integers per up-spin determinant, then this number is doubled because we have the same number for down-spin electrons, and then one newline char. */ uint64_t line_length = dims[1]*11UL + 1UL; // 10 digits per int64_t bitfield + 1 space = 11 spots + 1 newline char /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; /* Declare fixed buffer which will be used to read the determinant string */ char buffer[1024]; uint32_t buf_size = sizeof(buffer); /* Parameters to post-process the buffer and to get bit fields integers */ uint64_t accum = 0UL; uint32_t shift_int64 = 11U; /* Counter for number of elements beind processed */ uint64_t count = 0UL; for (uint64_t i=0UL; i < dims[0]; ++i) { accum = 0UL; memset(buffer, 0, buf_size); if (fgets(buffer, buf_size-1, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { /* The format string is not anymore static but rather dynamic (the number of ints depend on the mo_num) Thus, we parse the buffer string int_num*2 times to get the bit field determinants. */ for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) { rc = sscanf(buffer+accum, "%10" SCNd64, list + dims[1]*i + j); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } accum += shift_int64; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, double* const coeff) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; if (coeff == NULL) return TREXIO_INVALID_ARG_6; char coeff_file_name[256]; memset(coeff_file_name, 0, sizeof(coeff_file_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state); } else { strncpy(coeff_file_name, "/determinant_coefficient.txt", 32); } /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, coeff_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. Each double value 24 elements + one newline char. */ uint64_t line_length = 25UL; /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; /* Declare fixed buffer which will be used to read the determinant string */ char buffer[64]; uint32_t buf_size = sizeof(buffer); /* Counter for number of elements beind processed */ uint64_t count = 0UL; for (uint64_t i=0UL; i < dims[0]; ++i) { memset(buffer, 0, buf_size); if (fgets(buffer, buf_size-1, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%lf", coeff + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (size_max == NULL) return TREXIO_INVALID_ARG_2; char coeff_file_name[256]; memset(coeff_file_name, 0, sizeof(coeff_file_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt.size", trexio_state); } else { strncpy(coeff_file_name, "/determinant_coefficient.txt.size", 64); } /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, coeff_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64, &size_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const int64_t* list) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (list == NULL) return TREXIO_INVALID_ARG_5; const char determinant_list_file_name[256] = "/determinant_list.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, determinant_list_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < dims[0]; ++i) { /* The loop below is needed to write a line with int bit fields for alpha and beta electrons */ for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) { rc = fprintf(f, "%10" PRId64 " ", *(list + i*dims[1] + j)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } fprintf(f, "%s", "\n"); } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Additional part for the trexio_text_has_group to work */ const char det_file_name[256] = "/determinant.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, det_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(det_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const double* coeff) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (coeff == NULL) return TREXIO_INVALID_ARG_5; char coeff_file_name[256]; memset(coeff_file_name, 0, sizeof(coeff_file_name)); const int32_t trexio_state = file->state; if (trexio_state != 0) { sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state); } else { strncpy(coeff_file_name, "/determinant_coefficient.txt", 32); } /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, coeff_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < dims[0]; ++i) { rc = fprintf(f, "%24.16e\n", *(coeff + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRIu64 "\n", dims[0]); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; /* Additional part for the trexio_text_has_group to work */ const char det_file_name[256] = "/determinant.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, det_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(det_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_has_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_metadata((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char metadata_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* metadata_file_name = "/metadata.txt"; strncpy (metadata_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (metadata_full_path, metadata_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(metadata_file_name)); if (metadata_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(metadata_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_electron((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char electron_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* electron_file_name = "/electron.txt"; strncpy (electron_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (electron_full_path, electron_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(electron_file_name)); if (electron_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(electron_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_nucleus((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char nucleus_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* nucleus_file_name = "/nucleus.txt"; strncpy (nucleus_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (nucleus_full_path, nucleus_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(nucleus_file_name)); if (nucleus_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(nucleus_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_ecp((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char ecp_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* ecp_file_name = "/ecp.txt"; strncpy (ecp_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ecp_full_path, ecp_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ecp_file_name)); if (ecp_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(ecp_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_basis((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char basis_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* basis_file_name = "/basis.txt"; strncpy (basis_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (basis_full_path, basis_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(basis_file_name)); if (basis_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(basis_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char ao_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* ao_file_name = "/ao.txt"; strncpy (ao_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao_full_path, ao_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_file_name)); if (ao_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(ao_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao_1e_int((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char ao_1e_int_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* ao_1e_int_file_name = "/ao_1e_int.txt"; strncpy (ao_1e_int_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao_1e_int_full_path, ao_1e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_1e_int_file_name)); if (ao_1e_int_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(ao_1e_int_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao_2e_int((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char ao_2e_int_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* ao_2e_int_file_name = "/ao_2e_int.txt"; strncpy (ao_2e_int_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao_2e_int_full_path, ao_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_file_name)); if (ao_2e_int_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(ao_2e_int_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char mo_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* mo_file_name = "/mo.txt"; strncpy (mo_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo_full_path, mo_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_file_name)); if (mo_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(mo_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo_1e_int((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char mo_1e_int_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* mo_1e_int_file_name = "/mo_1e_int.txt"; strncpy (mo_1e_int_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo_1e_int_full_path, mo_1e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_1e_int_file_name)); if (mo_1e_int_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(mo_1e_int_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo_2e_int((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char mo_2e_int_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* mo_2e_int_file_name = "/mo_2e_int.txt"; strncpy (mo_2e_int_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo_2e_int_full_path, mo_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_file_name)); if (mo_2e_int_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(mo_2e_int_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_determinant((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char determinant_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* determinant_file_name = "/determinant.txt"; strncpy (determinant_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (determinant_full_path, determinant_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_file_name)); if (determinant_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(determinant_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_csf((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char csf_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* csf_file_name = "/csf.txt"; strncpy (csf_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (csf_full_path, csf_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_file_name)); if (csf_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(csf_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_state((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char state_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* state_file_name = "/state.txt"; strncpy (state_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (state_full_path, state_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(state_file_name)); if (state_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(state_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_rdm((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char rdm_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* rdm_file_name = "/rdm.txt"; strncpy (rdm_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (rdm_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); if (rdm_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(rdm_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_cell((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char cell_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* cell_file_name = "/cell.txt"; strncpy (cell_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (cell_full_path, cell_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(cell_file_name)); if (cell_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(cell_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_pbc((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char pbc_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* pbc_file_name = "/pbc.txt"; strncpy (pbc_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (pbc_full_path, pbc_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(pbc_file_name)); if (pbc_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(pbc_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Flush the group to make sure the group.txt file is created */ if (file->mode != 'r') { trexio_exit_code rc = trexio_text_flush_qmc((trexio_text_t*) file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } /* Build the file name */ char qmc_full_path[TREXIO_MAX_FILENAME_LENGTH]; const char* qmc_file_name = "/qmc.txt"; strncpy (qmc_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (qmc_full_path, qmc_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(qmc_file_name)); if (qmc_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE; bool file_exists; file_exists = trexio_text_file_exists(qmc_full_path); if (file_exists) { return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_free_metadata (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_metadata(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } metadata_t* metadata = file->metadata; if (metadata == NULL) return TREXIO_SUCCESS; if (metadata->metadata_code != NULL) { if (metadata->rank_metadata_code != 0) FREE (metadata->metadata_code[0]); FREE (metadata->metadata_code); } if (metadata->metadata_author != NULL) { if (metadata->rank_metadata_author != 0) FREE (metadata->metadata_author[0]); FREE (metadata->metadata_author); } if (metadata->metadata_package_version != NULL) FREE (metadata->metadata_package_version); if (metadata->metadata_description != NULL) FREE (metadata->metadata_description); FREE (metadata); file->metadata = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_metadata (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, metadata_t* metadata) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->metadata = metadata; rc_free = trexio_text_free_metadata(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_electron (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_electron(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } electron_t* electron = file->electron; if (electron == NULL) return TREXIO_SUCCESS; FREE (electron); file->electron = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_electron (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, electron_t* electron) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->electron = electron; rc_free = trexio_text_free_electron(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_nucleus (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_nucleus(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } nucleus_t* nucleus = file->nucleus; if (nucleus == NULL) return TREXIO_SUCCESS; if (nucleus->nucleus_charge != NULL) FREE (nucleus->nucleus_charge); if (nucleus->nucleus_coord != NULL) FREE (nucleus->nucleus_coord); if (nucleus->nucleus_label != NULL) { if (nucleus->rank_nucleus_label != 0) FREE (nucleus->nucleus_label[0]); FREE (nucleus->nucleus_label); } if (nucleus->nucleus_point_group != NULL) FREE (nucleus->nucleus_point_group); FREE (nucleus); file->nucleus = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_nucleus (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, nucleus_t* nucleus) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->nucleus = nucleus; rc_free = trexio_text_free_nucleus(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_ecp (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_ecp(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } ecp_t* ecp = file->ecp; if (ecp == NULL) return TREXIO_SUCCESS; if (ecp->ecp_max_ang_mom_plus_1 != NULL) FREE (ecp->ecp_max_ang_mom_plus_1); if (ecp->ecp_z_core != NULL) FREE (ecp->ecp_z_core); if (ecp->ecp_ang_mom != NULL) FREE (ecp->ecp_ang_mom); if (ecp->ecp_nucleus_index != NULL) FREE (ecp->ecp_nucleus_index); if (ecp->ecp_exponent != NULL) FREE (ecp->ecp_exponent); if (ecp->ecp_coefficient != NULL) FREE (ecp->ecp_coefficient); if (ecp->ecp_power != NULL) FREE (ecp->ecp_power); FREE (ecp); file->ecp = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_ecp (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, ecp_t* ecp) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->ecp = ecp; rc_free = trexio_text_free_ecp(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_basis (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_basis(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } basis_t* basis = file->basis; if (basis == NULL) return TREXIO_SUCCESS; if (basis->basis_nucleus_index != NULL) FREE (basis->basis_nucleus_index); if (basis->basis_shell_ang_mom != NULL) FREE (basis->basis_shell_ang_mom); if (basis->basis_shell_factor != NULL) FREE (basis->basis_shell_factor); if (basis->basis_shell_index != NULL) FREE (basis->basis_shell_index); if (basis->basis_exponent != NULL) FREE (basis->basis_exponent); if (basis->basis_coefficient != NULL) FREE (basis->basis_coefficient); if (basis->basis_prim_factor != NULL) FREE (basis->basis_prim_factor); if (basis->basis_type != NULL) FREE (basis->basis_type); FREE (basis); file->basis = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_basis (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, basis_t* basis) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->basis = basis; rc_free = trexio_text_free_basis(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_ao (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } ao_t* ao = file->ao; if (ao == NULL) return TREXIO_SUCCESS; if (ao->ao_shell != NULL) FREE (ao->ao_shell); if (ao->ao_normalization != NULL) FREE (ao->ao_normalization); FREE (ao); file->ao = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_ao (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, ao_t* ao) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->ao = ao; rc_free = trexio_text_free_ao(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_ao_1e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao_1e_int(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } ao_1e_int_t* ao_1e_int = file->ao_1e_int; if (ao_1e_int == NULL) return TREXIO_SUCCESS; if (ao_1e_int->ao_1e_int_overlap != NULL) FREE (ao_1e_int->ao_1e_int_overlap); if (ao_1e_int->ao_1e_int_kinetic != NULL) FREE (ao_1e_int->ao_1e_int_kinetic); if (ao_1e_int->ao_1e_int_potential_n_e != NULL) FREE (ao_1e_int->ao_1e_int_potential_n_e); if (ao_1e_int->ao_1e_int_ecp != NULL) FREE (ao_1e_int->ao_1e_int_ecp); if (ao_1e_int->ao_1e_int_core_hamiltonian != NULL) FREE (ao_1e_int->ao_1e_int_core_hamiltonian); if (ao_1e_int->ao_1e_int_overlap_im != NULL) FREE (ao_1e_int->ao_1e_int_overlap_im); if (ao_1e_int->ao_1e_int_kinetic_im != NULL) FREE (ao_1e_int->ao_1e_int_kinetic_im); if (ao_1e_int->ao_1e_int_potential_n_e_im != NULL) FREE (ao_1e_int->ao_1e_int_potential_n_e_im); if (ao_1e_int->ao_1e_int_ecp_im != NULL) FREE (ao_1e_int->ao_1e_int_ecp_im); if (ao_1e_int->ao_1e_int_core_hamiltonian_im != NULL) FREE (ao_1e_int->ao_1e_int_core_hamiltonian_im); FREE (ao_1e_int); file->ao_1e_int = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_ao_1e_int (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, ao_1e_int_t* ao_1e_int) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->ao_1e_int = ao_1e_int; rc_free = trexio_text_free_ao_1e_int(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_ao_2e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_ao_2e_int(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } ao_2e_int_t* ao_2e_int = file->ao_2e_int; if (ao_2e_int == NULL) return TREXIO_SUCCESS; FREE (ao_2e_int); file->ao_2e_int = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_ao_2e_int (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, ao_2e_int_t* ao_2e_int) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->ao_2e_int = ao_2e_int; rc_free = trexio_text_free_ao_2e_int(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_mo (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } mo_t* mo = file->mo; if (mo == NULL) return TREXIO_SUCCESS; if (mo->mo_coefficient != NULL) FREE (mo->mo_coefficient); if (mo->mo_coefficient_im != NULL) FREE (mo->mo_coefficient_im); if (mo->mo_occupation != NULL) FREE (mo->mo_occupation); if (mo->mo_energy != NULL) FREE (mo->mo_energy); if (mo->mo_spin != NULL) FREE (mo->mo_spin); if (mo->mo_class != NULL) { if (mo->rank_mo_class != 0) FREE (mo->mo_class[0]); FREE (mo->mo_class); } if (mo->mo_symmetry != NULL) { if (mo->rank_mo_symmetry != 0) FREE (mo->mo_symmetry[0]); FREE (mo->mo_symmetry); } if (mo->mo_type != NULL) FREE (mo->mo_type); FREE (mo); file->mo = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_mo (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, mo_t* mo) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->mo = mo; rc_free = trexio_text_free_mo(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_mo_1e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo_1e_int(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } mo_1e_int_t* mo_1e_int = file->mo_1e_int; if (mo_1e_int == NULL) return TREXIO_SUCCESS; if (mo_1e_int->mo_1e_int_overlap != NULL) FREE (mo_1e_int->mo_1e_int_overlap); if (mo_1e_int->mo_1e_int_kinetic != NULL) FREE (mo_1e_int->mo_1e_int_kinetic); if (mo_1e_int->mo_1e_int_potential_n_e != NULL) FREE (mo_1e_int->mo_1e_int_potential_n_e); if (mo_1e_int->mo_1e_int_ecp != NULL) FREE (mo_1e_int->mo_1e_int_ecp); if (mo_1e_int->mo_1e_int_core_hamiltonian != NULL) FREE (mo_1e_int->mo_1e_int_core_hamiltonian); if (mo_1e_int->mo_1e_int_overlap_im != NULL) FREE (mo_1e_int->mo_1e_int_overlap_im); if (mo_1e_int->mo_1e_int_kinetic_im != NULL) FREE (mo_1e_int->mo_1e_int_kinetic_im); if (mo_1e_int->mo_1e_int_potential_n_e_im != NULL) FREE (mo_1e_int->mo_1e_int_potential_n_e_im); if (mo_1e_int->mo_1e_int_ecp_im != NULL) FREE (mo_1e_int->mo_1e_int_ecp_im); if (mo_1e_int->mo_1e_int_core_hamiltonian_im != NULL) FREE (mo_1e_int->mo_1e_int_core_hamiltonian_im); FREE (mo_1e_int); file->mo_1e_int = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_mo_1e_int (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, mo_1e_int_t* mo_1e_int) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->mo_1e_int = mo_1e_int; rc_free = trexio_text_free_mo_1e_int(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_mo_2e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_mo_2e_int(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } mo_2e_int_t* mo_2e_int = file->mo_2e_int; if (mo_2e_int == NULL) return TREXIO_SUCCESS; FREE (mo_2e_int); file->mo_2e_int = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_mo_2e_int (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, mo_2e_int_t* mo_2e_int) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->mo_2e_int = mo_2e_int; rc_free = trexio_text_free_mo_2e_int(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_determinant (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_determinant(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } determinant_t* determinant = file->determinant; if (determinant == NULL) return TREXIO_SUCCESS; FREE (determinant); file->determinant = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_determinant (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, determinant_t* determinant) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->determinant = determinant; rc_free = trexio_text_free_determinant(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_csf (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_csf(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } csf_t* csf = file->csf; if (csf == NULL) return TREXIO_SUCCESS; FREE (csf); file->csf = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_csf (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, csf_t* csf) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->csf = csf; rc_free = trexio_text_free_csf(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_state (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_state(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } state_t* state = file->state; if (state == NULL) return TREXIO_SUCCESS; if (state->state_label != NULL) { if (state->rank_state_label != 0) FREE (state->state_label[0]); FREE (state->state_label); } FREE (state); file->state = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_state (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, state_t* state) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->state = state; rc_free = trexio_text_free_state(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_rdm (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_rdm(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } rdm_t* rdm = file->rdm; if (rdm == NULL) return TREXIO_SUCCESS; if (rdm->rdm_1e != NULL) FREE (rdm->rdm_1e); if (rdm->rdm_1e_up != NULL) FREE (rdm->rdm_1e_up); if (rdm->rdm_1e_dn != NULL) FREE (rdm->rdm_1e_dn); FREE (rdm); file->rdm = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_rdm (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, rdm_t* rdm) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->rdm = rdm; rc_free = trexio_text_free_rdm(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_cell (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_cell(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } cell_t* cell = file->cell; if (cell == NULL) return TREXIO_SUCCESS; if (cell->cell_a != NULL) FREE (cell->cell_a); if (cell->cell_b != NULL) FREE (cell->cell_b); if (cell->cell_c != NULL) FREE (cell->cell_c); FREE (cell); file->cell = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_cell (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, cell_t* cell) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->cell = cell; rc_free = trexio_text_free_cell(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_pbc (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_pbc(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } pbc_t* pbc = file->pbc; if (pbc == NULL) return TREXIO_SUCCESS; if (pbc->pbc_k_point != NULL) FREE (pbc->pbc_k_point); FREE (pbc); file->pbc = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_pbc (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, pbc_t* pbc) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->pbc = pbc; rc_free = trexio_text_free_pbc(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_qmc (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode != 'r') { trexio_exit_code rc = trexio_text_flush_qmc(file); if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE; } qmc_t* qmc = file->qmc; if (qmc == NULL) return TREXIO_SUCCESS; if (qmc->qmc_point != NULL) FREE (qmc->qmc_point); if (qmc->qmc_psi != NULL) FREE (qmc->qmc_psi); if (qmc->qmc_e_loc != NULL) FREE (qmc->qmc_e_loc); FREE (qmc); file->qmc = NULL; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_free_read_qmc (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, qmc_t* qmc) { trexio_exit_code rc_free; FREE(buffer); fclose(txt_file); /* Set pointer to the struct so that the garbage collector can do the job on file handle */ trexio_file->qmc = qmc; rc_free = trexio_text_free_qmc(trexio_file); assert(rc_free == TREXIO_SUCCESS); return TREXIO_SUCCESS; } metadata_t* trexio_text_read_metadata (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->metadata != NULL) { return file->metadata; } /* Allocate the data structure */ metadata_t* metadata = MALLOC(metadata_t); if (metadata == NULL) return NULL; memset(metadata,0,sizeof(metadata_t)); /* Build the file name */ const char* metadata_file_name = "/metadata.txt"; strncpy (metadata->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (metadata->file_name, metadata_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(metadata_file_name)); if (metadata->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(metadata); return NULL; } /* If the file exists, read it */ FILE* f = fopen(metadata->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(metadata); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_metadata_code = 0; uint64_t size_metadata_author = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_metadata_code") == 0) { rc = fscanf(f, "%u", &(metadata->rank_metadata_code)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->rank_metadata_code != 0) size_metadata_code = 1UL; for (uint32_t i=0; irank_metadata_code; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_metadata_code") != 0) || (j!=i)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(metadata->dims_metadata_code[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } size_metadata_code *= metadata->dims_metadata_code[i]; } } else if (strcmp(buffer, "rank_metadata_author") == 0) { rc = fscanf(f, "%u", &(metadata->rank_metadata_author)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->rank_metadata_author != 0) size_metadata_author = 1UL; for (uint32_t i=0; irank_metadata_author; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_metadata_author") != 0) || (j!=i)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(metadata->dims_metadata_author[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } size_metadata_author *= metadata->dims_metadata_author[i]; } } else if (strcmp(buffer, "metadata_code") == 0) { if (size_metadata_code != 0) { /* Allocate arrays */ metadata->metadata_code = CALLOC(size_metadata_code, char*); if (metadata->metadata_code == NULL) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_metadata_code; tmp_metadata_code = CALLOC(size_metadata_code*32, char); for (uint64_t i=0 ; imetadata_code[i] = tmp_metadata_code; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } size_t tmp_metadata_code_len = strlen(buffer); strncpy(tmp_metadata_code, buffer, 32); tmp_metadata_code += tmp_metadata_code_len + 1; } } } else if (strcmp(buffer, "metadata_author") == 0) { if (size_metadata_author != 0) { /* Allocate arrays */ metadata->metadata_author = CALLOC(size_metadata_author, char*); if (metadata->metadata_author == NULL) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_metadata_author; tmp_metadata_author = CALLOC(size_metadata_author*32, char); for (uint64_t i=0 ; imetadata_author[i] = tmp_metadata_author; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } size_t tmp_metadata_author_len = strlen(buffer); strncpy(tmp_metadata_author, buffer, 32); tmp_metadata_author += tmp_metadata_author_len + 1; } } } else if (strcmp(buffer, "metadata_code_num_isSet") == 0) { unsigned int metadata_code_num_isSet; /* additional parameter metadata_code_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(metadata_code_num_isSet)); metadata->metadata_code_num_isSet = (bool) metadata_code_num_isSet; if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->metadata_code_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "metadata_code_num") != 0)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(metadata->metadata_code_num)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } } } else if (strcmp(buffer, "metadata_author_num_isSet") == 0) { unsigned int metadata_author_num_isSet; /* additional parameter metadata_author_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(metadata_author_num_isSet)); metadata->metadata_author_num_isSet = (bool) metadata_author_num_isSet; if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->metadata_author_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "metadata_author_num") != 0)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(metadata->metadata_author_num)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } } } else if (strcmp(buffer, "metadata_unsafe_isSet") == 0) { unsigned int metadata_unsafe_isSet; /* additional parameter metadata_unsafe_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(metadata_unsafe_isSet)); metadata->metadata_unsafe_isSet = (bool) metadata_unsafe_isSet; if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->metadata_unsafe_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "metadata_unsafe") != 0)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(metadata->metadata_unsafe)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } } } else if (strcmp(buffer, "len_metadata_package_version") == 0) { rc = fscanf(f, "%" SCNu64 "", &(metadata->len_metadata_package_version)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "metadata_package_version") != 0)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->len_metadata_package_version != 0) { metadata->metadata_package_version = CALLOC(metadata->len_metadata_package_version, char); if (metadata->metadata_package_version == NULL) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } /* Safer string conversion to avoid buffer overflow in fscanf */ strncpy(metadata->metadata_package_version, buffer, metadata->len_metadata_package_version); } } else if (strcmp(buffer, "len_metadata_description") == 0) { rc = fscanf(f, "%" SCNu64 "", &(metadata->len_metadata_description)); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "metadata_description") != 0)) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } if (metadata->len_metadata_description != 0) { metadata->metadata_description = CALLOC(metadata->len_metadata_description, char); if (metadata->metadata_description == NULL) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_metadata(buffer, f, file, metadata); return NULL; } /* Safer string conversion to avoid buffer overflow in fscanf */ strncpy(metadata->metadata_description, buffer, metadata->len_metadata_description); } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->metadata = metadata; return metadata; } electron_t* trexio_text_read_electron (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->electron != NULL) { return file->electron; } /* Allocate the data structure */ electron_t* electron = MALLOC(electron_t); if (electron == NULL) return NULL; memset(electron,0,sizeof(electron_t)); /* Build the file name */ const char* electron_file_name = "/electron.txt"; strncpy (electron->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (electron->file_name, electron_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(electron_file_name)); if (electron->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(electron); return NULL; } /* If the file exists, read it */ FILE* f = fopen(electron->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(electron); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "electron_num_isSet") == 0) { unsigned int electron_num_isSet; /* additional parameter electron_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(electron_num_isSet)); electron->electron_num_isSet = (bool) electron_num_isSet; if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } if (electron->electron_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "electron_num") != 0)) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(electron->electron_num)); if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } } } else if (strcmp(buffer, "electron_up_num_isSet") == 0) { unsigned int electron_up_num_isSet; /* additional parameter electron_up_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(electron_up_num_isSet)); electron->electron_up_num_isSet = (bool) electron_up_num_isSet; if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } if (electron->electron_up_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "electron_up_num") != 0)) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(electron->electron_up_num)); if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } } } else if (strcmp(buffer, "electron_dn_num_isSet") == 0) { unsigned int electron_dn_num_isSet; /* additional parameter electron_dn_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(electron_dn_num_isSet)); electron->electron_dn_num_isSet = (bool) electron_dn_num_isSet; if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } if (electron->electron_dn_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "electron_dn_num") != 0)) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(electron->electron_dn_num)); if (rc != 1) { trexio_text_free_read_electron(buffer, f, file, electron); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->electron = electron; return electron; } nucleus_t* trexio_text_read_nucleus (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->nucleus != NULL) { return file->nucleus; } /* Allocate the data structure */ nucleus_t* nucleus = MALLOC(nucleus_t); if (nucleus == NULL) return NULL; memset(nucleus,0,sizeof(nucleus_t)); /* Build the file name */ const char* nucleus_file_name = "/nucleus.txt"; strncpy (nucleus->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (nucleus->file_name, nucleus_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(nucleus_file_name)); if (nucleus->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(nucleus); return NULL; } /* If the file exists, read it */ FILE* f = fopen(nucleus->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(nucleus); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_nucleus_charge = 0; uint64_t size_nucleus_coord = 0; uint64_t size_nucleus_label = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_nucleus_charge") == 0) { rc = fscanf(f, "%u", &(nucleus->rank_nucleus_charge)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->rank_nucleus_charge != 0) size_nucleus_charge = 1UL; for (uint32_t i=0; irank_nucleus_charge; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_nucleus_charge") != 0) || (j!=i)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(nucleus->dims_nucleus_charge[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } size_nucleus_charge *= nucleus->dims_nucleus_charge[i]; } } else if (strcmp(buffer, "rank_nucleus_coord") == 0) { rc = fscanf(f, "%u", &(nucleus->rank_nucleus_coord)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->rank_nucleus_coord != 0) size_nucleus_coord = 1UL; for (uint32_t i=0; irank_nucleus_coord; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_nucleus_coord") != 0) || (j!=i)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(nucleus->dims_nucleus_coord[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } size_nucleus_coord *= nucleus->dims_nucleus_coord[i]; } } else if (strcmp(buffer, "rank_nucleus_label") == 0) { rc = fscanf(f, "%u", &(nucleus->rank_nucleus_label)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->rank_nucleus_label != 0) size_nucleus_label = 1UL; for (uint32_t i=0; irank_nucleus_label; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_nucleus_label") != 0) || (j!=i)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(nucleus->dims_nucleus_label[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } size_nucleus_label *= nucleus->dims_nucleus_label[i]; } } else if (strcmp(buffer, "nucleus_charge") == 0) { /* Allocate arrays */ nucleus->nucleus_charge = CALLOC(size_nucleus_charge, double); if (nucleus->nucleus_charge == NULL) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } for (uint64_t i=0 ; inucleus_charge[i])); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } } } else if (strcmp(buffer, "nucleus_coord") == 0) { /* Allocate arrays */ nucleus->nucleus_coord = CALLOC(size_nucleus_coord, double); if (nucleus->nucleus_coord == NULL) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } for (uint64_t i=0 ; inucleus_coord[i])); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } } } else if (strcmp(buffer, "nucleus_label") == 0) { if (size_nucleus_label != 0) { /* Allocate arrays */ nucleus->nucleus_label = CALLOC(size_nucleus_label, char*); if (nucleus->nucleus_label == NULL) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_nucleus_label; tmp_nucleus_label = CALLOC(size_nucleus_label*32, char); for (uint64_t i=0 ; inucleus_label[i] = tmp_nucleus_label; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } size_t tmp_nucleus_label_len = strlen(buffer); strncpy(tmp_nucleus_label, buffer, 32); tmp_nucleus_label += tmp_nucleus_label_len + 1; } } } else if (strcmp(buffer, "nucleus_num_isSet") == 0) { unsigned int nucleus_num_isSet; /* additional parameter nucleus_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(nucleus_num_isSet)); nucleus->nucleus_num_isSet = (bool) nucleus_num_isSet; if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->nucleus_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "nucleus_num") != 0)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(nucleus->nucleus_num)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } } } else if (strcmp(buffer, "nucleus_repulsion_isSet") == 0) { unsigned int nucleus_repulsion_isSet; /* additional parameter nucleus_repulsion_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(nucleus_repulsion_isSet)); nucleus->nucleus_repulsion_isSet = (bool) nucleus_repulsion_isSet; if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->nucleus_repulsion_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "nucleus_repulsion") != 0)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%lf", &(nucleus->nucleus_repulsion)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } } } else if (strcmp(buffer, "len_nucleus_point_group") == 0) { rc = fscanf(f, "%" SCNu64 "", &(nucleus->len_nucleus_point_group)); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "nucleus_point_group") != 0)) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } if (nucleus->len_nucleus_point_group != 0) { nucleus->nucleus_point_group = CALLOC(nucleus->len_nucleus_point_group, char); if (nucleus->nucleus_point_group == NULL) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_nucleus(buffer, f, file, nucleus); return NULL; } /* Safer string conversion to avoid buffer overflow in fscanf */ strncpy(nucleus->nucleus_point_group, buffer, nucleus->len_nucleus_point_group); } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->nucleus = nucleus; return nucleus; } ecp_t* trexio_text_read_ecp (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->ecp != NULL) { return file->ecp; } /* Allocate the data structure */ ecp_t* ecp = MALLOC(ecp_t); if (ecp == NULL) return NULL; memset(ecp,0,sizeof(ecp_t)); /* Build the file name */ const char* ecp_file_name = "/ecp.txt"; strncpy (ecp->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ecp->file_name, ecp_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ecp_file_name)); if (ecp->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(ecp); return NULL; } /* If the file exists, read it */ FILE* f = fopen(ecp->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(ecp); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_ecp_max_ang_mom_plus_1 = 0; uint64_t size_ecp_z_core = 0; uint64_t size_ecp_ang_mom = 0; uint64_t size_ecp_nucleus_index = 0; uint64_t size_ecp_exponent = 0; uint64_t size_ecp_coefficient = 0; uint64_t size_ecp_power = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_ecp_max_ang_mom_plus_1") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_max_ang_mom_plus_1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_max_ang_mom_plus_1 != 0) size_ecp_max_ang_mom_plus_1 = 1UL; for (uint32_t i=0; irank_ecp_max_ang_mom_plus_1; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_max_ang_mom_plus_1") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_max_ang_mom_plus_1[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_max_ang_mom_plus_1 *= ecp->dims_ecp_max_ang_mom_plus_1[i]; } } else if (strcmp(buffer, "rank_ecp_z_core") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_z_core)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_z_core != 0) size_ecp_z_core = 1UL; for (uint32_t i=0; irank_ecp_z_core; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_z_core") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_z_core[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_z_core *= ecp->dims_ecp_z_core[i]; } } else if (strcmp(buffer, "rank_ecp_ang_mom") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_ang_mom)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_ang_mom != 0) size_ecp_ang_mom = 1UL; for (uint32_t i=0; irank_ecp_ang_mom; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_ang_mom") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_ang_mom[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_ang_mom *= ecp->dims_ecp_ang_mom[i]; } } else if (strcmp(buffer, "rank_ecp_nucleus_index") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_nucleus_index)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_nucleus_index != 0) size_ecp_nucleus_index = 1UL; for (uint32_t i=0; irank_ecp_nucleus_index; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_nucleus_index") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_nucleus_index[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_nucleus_index *= ecp->dims_ecp_nucleus_index[i]; } } else if (strcmp(buffer, "rank_ecp_exponent") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_exponent)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_exponent != 0) size_ecp_exponent = 1UL; for (uint32_t i=0; irank_ecp_exponent; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_exponent") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_exponent[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_exponent *= ecp->dims_ecp_exponent[i]; } } else if (strcmp(buffer, "rank_ecp_coefficient") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_coefficient)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_coefficient != 0) size_ecp_coefficient = 1UL; for (uint32_t i=0; irank_ecp_coefficient; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_coefficient") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_coefficient[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_coefficient *= ecp->dims_ecp_coefficient[i]; } } else if (strcmp(buffer, "rank_ecp_power") == 0) { rc = fscanf(f, "%u", &(ecp->rank_ecp_power)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->rank_ecp_power != 0) size_ecp_power = 1UL; for (uint32_t i=0; irank_ecp_power; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ecp_power") != 0) || (j!=i)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ecp->dims_ecp_power[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } size_ecp_power *= ecp->dims_ecp_power[i]; } } else if (strcmp(buffer, "ecp_max_ang_mom_plus_1") == 0) { /* Allocate arrays */ ecp->ecp_max_ang_mom_plus_1 = CALLOC(size_ecp_max_ang_mom_plus_1, int64_t); if (ecp->ecp_max_ang_mom_plus_1 == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_max_ang_mom_plus_1[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_z_core") == 0) { /* Allocate arrays */ ecp->ecp_z_core = CALLOC(size_ecp_z_core, int64_t); if (ecp->ecp_z_core == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_z_core[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_ang_mom") == 0) { /* Allocate arrays */ ecp->ecp_ang_mom = CALLOC(size_ecp_ang_mom, int64_t); if (ecp->ecp_ang_mom == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_ang_mom[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_nucleus_index") == 0) { /* Allocate arrays */ ecp->ecp_nucleus_index = CALLOC(size_ecp_nucleus_index, int64_t); if (ecp->ecp_nucleus_index == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_nucleus_index[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_exponent") == 0) { /* Allocate arrays */ ecp->ecp_exponent = CALLOC(size_ecp_exponent, double); if (ecp->ecp_exponent == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_exponent[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_coefficient") == 0) { /* Allocate arrays */ ecp->ecp_coefficient = CALLOC(size_ecp_coefficient, double); if (ecp->ecp_coefficient == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_coefficient[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_power") == 0) { /* Allocate arrays */ ecp->ecp_power = CALLOC(size_ecp_power, int64_t); if (ecp->ecp_power == NULL) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } for (uint64_t i=0 ; iecp_power[i])); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else if (strcmp(buffer, "ecp_num_isSet") == 0) { unsigned int ecp_num_isSet; /* additional parameter ecp_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(ecp_num_isSet)); ecp->ecp_num_isSet = (bool) ecp_num_isSet; if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } if (ecp->ecp_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "ecp_num") != 0)) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(ecp->ecp_num)); if (rc != 1) { trexio_text_free_read_ecp(buffer, f, file, ecp); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->ecp = ecp; return ecp; } basis_t* trexio_text_read_basis (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->basis != NULL) { return file->basis; } /* Allocate the data structure */ basis_t* basis = MALLOC(basis_t); if (basis == NULL) return NULL; memset(basis,0,sizeof(basis_t)); /* Build the file name */ const char* basis_file_name = "/basis.txt"; strncpy (basis->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (basis->file_name, basis_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(basis_file_name)); if (basis->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(basis); return NULL; } /* If the file exists, read it */ FILE* f = fopen(basis->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(basis); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_basis_nucleus_index = 0; uint64_t size_basis_shell_ang_mom = 0; uint64_t size_basis_shell_factor = 0; uint64_t size_basis_shell_index = 0; uint64_t size_basis_exponent = 0; uint64_t size_basis_coefficient = 0; uint64_t size_basis_prim_factor = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_basis_nucleus_index") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_nucleus_index)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_nucleus_index != 0) size_basis_nucleus_index = 1UL; for (uint32_t i=0; irank_basis_nucleus_index; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_nucleus_index") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_nucleus_index[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_nucleus_index *= basis->dims_basis_nucleus_index[i]; } } else if (strcmp(buffer, "rank_basis_shell_ang_mom") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_shell_ang_mom)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_shell_ang_mom != 0) size_basis_shell_ang_mom = 1UL; for (uint32_t i=0; irank_basis_shell_ang_mom; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_shell_ang_mom") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_shell_ang_mom[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_shell_ang_mom *= basis->dims_basis_shell_ang_mom[i]; } } else if (strcmp(buffer, "rank_basis_shell_factor") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_shell_factor)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_shell_factor != 0) size_basis_shell_factor = 1UL; for (uint32_t i=0; irank_basis_shell_factor; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_shell_factor") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_shell_factor[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_shell_factor *= basis->dims_basis_shell_factor[i]; } } else if (strcmp(buffer, "rank_basis_shell_index") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_shell_index)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_shell_index != 0) size_basis_shell_index = 1UL; for (uint32_t i=0; irank_basis_shell_index; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_shell_index") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_shell_index[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_shell_index *= basis->dims_basis_shell_index[i]; } } else if (strcmp(buffer, "rank_basis_exponent") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_exponent)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_exponent != 0) size_basis_exponent = 1UL; for (uint32_t i=0; irank_basis_exponent; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_exponent") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_exponent[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_exponent *= basis->dims_basis_exponent[i]; } } else if (strcmp(buffer, "rank_basis_coefficient") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_coefficient)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_coefficient != 0) size_basis_coefficient = 1UL; for (uint32_t i=0; irank_basis_coefficient; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_coefficient") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_coefficient[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_coefficient *= basis->dims_basis_coefficient[i]; } } else if (strcmp(buffer, "rank_basis_prim_factor") == 0) { rc = fscanf(f, "%u", &(basis->rank_basis_prim_factor)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->rank_basis_prim_factor != 0) size_basis_prim_factor = 1UL; for (uint32_t i=0; irank_basis_prim_factor; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_basis_prim_factor") != 0) || (j!=i)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(basis->dims_basis_prim_factor[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } size_basis_prim_factor *= basis->dims_basis_prim_factor[i]; } } else if (strcmp(buffer, "basis_nucleus_index") == 0) { /* Allocate arrays */ basis->basis_nucleus_index = CALLOC(size_basis_nucleus_index, int64_t); if (basis->basis_nucleus_index == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_nucleus_index[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_shell_ang_mom") == 0) { /* Allocate arrays */ basis->basis_shell_ang_mom = CALLOC(size_basis_shell_ang_mom, int64_t); if (basis->basis_shell_ang_mom == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_shell_ang_mom[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_shell_factor") == 0) { /* Allocate arrays */ basis->basis_shell_factor = CALLOC(size_basis_shell_factor, double); if (basis->basis_shell_factor == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_shell_factor[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_shell_index") == 0) { /* Allocate arrays */ basis->basis_shell_index = CALLOC(size_basis_shell_index, int64_t); if (basis->basis_shell_index == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_shell_index[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_exponent") == 0) { /* Allocate arrays */ basis->basis_exponent = CALLOC(size_basis_exponent, double); if (basis->basis_exponent == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_exponent[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_coefficient") == 0) { /* Allocate arrays */ basis->basis_coefficient = CALLOC(size_basis_coefficient, double); if (basis->basis_coefficient == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_coefficient[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_prim_factor") == 0) { /* Allocate arrays */ basis->basis_prim_factor = CALLOC(size_basis_prim_factor, double); if (basis->basis_prim_factor == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } for (uint64_t i=0 ; ibasis_prim_factor[i])); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_prim_num_isSet") == 0) { unsigned int basis_prim_num_isSet; /* additional parameter basis_prim_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(basis_prim_num_isSet)); basis->basis_prim_num_isSet = (bool) basis_prim_num_isSet; if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->basis_prim_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "basis_prim_num") != 0)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(basis->basis_prim_num)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "basis_shell_num_isSet") == 0) { unsigned int basis_shell_num_isSet; /* additional parameter basis_shell_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(basis_shell_num_isSet)); basis->basis_shell_num_isSet = (bool) basis_shell_num_isSet; if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->basis_shell_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "basis_shell_num") != 0)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(basis->basis_shell_num)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } } } else if (strcmp(buffer, "len_basis_type") == 0) { rc = fscanf(f, "%" SCNu64 "", &(basis->len_basis_type)); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "basis_type") != 0)) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } if (basis->len_basis_type != 0) { basis->basis_type = CALLOC(basis->len_basis_type, char); if (basis->basis_type == NULL) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_basis(buffer, f, file, basis); return NULL; } /* Safer string conversion to avoid buffer overflow in fscanf */ strncpy(basis->basis_type, buffer, basis->len_basis_type); } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->basis = basis; return basis; } ao_t* trexio_text_read_ao (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->ao != NULL) { return file->ao; } /* Allocate the data structure */ ao_t* ao = MALLOC(ao_t); if (ao == NULL) return NULL; memset(ao,0,sizeof(ao_t)); /* Build the file name */ const char* ao_file_name = "/ao.txt"; strncpy (ao->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao->file_name, ao_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_file_name)); if (ao->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(ao); return NULL; } /* If the file exists, read it */ FILE* f = fopen(ao->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(ao); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_ao_shell = 0; uint64_t size_ao_normalization = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_ao_shell") == 0) { rc = fscanf(f, "%u", &(ao->rank_ao_shell)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } if (ao->rank_ao_shell != 0) size_ao_shell = 1UL; for (uint32_t i=0; irank_ao_shell; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_shell") != 0) || (j!=i)) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao->dims_ao_shell[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } size_ao_shell *= ao->dims_ao_shell[i]; } } else if (strcmp(buffer, "rank_ao_normalization") == 0) { rc = fscanf(f, "%u", &(ao->rank_ao_normalization)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } if (ao->rank_ao_normalization != 0) size_ao_normalization = 1UL; for (uint32_t i=0; irank_ao_normalization; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_normalization") != 0) || (j!=i)) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao->dims_ao_normalization[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } size_ao_normalization *= ao->dims_ao_normalization[i]; } } else if (strcmp(buffer, "ao_shell") == 0) { /* Allocate arrays */ ao->ao_shell = CALLOC(size_ao_shell, int64_t); if (ao->ao_shell == NULL) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } for (uint64_t i=0 ; iao_shell[i])); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } } } else if (strcmp(buffer, "ao_normalization") == 0) { /* Allocate arrays */ ao->ao_normalization = CALLOC(size_ao_normalization, double); if (ao->ao_normalization == NULL) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } for (uint64_t i=0 ; iao_normalization[i])); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } } } else if (strcmp(buffer, "ao_cartesian_isSet") == 0) { unsigned int ao_cartesian_isSet; /* additional parameter ao_cartesian_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(ao_cartesian_isSet)); ao->ao_cartesian_isSet = (bool) ao_cartesian_isSet; if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } if (ao->ao_cartesian_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "ao_cartesian") != 0)) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(ao->ao_cartesian)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } } } else if (strcmp(buffer, "ao_num_isSet") == 0) { unsigned int ao_num_isSet; /* additional parameter ao_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(ao_num_isSet)); ao->ao_num_isSet = (bool) ao_num_isSet; if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } if (ao->ao_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "ao_num") != 0)) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(ao->ao_num)); if (rc != 1) { trexio_text_free_read_ao(buffer, f, file, ao); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->ao = ao; return ao; } ao_1e_int_t* trexio_text_read_ao_1e_int (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->ao_1e_int != NULL) { return file->ao_1e_int; } /* Allocate the data structure */ ao_1e_int_t* ao_1e_int = MALLOC(ao_1e_int_t); if (ao_1e_int == NULL) return NULL; memset(ao_1e_int,0,sizeof(ao_1e_int_t)); /* Build the file name */ const char* ao_1e_int_file_name = "/ao_1e_int.txt"; strncpy (ao_1e_int->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao_1e_int->file_name, ao_1e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_1e_int_file_name)); if (ao_1e_int->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(ao_1e_int); return NULL; } /* If the file exists, read it */ FILE* f = fopen(ao_1e_int->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(ao_1e_int); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_ao_1e_int_overlap = 0; uint64_t size_ao_1e_int_kinetic = 0; uint64_t size_ao_1e_int_potential_n_e = 0; uint64_t size_ao_1e_int_ecp = 0; uint64_t size_ao_1e_int_core_hamiltonian = 0; uint64_t size_ao_1e_int_overlap_im = 0; uint64_t size_ao_1e_int_kinetic_im = 0; uint64_t size_ao_1e_int_potential_n_e_im = 0; uint64_t size_ao_1e_int_ecp_im = 0; uint64_t size_ao_1e_int_core_hamiltonian_im = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_ao_1e_int_overlap") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_overlap)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_overlap != 0) size_ao_1e_int_overlap = 1UL; for (uint32_t i=0; irank_ao_1e_int_overlap; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_overlap") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_overlap[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_overlap *= ao_1e_int->dims_ao_1e_int_overlap[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_kinetic") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_kinetic)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_kinetic != 0) size_ao_1e_int_kinetic = 1UL; for (uint32_t i=0; irank_ao_1e_int_kinetic; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_kinetic") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_kinetic[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_kinetic *= ao_1e_int->dims_ao_1e_int_kinetic[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_potential_n_e") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_potential_n_e)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_potential_n_e != 0) size_ao_1e_int_potential_n_e = 1UL; for (uint32_t i=0; irank_ao_1e_int_potential_n_e; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_potential_n_e") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_potential_n_e[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_potential_n_e *= ao_1e_int->dims_ao_1e_int_potential_n_e[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_ecp") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_ecp)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_ecp != 0) size_ao_1e_int_ecp = 1UL; for (uint32_t i=0; irank_ao_1e_int_ecp; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_ecp") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_ecp[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_ecp *= ao_1e_int->dims_ao_1e_int_ecp[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_core_hamiltonian") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_core_hamiltonian)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_core_hamiltonian != 0) size_ao_1e_int_core_hamiltonian = 1UL; for (uint32_t i=0; irank_ao_1e_int_core_hamiltonian; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_core_hamiltonian") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_core_hamiltonian[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_core_hamiltonian *= ao_1e_int->dims_ao_1e_int_core_hamiltonian[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_overlap_im") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_overlap_im)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_overlap_im != 0) size_ao_1e_int_overlap_im = 1UL; for (uint32_t i=0; irank_ao_1e_int_overlap_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_overlap_im") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_overlap_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_overlap_im *= ao_1e_int->dims_ao_1e_int_overlap_im[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_kinetic_im") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_kinetic_im)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_kinetic_im != 0) size_ao_1e_int_kinetic_im = 1UL; for (uint32_t i=0; irank_ao_1e_int_kinetic_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_kinetic_im") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_kinetic_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_kinetic_im *= ao_1e_int->dims_ao_1e_int_kinetic_im[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_potential_n_e_im") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_potential_n_e_im)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_potential_n_e_im != 0) size_ao_1e_int_potential_n_e_im = 1UL; for (uint32_t i=0; irank_ao_1e_int_potential_n_e_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_potential_n_e_im") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_potential_n_e_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_potential_n_e_im *= ao_1e_int->dims_ao_1e_int_potential_n_e_im[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_ecp_im") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_ecp_im)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_ecp_im != 0) size_ao_1e_int_ecp_im = 1UL; for (uint32_t i=0; irank_ao_1e_int_ecp_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_ecp_im") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_ecp_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_ecp_im *= ao_1e_int->dims_ao_1e_int_ecp_im[i]; } } else if (strcmp(buffer, "rank_ao_1e_int_core_hamiltonian_im") == 0) { rc = fscanf(f, "%u", &(ao_1e_int->rank_ao_1e_int_core_hamiltonian_im)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } if (ao_1e_int->rank_ao_1e_int_core_hamiltonian_im != 0) size_ao_1e_int_core_hamiltonian_im = 1UL; for (uint32_t i=0; irank_ao_1e_int_core_hamiltonian_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_ao_1e_int_core_hamiltonian_im") != 0) || (j!=i)) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(ao_1e_int->dims_ao_1e_int_core_hamiltonian_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } size_ao_1e_int_core_hamiltonian_im *= ao_1e_int->dims_ao_1e_int_core_hamiltonian_im[i]; } } else if (strcmp(buffer, "ao_1e_int_overlap") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_overlap = CALLOC(size_ao_1e_int_overlap, double); if (ao_1e_int->ao_1e_int_overlap == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_overlap[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_kinetic") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_kinetic = CALLOC(size_ao_1e_int_kinetic, double); if (ao_1e_int->ao_1e_int_kinetic == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_kinetic[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_potential_n_e") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_potential_n_e = CALLOC(size_ao_1e_int_potential_n_e, double); if (ao_1e_int->ao_1e_int_potential_n_e == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_potential_n_e[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_ecp") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_ecp = CALLOC(size_ao_1e_int_ecp, double); if (ao_1e_int->ao_1e_int_ecp == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_ecp[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_core_hamiltonian") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_core_hamiltonian = CALLOC(size_ao_1e_int_core_hamiltonian, double); if (ao_1e_int->ao_1e_int_core_hamiltonian == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_core_hamiltonian[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_overlap_im") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_overlap_im = CALLOC(size_ao_1e_int_overlap_im, double); if (ao_1e_int->ao_1e_int_overlap_im == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_overlap_im[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_kinetic_im") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_kinetic_im = CALLOC(size_ao_1e_int_kinetic_im, double); if (ao_1e_int->ao_1e_int_kinetic_im == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_kinetic_im[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_potential_n_e_im") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_potential_n_e_im = CALLOC(size_ao_1e_int_potential_n_e_im, double); if (ao_1e_int->ao_1e_int_potential_n_e_im == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_potential_n_e_im[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_ecp_im") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_ecp_im = CALLOC(size_ao_1e_int_ecp_im, double); if (ao_1e_int->ao_1e_int_ecp_im == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_ecp_im[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else if (strcmp(buffer, "ao_1e_int_core_hamiltonian_im") == 0) { /* Allocate arrays */ ao_1e_int->ao_1e_int_core_hamiltonian_im = CALLOC(size_ao_1e_int_core_hamiltonian_im, double); if (ao_1e_int->ao_1e_int_core_hamiltonian_im == NULL) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } for (uint64_t i=0 ; iao_1e_int_core_hamiltonian_im[i])); if (rc != 1) { trexio_text_free_read_ao_1e_int(buffer, f, file, ao_1e_int); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->ao_1e_int = ao_1e_int; return ao_1e_int; } ao_2e_int_t* trexio_text_read_ao_2e_int (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->ao_2e_int != NULL) { return file->ao_2e_int; } /* Allocate the data structure */ ao_2e_int_t* ao_2e_int = MALLOC(ao_2e_int_t); if (ao_2e_int == NULL) return NULL; memset(ao_2e_int,0,sizeof(ao_2e_int_t)); /* Build the file name */ const char* ao_2e_int_file_name = "/ao_2e_int.txt"; strncpy (ao_2e_int->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (ao_2e_int->file_name, ao_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_file_name)); if (ao_2e_int->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(ao_2e_int); return NULL; } /* If the file exists, read it */ FILE* f = fopen(ao_2e_int->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(ao_2e_int); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->ao_2e_int = ao_2e_int; return ao_2e_int; } mo_t* trexio_text_read_mo (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->mo != NULL) { return file->mo; } /* Allocate the data structure */ mo_t* mo = MALLOC(mo_t); if (mo == NULL) return NULL; memset(mo,0,sizeof(mo_t)); /* Build the file name */ const char* mo_file_name = "/mo.txt"; strncpy (mo->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo->file_name, mo_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_file_name)); if (mo->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(mo); return NULL; } /* If the file exists, read it */ FILE* f = fopen(mo->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(mo); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_mo_coefficient = 0; uint64_t size_mo_coefficient_im = 0; uint64_t size_mo_occupation = 0; uint64_t size_mo_energy = 0; uint64_t size_mo_spin = 0; uint64_t size_mo_class = 0; uint64_t size_mo_symmetry = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_mo_coefficient") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_coefficient)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_coefficient != 0) size_mo_coefficient = 1UL; for (uint32_t i=0; irank_mo_coefficient; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_coefficient") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_coefficient[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_coefficient *= mo->dims_mo_coefficient[i]; } } else if (strcmp(buffer, "rank_mo_coefficient_im") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_coefficient_im)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_coefficient_im != 0) size_mo_coefficient_im = 1UL; for (uint32_t i=0; irank_mo_coefficient_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_coefficient_im") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_coefficient_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_coefficient_im *= mo->dims_mo_coefficient_im[i]; } } else if (strcmp(buffer, "rank_mo_occupation") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_occupation)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_occupation != 0) size_mo_occupation = 1UL; for (uint32_t i=0; irank_mo_occupation; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_occupation") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_occupation[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_occupation *= mo->dims_mo_occupation[i]; } } else if (strcmp(buffer, "rank_mo_energy") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_energy)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_energy != 0) size_mo_energy = 1UL; for (uint32_t i=0; irank_mo_energy; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_energy") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_energy[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_energy *= mo->dims_mo_energy[i]; } } else if (strcmp(buffer, "rank_mo_spin") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_spin)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_spin != 0) size_mo_spin = 1UL; for (uint32_t i=0; irank_mo_spin; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_spin") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_spin[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_spin *= mo->dims_mo_spin[i]; } } else if (strcmp(buffer, "rank_mo_class") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_class)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_class != 0) size_mo_class = 1UL; for (uint32_t i=0; irank_mo_class; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_class") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_class[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_class *= mo->dims_mo_class[i]; } } else if (strcmp(buffer, "rank_mo_symmetry") == 0) { rc = fscanf(f, "%u", &(mo->rank_mo_symmetry)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->rank_mo_symmetry != 0) size_mo_symmetry = 1UL; for (uint32_t i=0; irank_mo_symmetry; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_symmetry") != 0) || (j!=i)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo->dims_mo_symmetry[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_mo_symmetry *= mo->dims_mo_symmetry[i]; } } else if (strcmp(buffer, "mo_coefficient") == 0) { /* Allocate arrays */ mo->mo_coefficient = CALLOC(size_mo_coefficient, double); if (mo->mo_coefficient == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } for (uint64_t i=0 ; imo_coefficient[i])); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "mo_coefficient_im") == 0) { /* Allocate arrays */ mo->mo_coefficient_im = CALLOC(size_mo_coefficient_im, double); if (mo->mo_coefficient_im == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } for (uint64_t i=0 ; imo_coefficient_im[i])); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "mo_occupation") == 0) { /* Allocate arrays */ mo->mo_occupation = CALLOC(size_mo_occupation, double); if (mo->mo_occupation == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } for (uint64_t i=0 ; imo_occupation[i])); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "mo_energy") == 0) { /* Allocate arrays */ mo->mo_energy = CALLOC(size_mo_energy, double); if (mo->mo_energy == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } for (uint64_t i=0 ; imo_energy[i])); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "mo_spin") == 0) { /* Allocate arrays */ mo->mo_spin = CALLOC(size_mo_spin, int64_t); if (mo->mo_spin == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } for (uint64_t i=0 ; imo_spin[i])); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "mo_class") == 0) { if (size_mo_class != 0) { /* Allocate arrays */ mo->mo_class = CALLOC(size_mo_class, char*); if (mo->mo_class == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_mo_class; tmp_mo_class = CALLOC(size_mo_class*32, char); for (uint64_t i=0 ; imo_class[i] = tmp_mo_class; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_t tmp_mo_class_len = strlen(buffer); strncpy(tmp_mo_class, buffer, 32); tmp_mo_class += tmp_mo_class_len + 1; } } } else if (strcmp(buffer, "mo_symmetry") == 0) { if (size_mo_symmetry != 0) { /* Allocate arrays */ mo->mo_symmetry = CALLOC(size_mo_symmetry, char*); if (mo->mo_symmetry == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_mo_symmetry; tmp_mo_symmetry = CALLOC(size_mo_symmetry*32, char); for (uint64_t i=0 ; imo_symmetry[i] = tmp_mo_symmetry; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } size_t tmp_mo_symmetry_len = strlen(buffer); strncpy(tmp_mo_symmetry, buffer, 32); tmp_mo_symmetry += tmp_mo_symmetry_len + 1; } } } else if (strcmp(buffer, "mo_num_isSet") == 0) { unsigned int mo_num_isSet; /* additional parameter mo_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(mo_num_isSet)); mo->mo_num_isSet = (bool) mo_num_isSet; if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->mo_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "mo_num") != 0)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(mo->mo_num)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } } } else if (strcmp(buffer, "len_mo_type") == 0) { rc = fscanf(f, "%" SCNu64 "", &(mo->len_mo_type)); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "mo_type") != 0)) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } if (mo->len_mo_type != 0) { mo->mo_type = CALLOC(mo->len_mo_type, char); if (mo->mo_type == NULL) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_mo(buffer, f, file, mo); return NULL; } /* Safer string conversion to avoid buffer overflow in fscanf */ strncpy(mo->mo_type, buffer, mo->len_mo_type); } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->mo = mo; return mo; } mo_1e_int_t* trexio_text_read_mo_1e_int (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->mo_1e_int != NULL) { return file->mo_1e_int; } /* Allocate the data structure */ mo_1e_int_t* mo_1e_int = MALLOC(mo_1e_int_t); if (mo_1e_int == NULL) return NULL; memset(mo_1e_int,0,sizeof(mo_1e_int_t)); /* Build the file name */ const char* mo_1e_int_file_name = "/mo_1e_int.txt"; strncpy (mo_1e_int->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo_1e_int->file_name, mo_1e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_1e_int_file_name)); if (mo_1e_int->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(mo_1e_int); return NULL; } /* If the file exists, read it */ FILE* f = fopen(mo_1e_int->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(mo_1e_int); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_mo_1e_int_overlap = 0; uint64_t size_mo_1e_int_kinetic = 0; uint64_t size_mo_1e_int_potential_n_e = 0; uint64_t size_mo_1e_int_ecp = 0; uint64_t size_mo_1e_int_core_hamiltonian = 0; uint64_t size_mo_1e_int_overlap_im = 0; uint64_t size_mo_1e_int_kinetic_im = 0; uint64_t size_mo_1e_int_potential_n_e_im = 0; uint64_t size_mo_1e_int_ecp_im = 0; uint64_t size_mo_1e_int_core_hamiltonian_im = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_mo_1e_int_overlap") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_overlap)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_overlap != 0) size_mo_1e_int_overlap = 1UL; for (uint32_t i=0; irank_mo_1e_int_overlap; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_overlap") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_overlap[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_overlap *= mo_1e_int->dims_mo_1e_int_overlap[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_kinetic") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_kinetic)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_kinetic != 0) size_mo_1e_int_kinetic = 1UL; for (uint32_t i=0; irank_mo_1e_int_kinetic; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_kinetic") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_kinetic[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_kinetic *= mo_1e_int->dims_mo_1e_int_kinetic[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_potential_n_e") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_potential_n_e)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_potential_n_e != 0) size_mo_1e_int_potential_n_e = 1UL; for (uint32_t i=0; irank_mo_1e_int_potential_n_e; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_potential_n_e") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_potential_n_e[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_potential_n_e *= mo_1e_int->dims_mo_1e_int_potential_n_e[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_ecp") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_ecp)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_ecp != 0) size_mo_1e_int_ecp = 1UL; for (uint32_t i=0; irank_mo_1e_int_ecp; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_ecp") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_ecp[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_ecp *= mo_1e_int->dims_mo_1e_int_ecp[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_core_hamiltonian") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_core_hamiltonian)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_core_hamiltonian != 0) size_mo_1e_int_core_hamiltonian = 1UL; for (uint32_t i=0; irank_mo_1e_int_core_hamiltonian; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_core_hamiltonian") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_core_hamiltonian[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_core_hamiltonian *= mo_1e_int->dims_mo_1e_int_core_hamiltonian[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_overlap_im") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_overlap_im)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_overlap_im != 0) size_mo_1e_int_overlap_im = 1UL; for (uint32_t i=0; irank_mo_1e_int_overlap_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_overlap_im") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_overlap_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_overlap_im *= mo_1e_int->dims_mo_1e_int_overlap_im[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_kinetic_im") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_kinetic_im)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_kinetic_im != 0) size_mo_1e_int_kinetic_im = 1UL; for (uint32_t i=0; irank_mo_1e_int_kinetic_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_kinetic_im") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_kinetic_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_kinetic_im *= mo_1e_int->dims_mo_1e_int_kinetic_im[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_potential_n_e_im") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_potential_n_e_im)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_potential_n_e_im != 0) size_mo_1e_int_potential_n_e_im = 1UL; for (uint32_t i=0; irank_mo_1e_int_potential_n_e_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_potential_n_e_im") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_potential_n_e_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_potential_n_e_im *= mo_1e_int->dims_mo_1e_int_potential_n_e_im[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_ecp_im") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_ecp_im)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_ecp_im != 0) size_mo_1e_int_ecp_im = 1UL; for (uint32_t i=0; irank_mo_1e_int_ecp_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_ecp_im") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_ecp_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_ecp_im *= mo_1e_int->dims_mo_1e_int_ecp_im[i]; } } else if (strcmp(buffer, "rank_mo_1e_int_core_hamiltonian_im") == 0) { rc = fscanf(f, "%u", &(mo_1e_int->rank_mo_1e_int_core_hamiltonian_im)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } if (mo_1e_int->rank_mo_1e_int_core_hamiltonian_im != 0) size_mo_1e_int_core_hamiltonian_im = 1UL; for (uint32_t i=0; irank_mo_1e_int_core_hamiltonian_im; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_mo_1e_int_core_hamiltonian_im") != 0) || (j!=i)) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(mo_1e_int->dims_mo_1e_int_core_hamiltonian_im[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } size_mo_1e_int_core_hamiltonian_im *= mo_1e_int->dims_mo_1e_int_core_hamiltonian_im[i]; } } else if (strcmp(buffer, "mo_1e_int_overlap") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_overlap = CALLOC(size_mo_1e_int_overlap, double); if (mo_1e_int->mo_1e_int_overlap == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_overlap[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_kinetic") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_kinetic = CALLOC(size_mo_1e_int_kinetic, double); if (mo_1e_int->mo_1e_int_kinetic == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_kinetic[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_potential_n_e") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_potential_n_e = CALLOC(size_mo_1e_int_potential_n_e, double); if (mo_1e_int->mo_1e_int_potential_n_e == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_potential_n_e[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_ecp") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_ecp = CALLOC(size_mo_1e_int_ecp, double); if (mo_1e_int->mo_1e_int_ecp == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_ecp[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_core_hamiltonian") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_core_hamiltonian = CALLOC(size_mo_1e_int_core_hamiltonian, double); if (mo_1e_int->mo_1e_int_core_hamiltonian == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_core_hamiltonian[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_overlap_im") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_overlap_im = CALLOC(size_mo_1e_int_overlap_im, double); if (mo_1e_int->mo_1e_int_overlap_im == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_overlap_im[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_kinetic_im") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_kinetic_im = CALLOC(size_mo_1e_int_kinetic_im, double); if (mo_1e_int->mo_1e_int_kinetic_im == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_kinetic_im[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_potential_n_e_im") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_potential_n_e_im = CALLOC(size_mo_1e_int_potential_n_e_im, double); if (mo_1e_int->mo_1e_int_potential_n_e_im == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_potential_n_e_im[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_ecp_im") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_ecp_im = CALLOC(size_mo_1e_int_ecp_im, double); if (mo_1e_int->mo_1e_int_ecp_im == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_ecp_im[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else if (strcmp(buffer, "mo_1e_int_core_hamiltonian_im") == 0) { /* Allocate arrays */ mo_1e_int->mo_1e_int_core_hamiltonian_im = CALLOC(size_mo_1e_int_core_hamiltonian_im, double); if (mo_1e_int->mo_1e_int_core_hamiltonian_im == NULL) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } for (uint64_t i=0 ; imo_1e_int_core_hamiltonian_im[i])); if (rc != 1) { trexio_text_free_read_mo_1e_int(buffer, f, file, mo_1e_int); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->mo_1e_int = mo_1e_int; return mo_1e_int; } mo_2e_int_t* trexio_text_read_mo_2e_int (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->mo_2e_int != NULL) { return file->mo_2e_int; } /* Allocate the data structure */ mo_2e_int_t* mo_2e_int = MALLOC(mo_2e_int_t); if (mo_2e_int == NULL) return NULL; memset(mo_2e_int,0,sizeof(mo_2e_int_t)); /* Build the file name */ const char* mo_2e_int_file_name = "/mo_2e_int.txt"; strncpy (mo_2e_int->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (mo_2e_int->file_name, mo_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_file_name)); if (mo_2e_int->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(mo_2e_int); return NULL; } /* If the file exists, read it */ FILE* f = fopen(mo_2e_int->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(mo_2e_int); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->mo_2e_int = mo_2e_int; return mo_2e_int; } determinant_t* trexio_text_read_determinant (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->determinant != NULL) { return file->determinant; } /* Allocate the data structure */ determinant_t* determinant = MALLOC(determinant_t); if (determinant == NULL) return NULL; memset(determinant,0,sizeof(determinant_t)); /* Build the file name */ const char* determinant_file_name = "/determinant.txt"; strncpy (determinant->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (determinant->file_name, determinant_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_file_name)); if (determinant->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(determinant); return NULL; } /* If the file exists, read it */ FILE* f = fopen(determinant->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(determinant); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "determinant_num_isSet") == 0) { unsigned int determinant_num_isSet; /* additional parameter determinant_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(determinant_num_isSet)); determinant->determinant_num_isSet = (bool) determinant_num_isSet; if (rc != 1) { trexio_text_free_read_determinant(buffer, f, file, determinant); return NULL; } if (determinant->determinant_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "determinant_num") != 0)) { trexio_text_free_read_determinant(buffer, f, file, determinant); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(determinant->determinant_num)); if (rc != 1) { trexio_text_free_read_determinant(buffer, f, file, determinant); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->determinant = determinant; return determinant; } csf_t* trexio_text_read_csf (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->csf != NULL) { return file->csf; } /* Allocate the data structure */ csf_t* csf = MALLOC(csf_t); if (csf == NULL) return NULL; memset(csf,0,sizeof(csf_t)); /* Build the file name */ const char* csf_file_name = "/csf.txt"; strncpy (csf->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (csf->file_name, csf_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_file_name)); if (csf->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(csf); return NULL; } /* If the file exists, read it */ FILE* f = fopen(csf->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(csf); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "csf_num_isSet") == 0) { unsigned int csf_num_isSet; /* additional parameter csf_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(csf_num_isSet)); csf->csf_num_isSet = (bool) csf_num_isSet; if (rc != 1) { trexio_text_free_read_csf(buffer, f, file, csf); return NULL; } if (csf->csf_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "csf_num") != 0)) { trexio_text_free_read_csf(buffer, f, file, csf); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(csf->csf_num)); if (rc != 1) { trexio_text_free_read_csf(buffer, f, file, csf); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->csf = csf; return csf; } state_t* trexio_text_read_state (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->state != NULL) { return file->state; } /* Allocate the data structure */ state_t* state = MALLOC(state_t); if (state == NULL) return NULL; memset(state,0,sizeof(state_t)); /* Build the file name */ const char* state_file_name = "/state.txt"; strncpy (state->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (state->file_name, state_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(state_file_name)); if (state->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(state); return NULL; } /* If the file exists, read it */ FILE* f = fopen(state->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(state); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_state_label = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_state_label") == 0) { rc = fscanf(f, "%u", &(state->rank_state_label)); if (rc != 1) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } if (state->rank_state_label != 0) size_state_label = 1UL; for (uint32_t i=0; irank_state_label; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_state_label") != 0) || (j!=i)) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(state->dims_state_label[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } size_state_label *= state->dims_state_label[i]; } } else if (strcmp(buffer, "state_label") == 0) { if (size_state_label != 0) { /* Allocate arrays */ state->state_label = CALLOC(size_state_label, char*); if (state->state_label == NULL) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32. */ char* tmp_state_label; tmp_state_label = CALLOC(size_state_label*32, char); for (uint64_t i=0 ; istate_label[i] = tmp_state_label; /* conventional fcanf with "%s" only return the string before the first space character * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]" */ rc = fscanf(f, " %1023[^\n]", buffer); if (rc != 1) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } size_t tmp_state_label_len = strlen(buffer); strncpy(tmp_state_label, buffer, 32); tmp_state_label += tmp_state_label_len + 1; } } } else if (strcmp(buffer, "state_num_isSet") == 0) { unsigned int state_num_isSet; /* additional parameter state_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(state_num_isSet)); state->state_num_isSet = (bool) state_num_isSet; if (rc != 1) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } if (state->state_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "state_num") != 0)) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(state->state_num)); if (rc != 1) { trexio_text_free_read_state(buffer, f, file, state); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->state = state; return state; } rdm_t* trexio_text_read_rdm (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->rdm != NULL) { return file->rdm; } /* Allocate the data structure */ rdm_t* rdm = MALLOC(rdm_t); if (rdm == NULL) return NULL; memset(rdm,0,sizeof(rdm_t)); /* Build the file name */ const char* rdm_file_name = "/rdm.txt"; strncpy (rdm->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (rdm->file_name, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); if (rdm->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(rdm); return NULL; } /* If the file exists, read it */ FILE* f = fopen(rdm->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(rdm); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_rdm_1e = 0; uint64_t size_rdm_1e_up = 0; uint64_t size_rdm_1e_dn = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_rdm_1e") == 0) { rc = fscanf(f, "%u", &(rdm->rank_rdm_1e)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } if (rdm->rank_rdm_1e != 0) size_rdm_1e = 1UL; for (uint32_t i=0; irank_rdm_1e; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_rdm_1e") != 0) || (j!=i)) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(rdm->dims_rdm_1e[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } size_rdm_1e *= rdm->dims_rdm_1e[i]; } } else if (strcmp(buffer, "rank_rdm_1e_up") == 0) { rc = fscanf(f, "%u", &(rdm->rank_rdm_1e_up)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } if (rdm->rank_rdm_1e_up != 0) size_rdm_1e_up = 1UL; for (uint32_t i=0; irank_rdm_1e_up; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_rdm_1e_up") != 0) || (j!=i)) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(rdm->dims_rdm_1e_up[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } size_rdm_1e_up *= rdm->dims_rdm_1e_up[i]; } } else if (strcmp(buffer, "rank_rdm_1e_dn") == 0) { rc = fscanf(f, "%u", &(rdm->rank_rdm_1e_dn)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } if (rdm->rank_rdm_1e_dn != 0) size_rdm_1e_dn = 1UL; for (uint32_t i=0; irank_rdm_1e_dn; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_rdm_1e_dn") != 0) || (j!=i)) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(rdm->dims_rdm_1e_dn[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } size_rdm_1e_dn *= rdm->dims_rdm_1e_dn[i]; } } else if (strcmp(buffer, "rdm_1e") == 0) { /* Allocate arrays */ rdm->rdm_1e = CALLOC(size_rdm_1e, double); if (rdm->rdm_1e == NULL) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } for (uint64_t i=0 ; irdm_1e[i])); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } } } else if (strcmp(buffer, "rdm_1e_up") == 0) { /* Allocate arrays */ rdm->rdm_1e_up = CALLOC(size_rdm_1e_up, double); if (rdm->rdm_1e_up == NULL) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } for (uint64_t i=0 ; irdm_1e_up[i])); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } } } else if (strcmp(buffer, "rdm_1e_dn") == 0) { /* Allocate arrays */ rdm->rdm_1e_dn = CALLOC(size_rdm_1e_dn, double); if (rdm->rdm_1e_dn == NULL) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } for (uint64_t i=0 ; irdm_1e_dn[i])); if (rc != 1) { trexio_text_free_read_rdm(buffer, f, file, rdm); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->rdm = rdm; return rdm; } cell_t* trexio_text_read_cell (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->cell != NULL) { return file->cell; } /* Allocate the data structure */ cell_t* cell = MALLOC(cell_t); if (cell == NULL) return NULL; memset(cell,0,sizeof(cell_t)); /* Build the file name */ const char* cell_file_name = "/cell.txt"; strncpy (cell->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (cell->file_name, cell_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(cell_file_name)); if (cell->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(cell); return NULL; } /* If the file exists, read it */ FILE* f = fopen(cell->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(cell); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_cell_a = 0; uint64_t size_cell_b = 0; uint64_t size_cell_c = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_cell_a") == 0) { rc = fscanf(f, "%u", &(cell->rank_cell_a)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } if (cell->rank_cell_a != 0) size_cell_a = 1UL; for (uint32_t i=0; irank_cell_a; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_cell_a") != 0) || (j!=i)) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(cell->dims_cell_a[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } size_cell_a *= cell->dims_cell_a[i]; } } else if (strcmp(buffer, "rank_cell_b") == 0) { rc = fscanf(f, "%u", &(cell->rank_cell_b)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } if (cell->rank_cell_b != 0) size_cell_b = 1UL; for (uint32_t i=0; irank_cell_b; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_cell_b") != 0) || (j!=i)) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(cell->dims_cell_b[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } size_cell_b *= cell->dims_cell_b[i]; } } else if (strcmp(buffer, "rank_cell_c") == 0) { rc = fscanf(f, "%u", &(cell->rank_cell_c)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } if (cell->rank_cell_c != 0) size_cell_c = 1UL; for (uint32_t i=0; irank_cell_c; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_cell_c") != 0) || (j!=i)) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(cell->dims_cell_c[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } size_cell_c *= cell->dims_cell_c[i]; } } else if (strcmp(buffer, "cell_a") == 0) { /* Allocate arrays */ cell->cell_a = CALLOC(size_cell_a, double); if (cell->cell_a == NULL) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } for (uint64_t i=0 ; icell_a[i])); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } } } else if (strcmp(buffer, "cell_b") == 0) { /* Allocate arrays */ cell->cell_b = CALLOC(size_cell_b, double); if (cell->cell_b == NULL) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } for (uint64_t i=0 ; icell_b[i])); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } } } else if (strcmp(buffer, "cell_c") == 0) { /* Allocate arrays */ cell->cell_c = CALLOC(size_cell_c, double); if (cell->cell_c == NULL) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } for (uint64_t i=0 ; icell_c[i])); if (rc != 1) { trexio_text_free_read_cell(buffer, f, file, cell); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->cell = cell; return cell; } pbc_t* trexio_text_read_pbc (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->pbc != NULL) { return file->pbc; } /* Allocate the data structure */ pbc_t* pbc = MALLOC(pbc_t); if (pbc == NULL) return NULL; memset(pbc,0,sizeof(pbc_t)); /* Build the file name */ const char* pbc_file_name = "/pbc.txt"; strncpy (pbc->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (pbc->file_name, pbc_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(pbc_file_name)); if (pbc->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(pbc); return NULL; } /* If the file exists, read it */ FILE* f = fopen(pbc->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(pbc); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_pbc_k_point = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_pbc_k_point") == 0) { rc = fscanf(f, "%u", &(pbc->rank_pbc_k_point)); if (rc != 1) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } if (pbc->rank_pbc_k_point != 0) size_pbc_k_point = 1UL; for (uint32_t i=0; irank_pbc_k_point; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_pbc_k_point") != 0) || (j!=i)) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(pbc->dims_pbc_k_point[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } size_pbc_k_point *= pbc->dims_pbc_k_point[i]; } } else if (strcmp(buffer, "pbc_k_point") == 0) { /* Allocate arrays */ pbc->pbc_k_point = CALLOC(size_pbc_k_point, double); if (pbc->pbc_k_point == NULL) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } for (uint64_t i=0 ; ipbc_k_point[i])); if (rc != 1) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } } } else if (strcmp(buffer, "pbc_periodic_isSet") == 0) { unsigned int pbc_periodic_isSet; /* additional parameter pbc_periodic_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(pbc_periodic_isSet)); pbc->pbc_periodic_isSet = (bool) pbc_periodic_isSet; if (rc != 1) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } if (pbc->pbc_periodic_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "pbc_periodic") != 0)) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(pbc->pbc_periodic)); if (rc != 1) { trexio_text_free_read_pbc(buffer, f, file, pbc); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->pbc = pbc; return pbc; } qmc_t* trexio_text_read_qmc (trexio_text_t* const file) { if (file == NULL) return NULL; /* If the data structure exists, return it */ if (file->qmc != NULL) { return file->qmc; } /* Allocate the data structure */ qmc_t* qmc = MALLOC(qmc_t); if (qmc == NULL) return NULL; memset(qmc,0,sizeof(qmc_t)); /* Build the file name */ const char* qmc_file_name = "/qmc.txt"; strncpy (qmc->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH); strncat (qmc->file_name, qmc_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(qmc_file_name)); if (qmc->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { FREE(qmc); return NULL; } /* If the file exists, read it */ FILE* f = fopen(qmc->file_name,"r"); if (f != NULL) { /* Find size of file to allocate the max size of the string buffer */ fseek(f, 0L, SEEK_END); size_t sz = ftell(f); fseek(f, 0L, SEEK_SET); sz = (sz < 1024) ? (1024) : (sz); char* buffer = CALLOC(sz, char); if (buffer == NULL) { fclose(f); FREE(qmc); return NULL; } int rc = 0; trexio_exit_code rc_free = TREXIO_FAILURE; /* workaround for the case of missing blocks in the file */ uint64_t size_qmc_point = 0; uint64_t size_qmc_psi = 0; uint64_t size_qmc_e_loc = 0; while(fscanf(f, "%1023s", buffer) != EOF) { if (strcmp(buffer, "EXIT") == 0) { break; } else if (strcmp(buffer, "rank_qmc_point") == 0) { rc = fscanf(f, "%u", &(qmc->rank_qmc_point)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } if (qmc->rank_qmc_point != 0) size_qmc_point = 1UL; for (uint32_t i=0; irank_qmc_point; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_qmc_point") != 0) || (j!=i)) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(qmc->dims_qmc_point[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } size_qmc_point *= qmc->dims_qmc_point[i]; } } else if (strcmp(buffer, "rank_qmc_psi") == 0) { rc = fscanf(f, "%u", &(qmc->rank_qmc_psi)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } if (qmc->rank_qmc_psi != 0) size_qmc_psi = 1UL; for (uint32_t i=0; irank_qmc_psi; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_qmc_psi") != 0) || (j!=i)) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(qmc->dims_qmc_psi[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } size_qmc_psi *= qmc->dims_qmc_psi[i]; } } else if (strcmp(buffer, "rank_qmc_e_loc") == 0) { rc = fscanf(f, "%u", &(qmc->rank_qmc_e_loc)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } if (qmc->rank_qmc_e_loc != 0) size_qmc_e_loc = 1UL; for (uint32_t i=0; irank_qmc_e_loc; ++i){ uint32_t j=0; rc = fscanf(f, "%1023s %u", buffer, &j); if ((rc != 2) || (strcmp(buffer, "dims_qmc_e_loc") != 0) || (j!=i)) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } rc = fscanf(f, "%" SCNu64 "\n", &(qmc->dims_qmc_e_loc[i])); assert(!(rc != 1)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } size_qmc_e_loc *= qmc->dims_qmc_e_loc[i]; } } else if (strcmp(buffer, "qmc_point") == 0) { /* Allocate arrays */ qmc->qmc_point = CALLOC(size_qmc_point, double); if (qmc->qmc_point == NULL) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } for (uint64_t i=0 ; iqmc_point[i])); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } } } else if (strcmp(buffer, "qmc_psi") == 0) { /* Allocate arrays */ qmc->qmc_psi = CALLOC(size_qmc_psi, double); if (qmc->qmc_psi == NULL) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } for (uint64_t i=0 ; iqmc_psi[i])); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } } } else if (strcmp(buffer, "qmc_e_loc") == 0) { /* Allocate arrays */ qmc->qmc_e_loc = CALLOC(size_qmc_e_loc, double); if (qmc->qmc_e_loc == NULL) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } for (uint64_t i=0 ; iqmc_e_loc[i])); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } } } else if (strcmp(buffer, "qmc_num_isSet") == 0) { unsigned int qmc_num_isSet; /* additional parameter qmc_num_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */ rc = fscanf(f, "%u", &(qmc_num_isSet)); qmc->qmc_num_isSet = (bool) qmc_num_isSet; if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } if (qmc->qmc_num_isSet == true) { rc = fscanf(f, "%1023s", buffer); if ((rc != 1) || (strcmp(buffer, "qmc_num") != 0)) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } rc = fscanf(f, "%" SCNd64 "", &(qmc->qmc_num)); if (rc != 1) { trexio_text_free_read_qmc(buffer, f, file, qmc); return NULL; } } } else { continue; } } FREE(buffer); fclose(f); f = NULL; } file->qmc = qmc; return qmc; } trexio_exit_code trexio_text_flush_metadata (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; metadata_t* metadata = file->metadata; if (metadata == NULL) return TREXIO_SUCCESS; if (metadata->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(metadata->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_metadata_code %u\n", metadata->rank_metadata_code); // workaround for the case of missing blocks in the file uint64_t size_metadata_code = 0; if (metadata->rank_metadata_code != 0) size_metadata_code = 1; for (unsigned int i=0; irank_metadata_code; ++i){ fprintf(f, "dims_metadata_code %u %" PRIu64 "\n", i, metadata->dims_metadata_code[i]); size_metadata_code *= metadata->dims_metadata_code[i]; } fprintf(f, "rank_metadata_author %u\n", metadata->rank_metadata_author); // workaround for the case of missing blocks in the file uint64_t size_metadata_author = 0; if (metadata->rank_metadata_author != 0) size_metadata_author = 1; for (unsigned int i=0; irank_metadata_author; ++i){ fprintf(f, "dims_metadata_author %u %" PRIu64 "\n", i, metadata->dims_metadata_author[i]); size_metadata_author *= metadata->dims_metadata_author[i]; } fprintf(f, "metadata_code_num_isSet %u \n", metadata->metadata_code_num_isSet); if (metadata->metadata_code_num_isSet == true) fprintf(f, "metadata_code_num %" PRId64 " \n", metadata->metadata_code_num); fprintf(f, "metadata_author_num_isSet %u \n", metadata->metadata_author_num_isSet); if (metadata->metadata_author_num_isSet == true) fprintf(f, "metadata_author_num %" PRId64 " \n", metadata->metadata_author_num); fprintf(f, "metadata_unsafe_isSet %u \n", metadata->metadata_unsafe_isSet); if (metadata->metadata_unsafe_isSet == true) fprintf(f, "metadata_unsafe %" PRId64 " \n", metadata->metadata_unsafe); fprintf(f, "len_metadata_package_version %" PRIu64 "\n", metadata->len_metadata_package_version); fprintf(f, "metadata_package_version\n"); if (metadata->len_metadata_package_version != 0) fprintf(f, "%s\n", metadata->metadata_package_version); fprintf(f, "len_metadata_description %" PRIu64 "\n", metadata->len_metadata_description); fprintf(f, "metadata_description\n"); if (metadata->len_metadata_description != 0) fprintf(f, "%s\n", metadata->metadata_description); /* Write arrays */ fprintf(f, "metadata_code\n"); for (uint64_t i=0 ; imetadata_code[i]); } fprintf(f, "metadata_author\n"); for (uint64_t i=0 ; imetadata_author[i]); } fclose(f); metadata->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_electron (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; electron_t* electron = file->electron; if (electron == NULL) return TREXIO_SUCCESS; if (electron->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(electron->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "electron_num_isSet %u \n", electron->electron_num_isSet); if (electron->electron_num_isSet == true) fprintf(f, "electron_num %" PRId64 " \n", electron->electron_num); fprintf(f, "electron_up_num_isSet %u \n", electron->electron_up_num_isSet); if (electron->electron_up_num_isSet == true) fprintf(f, "electron_up_num %" PRId64 " \n", electron->electron_up_num); fprintf(f, "electron_dn_num_isSet %u \n", electron->electron_dn_num_isSet); if (electron->electron_dn_num_isSet == true) fprintf(f, "electron_dn_num %" PRId64 " \n", electron->electron_dn_num); /* Write arrays */ fclose(f); electron->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_nucleus (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; nucleus_t* nucleus = file->nucleus; if (nucleus == NULL) return TREXIO_SUCCESS; if (nucleus->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(nucleus->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_nucleus_charge %u\n", nucleus->rank_nucleus_charge); // workaround for the case of missing blocks in the file uint64_t size_nucleus_charge = 0; if (nucleus->rank_nucleus_charge != 0) size_nucleus_charge = 1; for (unsigned int i=0; irank_nucleus_charge; ++i){ fprintf(f, "dims_nucleus_charge %u %" PRIu64 "\n", i, nucleus->dims_nucleus_charge[i]); size_nucleus_charge *= nucleus->dims_nucleus_charge[i]; } fprintf(f, "rank_nucleus_coord %u\n", nucleus->rank_nucleus_coord); // workaround for the case of missing blocks in the file uint64_t size_nucleus_coord = 0; if (nucleus->rank_nucleus_coord != 0) size_nucleus_coord = 1; for (unsigned int i=0; irank_nucleus_coord; ++i){ fprintf(f, "dims_nucleus_coord %u %" PRIu64 "\n", i, nucleus->dims_nucleus_coord[i]); size_nucleus_coord *= nucleus->dims_nucleus_coord[i]; } fprintf(f, "rank_nucleus_label %u\n", nucleus->rank_nucleus_label); // workaround for the case of missing blocks in the file uint64_t size_nucleus_label = 0; if (nucleus->rank_nucleus_label != 0) size_nucleus_label = 1; for (unsigned int i=0; irank_nucleus_label; ++i){ fprintf(f, "dims_nucleus_label %u %" PRIu64 "\n", i, nucleus->dims_nucleus_label[i]); size_nucleus_label *= nucleus->dims_nucleus_label[i]; } fprintf(f, "nucleus_num_isSet %u \n", nucleus->nucleus_num_isSet); if (nucleus->nucleus_num_isSet == true) fprintf(f, "nucleus_num %" PRId64 " \n", nucleus->nucleus_num); fprintf(f, "nucleus_repulsion_isSet %u \n", nucleus->nucleus_repulsion_isSet); if (nucleus->nucleus_repulsion_isSet == true) fprintf(f, "nucleus_repulsion %24.16e \n", nucleus->nucleus_repulsion); fprintf(f, "len_nucleus_point_group %" PRIu64 "\n", nucleus->len_nucleus_point_group); fprintf(f, "nucleus_point_group\n"); if (nucleus->len_nucleus_point_group != 0) fprintf(f, "%s\n", nucleus->nucleus_point_group); /* Write arrays */ fprintf(f, "nucleus_charge\n"); for (uint64_t i=0 ; inucleus_charge[i]); } fprintf(f, "nucleus_coord\n"); for (uint64_t i=0 ; inucleus_coord[i]); } fprintf(f, "nucleus_label\n"); for (uint64_t i=0 ; inucleus_label[i]); } fclose(f); nucleus->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_ecp (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; ecp_t* ecp = file->ecp; if (ecp == NULL) return TREXIO_SUCCESS; if (ecp->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(ecp->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_ecp_max_ang_mom_plus_1 %u\n", ecp->rank_ecp_max_ang_mom_plus_1); // workaround for the case of missing blocks in the file uint64_t size_ecp_max_ang_mom_plus_1 = 0; if (ecp->rank_ecp_max_ang_mom_plus_1 != 0) size_ecp_max_ang_mom_plus_1 = 1; for (unsigned int i=0; irank_ecp_max_ang_mom_plus_1; ++i){ fprintf(f, "dims_ecp_max_ang_mom_plus_1 %u %" PRIu64 "\n", i, ecp->dims_ecp_max_ang_mom_plus_1[i]); size_ecp_max_ang_mom_plus_1 *= ecp->dims_ecp_max_ang_mom_plus_1[i]; } fprintf(f, "rank_ecp_z_core %u\n", ecp->rank_ecp_z_core); // workaround for the case of missing blocks in the file uint64_t size_ecp_z_core = 0; if (ecp->rank_ecp_z_core != 0) size_ecp_z_core = 1; for (unsigned int i=0; irank_ecp_z_core; ++i){ fprintf(f, "dims_ecp_z_core %u %" PRIu64 "\n", i, ecp->dims_ecp_z_core[i]); size_ecp_z_core *= ecp->dims_ecp_z_core[i]; } fprintf(f, "rank_ecp_ang_mom %u\n", ecp->rank_ecp_ang_mom); // workaround for the case of missing blocks in the file uint64_t size_ecp_ang_mom = 0; if (ecp->rank_ecp_ang_mom != 0) size_ecp_ang_mom = 1; for (unsigned int i=0; irank_ecp_ang_mom; ++i){ fprintf(f, "dims_ecp_ang_mom %u %" PRIu64 "\n", i, ecp->dims_ecp_ang_mom[i]); size_ecp_ang_mom *= ecp->dims_ecp_ang_mom[i]; } fprintf(f, "rank_ecp_nucleus_index %u\n", ecp->rank_ecp_nucleus_index); // workaround for the case of missing blocks in the file uint64_t size_ecp_nucleus_index = 0; if (ecp->rank_ecp_nucleus_index != 0) size_ecp_nucleus_index = 1; for (unsigned int i=0; irank_ecp_nucleus_index; ++i){ fprintf(f, "dims_ecp_nucleus_index %u %" PRIu64 "\n", i, ecp->dims_ecp_nucleus_index[i]); size_ecp_nucleus_index *= ecp->dims_ecp_nucleus_index[i]; } fprintf(f, "rank_ecp_exponent %u\n", ecp->rank_ecp_exponent); // workaround for the case of missing blocks in the file uint64_t size_ecp_exponent = 0; if (ecp->rank_ecp_exponent != 0) size_ecp_exponent = 1; for (unsigned int i=0; irank_ecp_exponent; ++i){ fprintf(f, "dims_ecp_exponent %u %" PRIu64 "\n", i, ecp->dims_ecp_exponent[i]); size_ecp_exponent *= ecp->dims_ecp_exponent[i]; } fprintf(f, "rank_ecp_coefficient %u\n", ecp->rank_ecp_coefficient); // workaround for the case of missing blocks in the file uint64_t size_ecp_coefficient = 0; if (ecp->rank_ecp_coefficient != 0) size_ecp_coefficient = 1; for (unsigned int i=0; irank_ecp_coefficient; ++i){ fprintf(f, "dims_ecp_coefficient %u %" PRIu64 "\n", i, ecp->dims_ecp_coefficient[i]); size_ecp_coefficient *= ecp->dims_ecp_coefficient[i]; } fprintf(f, "rank_ecp_power %u\n", ecp->rank_ecp_power); // workaround for the case of missing blocks in the file uint64_t size_ecp_power = 0; if (ecp->rank_ecp_power != 0) size_ecp_power = 1; for (unsigned int i=0; irank_ecp_power; ++i){ fprintf(f, "dims_ecp_power %u %" PRIu64 "\n", i, ecp->dims_ecp_power[i]); size_ecp_power *= ecp->dims_ecp_power[i]; } fprintf(f, "ecp_num_isSet %u \n", ecp->ecp_num_isSet); if (ecp->ecp_num_isSet == true) fprintf(f, "ecp_num %" PRId64 " \n", ecp->ecp_num); /* Write arrays */ fprintf(f, "ecp_max_ang_mom_plus_1\n"); for (uint64_t i=0 ; iecp_max_ang_mom_plus_1[i]); } fprintf(f, "ecp_z_core\n"); for (uint64_t i=0 ; iecp_z_core[i]); } fprintf(f, "ecp_ang_mom\n"); for (uint64_t i=0 ; iecp_ang_mom[i]); } fprintf(f, "ecp_nucleus_index\n"); for (uint64_t i=0 ; iecp_nucleus_index[i]); } fprintf(f, "ecp_exponent\n"); for (uint64_t i=0 ; iecp_exponent[i]); } fprintf(f, "ecp_coefficient\n"); for (uint64_t i=0 ; iecp_coefficient[i]); } fprintf(f, "ecp_power\n"); for (uint64_t i=0 ; iecp_power[i]); } fclose(f); ecp->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_basis (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; basis_t* basis = file->basis; if (basis == NULL) return TREXIO_SUCCESS; if (basis->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(basis->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_basis_nucleus_index %u\n", basis->rank_basis_nucleus_index); // workaround for the case of missing blocks in the file uint64_t size_basis_nucleus_index = 0; if (basis->rank_basis_nucleus_index != 0) size_basis_nucleus_index = 1; for (unsigned int i=0; irank_basis_nucleus_index; ++i){ fprintf(f, "dims_basis_nucleus_index %u %" PRIu64 "\n", i, basis->dims_basis_nucleus_index[i]); size_basis_nucleus_index *= basis->dims_basis_nucleus_index[i]; } fprintf(f, "rank_basis_shell_ang_mom %u\n", basis->rank_basis_shell_ang_mom); // workaround for the case of missing blocks in the file uint64_t size_basis_shell_ang_mom = 0; if (basis->rank_basis_shell_ang_mom != 0) size_basis_shell_ang_mom = 1; for (unsigned int i=0; irank_basis_shell_ang_mom; ++i){ fprintf(f, "dims_basis_shell_ang_mom %u %" PRIu64 "\n", i, basis->dims_basis_shell_ang_mom[i]); size_basis_shell_ang_mom *= basis->dims_basis_shell_ang_mom[i]; } fprintf(f, "rank_basis_shell_factor %u\n", basis->rank_basis_shell_factor); // workaround for the case of missing blocks in the file uint64_t size_basis_shell_factor = 0; if (basis->rank_basis_shell_factor != 0) size_basis_shell_factor = 1; for (unsigned int i=0; irank_basis_shell_factor; ++i){ fprintf(f, "dims_basis_shell_factor %u %" PRIu64 "\n", i, basis->dims_basis_shell_factor[i]); size_basis_shell_factor *= basis->dims_basis_shell_factor[i]; } fprintf(f, "rank_basis_shell_index %u\n", basis->rank_basis_shell_index); // workaround for the case of missing blocks in the file uint64_t size_basis_shell_index = 0; if (basis->rank_basis_shell_index != 0) size_basis_shell_index = 1; for (unsigned int i=0; irank_basis_shell_index; ++i){ fprintf(f, "dims_basis_shell_index %u %" PRIu64 "\n", i, basis->dims_basis_shell_index[i]); size_basis_shell_index *= basis->dims_basis_shell_index[i]; } fprintf(f, "rank_basis_exponent %u\n", basis->rank_basis_exponent); // workaround for the case of missing blocks in the file uint64_t size_basis_exponent = 0; if (basis->rank_basis_exponent != 0) size_basis_exponent = 1; for (unsigned int i=0; irank_basis_exponent; ++i){ fprintf(f, "dims_basis_exponent %u %" PRIu64 "\n", i, basis->dims_basis_exponent[i]); size_basis_exponent *= basis->dims_basis_exponent[i]; } fprintf(f, "rank_basis_coefficient %u\n", basis->rank_basis_coefficient); // workaround for the case of missing blocks in the file uint64_t size_basis_coefficient = 0; if (basis->rank_basis_coefficient != 0) size_basis_coefficient = 1; for (unsigned int i=0; irank_basis_coefficient; ++i){ fprintf(f, "dims_basis_coefficient %u %" PRIu64 "\n", i, basis->dims_basis_coefficient[i]); size_basis_coefficient *= basis->dims_basis_coefficient[i]; } fprintf(f, "rank_basis_prim_factor %u\n", basis->rank_basis_prim_factor); // workaround for the case of missing blocks in the file uint64_t size_basis_prim_factor = 0; if (basis->rank_basis_prim_factor != 0) size_basis_prim_factor = 1; for (unsigned int i=0; irank_basis_prim_factor; ++i){ fprintf(f, "dims_basis_prim_factor %u %" PRIu64 "\n", i, basis->dims_basis_prim_factor[i]); size_basis_prim_factor *= basis->dims_basis_prim_factor[i]; } fprintf(f, "basis_prim_num_isSet %u \n", basis->basis_prim_num_isSet); if (basis->basis_prim_num_isSet == true) fprintf(f, "basis_prim_num %" PRId64 " \n", basis->basis_prim_num); fprintf(f, "basis_shell_num_isSet %u \n", basis->basis_shell_num_isSet); if (basis->basis_shell_num_isSet == true) fprintf(f, "basis_shell_num %" PRId64 " \n", basis->basis_shell_num); fprintf(f, "len_basis_type %" PRIu64 "\n", basis->len_basis_type); fprintf(f, "basis_type\n"); if (basis->len_basis_type != 0) fprintf(f, "%s\n", basis->basis_type); /* Write arrays */ fprintf(f, "basis_nucleus_index\n"); for (uint64_t i=0 ; ibasis_nucleus_index[i]); } fprintf(f, "basis_shell_ang_mom\n"); for (uint64_t i=0 ; ibasis_shell_ang_mom[i]); } fprintf(f, "basis_shell_factor\n"); for (uint64_t i=0 ; ibasis_shell_factor[i]); } fprintf(f, "basis_shell_index\n"); for (uint64_t i=0 ; ibasis_shell_index[i]); } fprintf(f, "basis_exponent\n"); for (uint64_t i=0 ; ibasis_exponent[i]); } fprintf(f, "basis_coefficient\n"); for (uint64_t i=0 ; ibasis_coefficient[i]); } fprintf(f, "basis_prim_factor\n"); for (uint64_t i=0 ; ibasis_prim_factor[i]); } fclose(f); basis->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_ao (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; ao_t* ao = file->ao; if (ao == NULL) return TREXIO_SUCCESS; if (ao->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(ao->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_ao_shell %u\n", ao->rank_ao_shell); // workaround for the case of missing blocks in the file uint64_t size_ao_shell = 0; if (ao->rank_ao_shell != 0) size_ao_shell = 1; for (unsigned int i=0; irank_ao_shell; ++i){ fprintf(f, "dims_ao_shell %u %" PRIu64 "\n", i, ao->dims_ao_shell[i]); size_ao_shell *= ao->dims_ao_shell[i]; } fprintf(f, "rank_ao_normalization %u\n", ao->rank_ao_normalization); // workaround for the case of missing blocks in the file uint64_t size_ao_normalization = 0; if (ao->rank_ao_normalization != 0) size_ao_normalization = 1; for (unsigned int i=0; irank_ao_normalization; ++i){ fprintf(f, "dims_ao_normalization %u %" PRIu64 "\n", i, ao->dims_ao_normalization[i]); size_ao_normalization *= ao->dims_ao_normalization[i]; } fprintf(f, "ao_cartesian_isSet %u \n", ao->ao_cartesian_isSet); if (ao->ao_cartesian_isSet == true) fprintf(f, "ao_cartesian %" PRId64 " \n", ao->ao_cartesian); fprintf(f, "ao_num_isSet %u \n", ao->ao_num_isSet); if (ao->ao_num_isSet == true) fprintf(f, "ao_num %" PRId64 " \n", ao->ao_num); /* Write arrays */ fprintf(f, "ao_shell\n"); for (uint64_t i=0 ; iao_shell[i]); } fprintf(f, "ao_normalization\n"); for (uint64_t i=0 ; iao_normalization[i]); } fclose(f); ao->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_ao_1e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; ao_1e_int_t* ao_1e_int = file->ao_1e_int; if (ao_1e_int == NULL) return TREXIO_SUCCESS; if (ao_1e_int->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(ao_1e_int->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_ao_1e_int_overlap %u\n", ao_1e_int->rank_ao_1e_int_overlap); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_overlap = 0; if (ao_1e_int->rank_ao_1e_int_overlap != 0) size_ao_1e_int_overlap = 1; for (unsigned int i=0; irank_ao_1e_int_overlap; ++i){ fprintf(f, "dims_ao_1e_int_overlap %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_overlap[i]); size_ao_1e_int_overlap *= ao_1e_int->dims_ao_1e_int_overlap[i]; } fprintf(f, "rank_ao_1e_int_kinetic %u\n", ao_1e_int->rank_ao_1e_int_kinetic); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_kinetic = 0; if (ao_1e_int->rank_ao_1e_int_kinetic != 0) size_ao_1e_int_kinetic = 1; for (unsigned int i=0; irank_ao_1e_int_kinetic; ++i){ fprintf(f, "dims_ao_1e_int_kinetic %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_kinetic[i]); size_ao_1e_int_kinetic *= ao_1e_int->dims_ao_1e_int_kinetic[i]; } fprintf(f, "rank_ao_1e_int_potential_n_e %u\n", ao_1e_int->rank_ao_1e_int_potential_n_e); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_potential_n_e = 0; if (ao_1e_int->rank_ao_1e_int_potential_n_e != 0) size_ao_1e_int_potential_n_e = 1; for (unsigned int i=0; irank_ao_1e_int_potential_n_e; ++i){ fprintf(f, "dims_ao_1e_int_potential_n_e %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_potential_n_e[i]); size_ao_1e_int_potential_n_e *= ao_1e_int->dims_ao_1e_int_potential_n_e[i]; } fprintf(f, "rank_ao_1e_int_ecp %u\n", ao_1e_int->rank_ao_1e_int_ecp); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_ecp = 0; if (ao_1e_int->rank_ao_1e_int_ecp != 0) size_ao_1e_int_ecp = 1; for (unsigned int i=0; irank_ao_1e_int_ecp; ++i){ fprintf(f, "dims_ao_1e_int_ecp %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_ecp[i]); size_ao_1e_int_ecp *= ao_1e_int->dims_ao_1e_int_ecp[i]; } fprintf(f, "rank_ao_1e_int_core_hamiltonian %u\n", ao_1e_int->rank_ao_1e_int_core_hamiltonian); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_core_hamiltonian = 0; if (ao_1e_int->rank_ao_1e_int_core_hamiltonian != 0) size_ao_1e_int_core_hamiltonian = 1; for (unsigned int i=0; irank_ao_1e_int_core_hamiltonian; ++i){ fprintf(f, "dims_ao_1e_int_core_hamiltonian %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_core_hamiltonian[i]); size_ao_1e_int_core_hamiltonian *= ao_1e_int->dims_ao_1e_int_core_hamiltonian[i]; } fprintf(f, "rank_ao_1e_int_overlap_im %u\n", ao_1e_int->rank_ao_1e_int_overlap_im); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_overlap_im = 0; if (ao_1e_int->rank_ao_1e_int_overlap_im != 0) size_ao_1e_int_overlap_im = 1; for (unsigned int i=0; irank_ao_1e_int_overlap_im; ++i){ fprintf(f, "dims_ao_1e_int_overlap_im %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_overlap_im[i]); size_ao_1e_int_overlap_im *= ao_1e_int->dims_ao_1e_int_overlap_im[i]; } fprintf(f, "rank_ao_1e_int_kinetic_im %u\n", ao_1e_int->rank_ao_1e_int_kinetic_im); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_kinetic_im = 0; if (ao_1e_int->rank_ao_1e_int_kinetic_im != 0) size_ao_1e_int_kinetic_im = 1; for (unsigned int i=0; irank_ao_1e_int_kinetic_im; ++i){ fprintf(f, "dims_ao_1e_int_kinetic_im %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_kinetic_im[i]); size_ao_1e_int_kinetic_im *= ao_1e_int->dims_ao_1e_int_kinetic_im[i]; } fprintf(f, "rank_ao_1e_int_potential_n_e_im %u\n", ao_1e_int->rank_ao_1e_int_potential_n_e_im); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_potential_n_e_im = 0; if (ao_1e_int->rank_ao_1e_int_potential_n_e_im != 0) size_ao_1e_int_potential_n_e_im = 1; for (unsigned int i=0; irank_ao_1e_int_potential_n_e_im; ++i){ fprintf(f, "dims_ao_1e_int_potential_n_e_im %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_potential_n_e_im[i]); size_ao_1e_int_potential_n_e_im *= ao_1e_int->dims_ao_1e_int_potential_n_e_im[i]; } fprintf(f, "rank_ao_1e_int_ecp_im %u\n", ao_1e_int->rank_ao_1e_int_ecp_im); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_ecp_im = 0; if (ao_1e_int->rank_ao_1e_int_ecp_im != 0) size_ao_1e_int_ecp_im = 1; for (unsigned int i=0; irank_ao_1e_int_ecp_im; ++i){ fprintf(f, "dims_ao_1e_int_ecp_im %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_ecp_im[i]); size_ao_1e_int_ecp_im *= ao_1e_int->dims_ao_1e_int_ecp_im[i]; } fprintf(f, "rank_ao_1e_int_core_hamiltonian_im %u\n", ao_1e_int->rank_ao_1e_int_core_hamiltonian_im); // workaround for the case of missing blocks in the file uint64_t size_ao_1e_int_core_hamiltonian_im = 0; if (ao_1e_int->rank_ao_1e_int_core_hamiltonian_im != 0) size_ao_1e_int_core_hamiltonian_im = 1; for (unsigned int i=0; irank_ao_1e_int_core_hamiltonian_im; ++i){ fprintf(f, "dims_ao_1e_int_core_hamiltonian_im %u %" PRIu64 "\n", i, ao_1e_int->dims_ao_1e_int_core_hamiltonian_im[i]); size_ao_1e_int_core_hamiltonian_im *= ao_1e_int->dims_ao_1e_int_core_hamiltonian_im[i]; } /* Write arrays */ fprintf(f, "ao_1e_int_overlap\n"); for (uint64_t i=0 ; iao_1e_int_overlap[i]); } fprintf(f, "ao_1e_int_kinetic\n"); for (uint64_t i=0 ; iao_1e_int_kinetic[i]); } fprintf(f, "ao_1e_int_potential_n_e\n"); for (uint64_t i=0 ; iao_1e_int_potential_n_e[i]); } fprintf(f, "ao_1e_int_ecp\n"); for (uint64_t i=0 ; iao_1e_int_ecp[i]); } fprintf(f, "ao_1e_int_core_hamiltonian\n"); for (uint64_t i=0 ; iao_1e_int_core_hamiltonian[i]); } fprintf(f, "ao_1e_int_overlap_im\n"); for (uint64_t i=0 ; iao_1e_int_overlap_im[i]); } fprintf(f, "ao_1e_int_kinetic_im\n"); for (uint64_t i=0 ; iao_1e_int_kinetic_im[i]); } fprintf(f, "ao_1e_int_potential_n_e_im\n"); for (uint64_t i=0 ; iao_1e_int_potential_n_e_im[i]); } fprintf(f, "ao_1e_int_ecp_im\n"); for (uint64_t i=0 ; iao_1e_int_ecp_im[i]); } fprintf(f, "ao_1e_int_core_hamiltonian_im\n"); for (uint64_t i=0 ; iao_1e_int_core_hamiltonian_im[i]); } fclose(f); ao_1e_int->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_ao_2e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; ao_2e_int_t* ao_2e_int = file->ao_2e_int; if (ao_2e_int == NULL) return TREXIO_SUCCESS; if (ao_2e_int->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(ao_2e_int->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ /* Write arrays */ fclose(f); ao_2e_int->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_mo (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; mo_t* mo = file->mo; if (mo == NULL) return TREXIO_SUCCESS; if (mo->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(mo->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_mo_coefficient %u\n", mo->rank_mo_coefficient); // workaround for the case of missing blocks in the file uint64_t size_mo_coefficient = 0; if (mo->rank_mo_coefficient != 0) size_mo_coefficient = 1; for (unsigned int i=0; irank_mo_coefficient; ++i){ fprintf(f, "dims_mo_coefficient %u %" PRIu64 "\n", i, mo->dims_mo_coefficient[i]); size_mo_coefficient *= mo->dims_mo_coefficient[i]; } fprintf(f, "rank_mo_coefficient_im %u\n", mo->rank_mo_coefficient_im); // workaround for the case of missing blocks in the file uint64_t size_mo_coefficient_im = 0; if (mo->rank_mo_coefficient_im != 0) size_mo_coefficient_im = 1; for (unsigned int i=0; irank_mo_coefficient_im; ++i){ fprintf(f, "dims_mo_coefficient_im %u %" PRIu64 "\n", i, mo->dims_mo_coefficient_im[i]); size_mo_coefficient_im *= mo->dims_mo_coefficient_im[i]; } fprintf(f, "rank_mo_occupation %u\n", mo->rank_mo_occupation); // workaround for the case of missing blocks in the file uint64_t size_mo_occupation = 0; if (mo->rank_mo_occupation != 0) size_mo_occupation = 1; for (unsigned int i=0; irank_mo_occupation; ++i){ fprintf(f, "dims_mo_occupation %u %" PRIu64 "\n", i, mo->dims_mo_occupation[i]); size_mo_occupation *= mo->dims_mo_occupation[i]; } fprintf(f, "rank_mo_energy %u\n", mo->rank_mo_energy); // workaround for the case of missing blocks in the file uint64_t size_mo_energy = 0; if (mo->rank_mo_energy != 0) size_mo_energy = 1; for (unsigned int i=0; irank_mo_energy; ++i){ fprintf(f, "dims_mo_energy %u %" PRIu64 "\n", i, mo->dims_mo_energy[i]); size_mo_energy *= mo->dims_mo_energy[i]; } fprintf(f, "rank_mo_spin %u\n", mo->rank_mo_spin); // workaround for the case of missing blocks in the file uint64_t size_mo_spin = 0; if (mo->rank_mo_spin != 0) size_mo_spin = 1; for (unsigned int i=0; irank_mo_spin; ++i){ fprintf(f, "dims_mo_spin %u %" PRIu64 "\n", i, mo->dims_mo_spin[i]); size_mo_spin *= mo->dims_mo_spin[i]; } fprintf(f, "rank_mo_class %u\n", mo->rank_mo_class); // workaround for the case of missing blocks in the file uint64_t size_mo_class = 0; if (mo->rank_mo_class != 0) size_mo_class = 1; for (unsigned int i=0; irank_mo_class; ++i){ fprintf(f, "dims_mo_class %u %" PRIu64 "\n", i, mo->dims_mo_class[i]); size_mo_class *= mo->dims_mo_class[i]; } fprintf(f, "rank_mo_symmetry %u\n", mo->rank_mo_symmetry); // workaround for the case of missing blocks in the file uint64_t size_mo_symmetry = 0; if (mo->rank_mo_symmetry != 0) size_mo_symmetry = 1; for (unsigned int i=0; irank_mo_symmetry; ++i){ fprintf(f, "dims_mo_symmetry %u %" PRIu64 "\n", i, mo->dims_mo_symmetry[i]); size_mo_symmetry *= mo->dims_mo_symmetry[i]; } fprintf(f, "mo_num_isSet %u \n", mo->mo_num_isSet); if (mo->mo_num_isSet == true) fprintf(f, "mo_num %" PRId64 " \n", mo->mo_num); fprintf(f, "len_mo_type %" PRIu64 "\n", mo->len_mo_type); fprintf(f, "mo_type\n"); if (mo->len_mo_type != 0) fprintf(f, "%s\n", mo->mo_type); /* Write arrays */ fprintf(f, "mo_coefficient\n"); for (uint64_t i=0 ; imo_coefficient[i]); } fprintf(f, "mo_coefficient_im\n"); for (uint64_t i=0 ; imo_coefficient_im[i]); } fprintf(f, "mo_occupation\n"); for (uint64_t i=0 ; imo_occupation[i]); } fprintf(f, "mo_energy\n"); for (uint64_t i=0 ; imo_energy[i]); } fprintf(f, "mo_spin\n"); for (uint64_t i=0 ; imo_spin[i]); } fprintf(f, "mo_class\n"); for (uint64_t i=0 ; imo_class[i]); } fprintf(f, "mo_symmetry\n"); for (uint64_t i=0 ; imo_symmetry[i]); } fclose(f); mo->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_mo_1e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; mo_1e_int_t* mo_1e_int = file->mo_1e_int; if (mo_1e_int == NULL) return TREXIO_SUCCESS; if (mo_1e_int->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(mo_1e_int->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_mo_1e_int_overlap %u\n", mo_1e_int->rank_mo_1e_int_overlap); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_overlap = 0; if (mo_1e_int->rank_mo_1e_int_overlap != 0) size_mo_1e_int_overlap = 1; for (unsigned int i=0; irank_mo_1e_int_overlap; ++i){ fprintf(f, "dims_mo_1e_int_overlap %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_overlap[i]); size_mo_1e_int_overlap *= mo_1e_int->dims_mo_1e_int_overlap[i]; } fprintf(f, "rank_mo_1e_int_kinetic %u\n", mo_1e_int->rank_mo_1e_int_kinetic); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_kinetic = 0; if (mo_1e_int->rank_mo_1e_int_kinetic != 0) size_mo_1e_int_kinetic = 1; for (unsigned int i=0; irank_mo_1e_int_kinetic; ++i){ fprintf(f, "dims_mo_1e_int_kinetic %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_kinetic[i]); size_mo_1e_int_kinetic *= mo_1e_int->dims_mo_1e_int_kinetic[i]; } fprintf(f, "rank_mo_1e_int_potential_n_e %u\n", mo_1e_int->rank_mo_1e_int_potential_n_e); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_potential_n_e = 0; if (mo_1e_int->rank_mo_1e_int_potential_n_e != 0) size_mo_1e_int_potential_n_e = 1; for (unsigned int i=0; irank_mo_1e_int_potential_n_e; ++i){ fprintf(f, "dims_mo_1e_int_potential_n_e %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_potential_n_e[i]); size_mo_1e_int_potential_n_e *= mo_1e_int->dims_mo_1e_int_potential_n_e[i]; } fprintf(f, "rank_mo_1e_int_ecp %u\n", mo_1e_int->rank_mo_1e_int_ecp); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_ecp = 0; if (mo_1e_int->rank_mo_1e_int_ecp != 0) size_mo_1e_int_ecp = 1; for (unsigned int i=0; irank_mo_1e_int_ecp; ++i){ fprintf(f, "dims_mo_1e_int_ecp %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_ecp[i]); size_mo_1e_int_ecp *= mo_1e_int->dims_mo_1e_int_ecp[i]; } fprintf(f, "rank_mo_1e_int_core_hamiltonian %u\n", mo_1e_int->rank_mo_1e_int_core_hamiltonian); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_core_hamiltonian = 0; if (mo_1e_int->rank_mo_1e_int_core_hamiltonian != 0) size_mo_1e_int_core_hamiltonian = 1; for (unsigned int i=0; irank_mo_1e_int_core_hamiltonian; ++i){ fprintf(f, "dims_mo_1e_int_core_hamiltonian %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_core_hamiltonian[i]); size_mo_1e_int_core_hamiltonian *= mo_1e_int->dims_mo_1e_int_core_hamiltonian[i]; } fprintf(f, "rank_mo_1e_int_overlap_im %u\n", mo_1e_int->rank_mo_1e_int_overlap_im); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_overlap_im = 0; if (mo_1e_int->rank_mo_1e_int_overlap_im != 0) size_mo_1e_int_overlap_im = 1; for (unsigned int i=0; irank_mo_1e_int_overlap_im; ++i){ fprintf(f, "dims_mo_1e_int_overlap_im %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_overlap_im[i]); size_mo_1e_int_overlap_im *= mo_1e_int->dims_mo_1e_int_overlap_im[i]; } fprintf(f, "rank_mo_1e_int_kinetic_im %u\n", mo_1e_int->rank_mo_1e_int_kinetic_im); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_kinetic_im = 0; if (mo_1e_int->rank_mo_1e_int_kinetic_im != 0) size_mo_1e_int_kinetic_im = 1; for (unsigned int i=0; irank_mo_1e_int_kinetic_im; ++i){ fprintf(f, "dims_mo_1e_int_kinetic_im %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_kinetic_im[i]); size_mo_1e_int_kinetic_im *= mo_1e_int->dims_mo_1e_int_kinetic_im[i]; } fprintf(f, "rank_mo_1e_int_potential_n_e_im %u\n", mo_1e_int->rank_mo_1e_int_potential_n_e_im); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_potential_n_e_im = 0; if (mo_1e_int->rank_mo_1e_int_potential_n_e_im != 0) size_mo_1e_int_potential_n_e_im = 1; for (unsigned int i=0; irank_mo_1e_int_potential_n_e_im; ++i){ fprintf(f, "dims_mo_1e_int_potential_n_e_im %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_potential_n_e_im[i]); size_mo_1e_int_potential_n_e_im *= mo_1e_int->dims_mo_1e_int_potential_n_e_im[i]; } fprintf(f, "rank_mo_1e_int_ecp_im %u\n", mo_1e_int->rank_mo_1e_int_ecp_im); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_ecp_im = 0; if (mo_1e_int->rank_mo_1e_int_ecp_im != 0) size_mo_1e_int_ecp_im = 1; for (unsigned int i=0; irank_mo_1e_int_ecp_im; ++i){ fprintf(f, "dims_mo_1e_int_ecp_im %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_ecp_im[i]); size_mo_1e_int_ecp_im *= mo_1e_int->dims_mo_1e_int_ecp_im[i]; } fprintf(f, "rank_mo_1e_int_core_hamiltonian_im %u\n", mo_1e_int->rank_mo_1e_int_core_hamiltonian_im); // workaround for the case of missing blocks in the file uint64_t size_mo_1e_int_core_hamiltonian_im = 0; if (mo_1e_int->rank_mo_1e_int_core_hamiltonian_im != 0) size_mo_1e_int_core_hamiltonian_im = 1; for (unsigned int i=0; irank_mo_1e_int_core_hamiltonian_im; ++i){ fprintf(f, "dims_mo_1e_int_core_hamiltonian_im %u %" PRIu64 "\n", i, mo_1e_int->dims_mo_1e_int_core_hamiltonian_im[i]); size_mo_1e_int_core_hamiltonian_im *= mo_1e_int->dims_mo_1e_int_core_hamiltonian_im[i]; } /* Write arrays */ fprintf(f, "mo_1e_int_overlap\n"); for (uint64_t i=0 ; imo_1e_int_overlap[i]); } fprintf(f, "mo_1e_int_kinetic\n"); for (uint64_t i=0 ; imo_1e_int_kinetic[i]); } fprintf(f, "mo_1e_int_potential_n_e\n"); for (uint64_t i=0 ; imo_1e_int_potential_n_e[i]); } fprintf(f, "mo_1e_int_ecp\n"); for (uint64_t i=0 ; imo_1e_int_ecp[i]); } fprintf(f, "mo_1e_int_core_hamiltonian\n"); for (uint64_t i=0 ; imo_1e_int_core_hamiltonian[i]); } fprintf(f, "mo_1e_int_overlap_im\n"); for (uint64_t i=0 ; imo_1e_int_overlap_im[i]); } fprintf(f, "mo_1e_int_kinetic_im\n"); for (uint64_t i=0 ; imo_1e_int_kinetic_im[i]); } fprintf(f, "mo_1e_int_potential_n_e_im\n"); for (uint64_t i=0 ; imo_1e_int_potential_n_e_im[i]); } fprintf(f, "mo_1e_int_ecp_im\n"); for (uint64_t i=0 ; imo_1e_int_ecp_im[i]); } fprintf(f, "mo_1e_int_core_hamiltonian_im\n"); for (uint64_t i=0 ; imo_1e_int_core_hamiltonian_im[i]); } fclose(f); mo_1e_int->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_mo_2e_int (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; mo_2e_int_t* mo_2e_int = file->mo_2e_int; if (mo_2e_int == NULL) return TREXIO_SUCCESS; if (mo_2e_int->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(mo_2e_int->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ /* Write arrays */ fclose(f); mo_2e_int->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_determinant (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; determinant_t* determinant = file->determinant; if (determinant == NULL) return TREXIO_SUCCESS; if (determinant->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(determinant->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "determinant_num_isSet %u \n", determinant->determinant_num_isSet); if (determinant->determinant_num_isSet == true) fprintf(f, "determinant_num %" PRId64 " \n", determinant->determinant_num); /* Write arrays */ fclose(f); determinant->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_csf (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; csf_t* csf = file->csf; if (csf == NULL) return TREXIO_SUCCESS; if (csf->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(csf->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "csf_num_isSet %u \n", csf->csf_num_isSet); if (csf->csf_num_isSet == true) fprintf(f, "csf_num %" PRId64 " \n", csf->csf_num); /* Write arrays */ fclose(f); csf->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_state (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; state_t* state = file->state; if (state == NULL) return TREXIO_SUCCESS; if (state->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(state->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_state_label %u\n", state->rank_state_label); // workaround for the case of missing blocks in the file uint64_t size_state_label = 0; if (state->rank_state_label != 0) size_state_label = 1; for (unsigned int i=0; irank_state_label; ++i){ fprintf(f, "dims_state_label %u %" PRIu64 "\n", i, state->dims_state_label[i]); size_state_label *= state->dims_state_label[i]; } fprintf(f, "state_num_isSet %u \n", state->state_num_isSet); if (state->state_num_isSet == true) fprintf(f, "state_num %" PRId64 " \n", state->state_num); /* Write arrays */ fprintf(f, "state_label\n"); for (uint64_t i=0 ; istate_label[i]); } fclose(f); state->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_rdm (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; rdm_t* rdm = file->rdm; if (rdm == NULL) return TREXIO_SUCCESS; if (rdm->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(rdm->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_rdm_1e %u\n", rdm->rank_rdm_1e); // workaround for the case of missing blocks in the file uint64_t size_rdm_1e = 0; if (rdm->rank_rdm_1e != 0) size_rdm_1e = 1; for (unsigned int i=0; irank_rdm_1e; ++i){ fprintf(f, "dims_rdm_1e %u %" PRIu64 "\n", i, rdm->dims_rdm_1e[i]); size_rdm_1e *= rdm->dims_rdm_1e[i]; } fprintf(f, "rank_rdm_1e_up %u\n", rdm->rank_rdm_1e_up); // workaround for the case of missing blocks in the file uint64_t size_rdm_1e_up = 0; if (rdm->rank_rdm_1e_up != 0) size_rdm_1e_up = 1; for (unsigned int i=0; irank_rdm_1e_up; ++i){ fprintf(f, "dims_rdm_1e_up %u %" PRIu64 "\n", i, rdm->dims_rdm_1e_up[i]); size_rdm_1e_up *= rdm->dims_rdm_1e_up[i]; } fprintf(f, "rank_rdm_1e_dn %u\n", rdm->rank_rdm_1e_dn); // workaround for the case of missing blocks in the file uint64_t size_rdm_1e_dn = 0; if (rdm->rank_rdm_1e_dn != 0) size_rdm_1e_dn = 1; for (unsigned int i=0; irank_rdm_1e_dn; ++i){ fprintf(f, "dims_rdm_1e_dn %u %" PRIu64 "\n", i, rdm->dims_rdm_1e_dn[i]); size_rdm_1e_dn *= rdm->dims_rdm_1e_dn[i]; } /* Write arrays */ fprintf(f, "rdm_1e\n"); for (uint64_t i=0 ; irdm_1e[i]); } fprintf(f, "rdm_1e_up\n"); for (uint64_t i=0 ; irdm_1e_up[i]); } fprintf(f, "rdm_1e_dn\n"); for (uint64_t i=0 ; irdm_1e_dn[i]); } fclose(f); rdm->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_cell (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; cell_t* cell = file->cell; if (cell == NULL) return TREXIO_SUCCESS; if (cell->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(cell->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_cell_a %u\n", cell->rank_cell_a); // workaround for the case of missing blocks in the file uint64_t size_cell_a = 0; if (cell->rank_cell_a != 0) size_cell_a = 1; for (unsigned int i=0; irank_cell_a; ++i){ fprintf(f, "dims_cell_a %u %" PRIu64 "\n", i, cell->dims_cell_a[i]); size_cell_a *= cell->dims_cell_a[i]; } fprintf(f, "rank_cell_b %u\n", cell->rank_cell_b); // workaround for the case of missing blocks in the file uint64_t size_cell_b = 0; if (cell->rank_cell_b != 0) size_cell_b = 1; for (unsigned int i=0; irank_cell_b; ++i){ fprintf(f, "dims_cell_b %u %" PRIu64 "\n", i, cell->dims_cell_b[i]); size_cell_b *= cell->dims_cell_b[i]; } fprintf(f, "rank_cell_c %u\n", cell->rank_cell_c); // workaround for the case of missing blocks in the file uint64_t size_cell_c = 0; if (cell->rank_cell_c != 0) size_cell_c = 1; for (unsigned int i=0; irank_cell_c; ++i){ fprintf(f, "dims_cell_c %u %" PRIu64 "\n", i, cell->dims_cell_c[i]); size_cell_c *= cell->dims_cell_c[i]; } /* Write arrays */ fprintf(f, "cell_a\n"); for (uint64_t i=0 ; icell_a[i]); } fprintf(f, "cell_b\n"); for (uint64_t i=0 ; icell_b[i]); } fprintf(f, "cell_c\n"); for (uint64_t i=0 ; icell_c[i]); } fclose(f); cell->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_pbc (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; pbc_t* pbc = file->pbc; if (pbc == NULL) return TREXIO_SUCCESS; if (pbc->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(pbc->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_pbc_k_point %u\n", pbc->rank_pbc_k_point); // workaround for the case of missing blocks in the file uint64_t size_pbc_k_point = 0; if (pbc->rank_pbc_k_point != 0) size_pbc_k_point = 1; for (unsigned int i=0; irank_pbc_k_point; ++i){ fprintf(f, "dims_pbc_k_point %u %" PRIu64 "\n", i, pbc->dims_pbc_k_point[i]); size_pbc_k_point *= pbc->dims_pbc_k_point[i]; } fprintf(f, "pbc_periodic_isSet %u \n", pbc->pbc_periodic_isSet); if (pbc->pbc_periodic_isSet == true) fprintf(f, "pbc_periodic %" PRId64 " \n", pbc->pbc_periodic); /* Write arrays */ fprintf(f, "pbc_k_point\n"); for (uint64_t i=0 ; ipbc_k_point[i]); } fclose(f); pbc->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_flush_qmc (trexio_text_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->parent.mode == 'r') return TREXIO_READONLY; qmc_t* qmc = file->qmc; if (qmc == NULL) return TREXIO_SUCCESS; if (qmc->to_flush == 0) return TREXIO_SUCCESS; assert (file->parent.mode == 'w' || file->parent.mode == 'u'); FILE* f = fopen(qmc->file_name, "w"); if (f == NULL) return TREXIO_INVALID_ARG_1; /* Write the dimensioning variables */ fprintf(f, "rank_qmc_point %u\n", qmc->rank_qmc_point); // workaround for the case of missing blocks in the file uint64_t size_qmc_point = 0; if (qmc->rank_qmc_point != 0) size_qmc_point = 1; for (unsigned int i=0; irank_qmc_point; ++i){ fprintf(f, "dims_qmc_point %u %" PRIu64 "\n", i, qmc->dims_qmc_point[i]); size_qmc_point *= qmc->dims_qmc_point[i]; } fprintf(f, "rank_qmc_psi %u\n", qmc->rank_qmc_psi); // workaround for the case of missing blocks in the file uint64_t size_qmc_psi = 0; if (qmc->rank_qmc_psi != 0) size_qmc_psi = 1; for (unsigned int i=0; irank_qmc_psi; ++i){ fprintf(f, "dims_qmc_psi %u %" PRIu64 "\n", i, qmc->dims_qmc_psi[i]); size_qmc_psi *= qmc->dims_qmc_psi[i]; } fprintf(f, "rank_qmc_e_loc %u\n", qmc->rank_qmc_e_loc); // workaround for the case of missing blocks in the file uint64_t size_qmc_e_loc = 0; if (qmc->rank_qmc_e_loc != 0) size_qmc_e_loc = 1; for (unsigned int i=0; irank_qmc_e_loc; ++i){ fprintf(f, "dims_qmc_e_loc %u %" PRIu64 "\n", i, qmc->dims_qmc_e_loc[i]); size_qmc_e_loc *= qmc->dims_qmc_e_loc[i]; } fprintf(f, "qmc_num_isSet %u \n", qmc->qmc_num_isSet); if (qmc->qmc_num_isSet == true) fprintf(f, "qmc_num %" PRId64 " \n", qmc->qmc_num); /* Write arrays */ fprintf(f, "qmc_point\n"); for (uint64_t i=0 ; iqmc_point[i]); } fprintf(f, "qmc_psi\n"); for (uint64_t i=0 ; iqmc_psi[i]); } fprintf(f, "qmc_e_loc\n"); for (uint64_t i=0 ; iqmc_e_loc[i]); } fclose(f); qmc->to_flush = 0; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_metadata (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; metadata_t* metadata = trexio_text_read_metadata(f); if (metadata == NULL) return TREXIO_FAILURE; int rc = remove(metadata->file_name); if (rc == -1) return TREXIO_FAILURE; metadata->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_metadata(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_electron (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; electron_t* electron = trexio_text_read_electron(f); if (electron == NULL) return TREXIO_FAILURE; int rc = remove(electron->file_name); if (rc == -1) return TREXIO_FAILURE; electron->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_electron(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_nucleus (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; nucleus_t* nucleus = trexio_text_read_nucleus(f); if (nucleus == NULL) return TREXIO_FAILURE; int rc = remove(nucleus->file_name); if (rc == -1) return TREXIO_FAILURE; nucleus->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_nucleus(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; ecp_t* ecp = trexio_text_read_ecp(f); if (ecp == NULL) return TREXIO_FAILURE; int rc = remove(ecp->file_name); if (rc == -1) return TREXIO_FAILURE; ecp->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_ecp(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_basis (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; basis_t* basis = trexio_text_read_basis(f); if (basis == NULL) return TREXIO_FAILURE; int rc = remove(basis->file_name); if (rc == -1) return TREXIO_FAILURE; basis->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_basis(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_ao (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; ao_t* ao = trexio_text_read_ao(f); if (ao == NULL) return TREXIO_FAILURE; int rc = remove(ao->file_name); if (rc == -1) return TREXIO_FAILURE; ao->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_ao(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_ao_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; ao_1e_int_t* ao_1e_int = trexio_text_read_ao_1e_int(f); if (ao_1e_int == NULL) return TREXIO_FAILURE; int rc = remove(ao_1e_int->file_name); if (rc == -1) return TREXIO_FAILURE; ao_1e_int->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_ao_1e_int(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_ao_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; ao_2e_int_t* ao_2e_int = trexio_text_read_ao_2e_int(f); if (ao_2e_int == NULL) return TREXIO_FAILURE; int rc = remove(ao_2e_int->file_name); if (rc == -1) return TREXIO_FAILURE; ao_2e_int->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_ao_2e_int(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_mo (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; mo_t* mo = trexio_text_read_mo(f); if (mo == NULL) return TREXIO_FAILURE; int rc = remove(mo->file_name); if (rc == -1) return TREXIO_FAILURE; mo->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_mo(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_mo_1e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; mo_1e_int_t* mo_1e_int = trexio_text_read_mo_1e_int(f); if (mo_1e_int == NULL) return TREXIO_FAILURE; int rc = remove(mo_1e_int->file_name); if (rc == -1) return TREXIO_FAILURE; mo_1e_int->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_mo_1e_int(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_mo_2e_int (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; mo_2e_int_t* mo_2e_int = trexio_text_read_mo_2e_int(f); if (mo_2e_int == NULL) return TREXIO_FAILURE; int rc = remove(mo_2e_int->file_name); if (rc == -1) return TREXIO_FAILURE; mo_2e_int->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_mo_2e_int(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_determinant (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; determinant_t* determinant = trexio_text_read_determinant(f); if (determinant == NULL) return TREXIO_FAILURE; int rc = remove(determinant->file_name); if (rc == -1) return TREXIO_FAILURE; determinant->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_determinant(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_csf (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; csf_t* csf = trexio_text_read_csf(f); if (csf == NULL) return TREXIO_FAILURE; int rc = remove(csf->file_name); if (rc == -1) return TREXIO_FAILURE; csf->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_csf(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_state (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; state_t* state = trexio_text_read_state(f); if (state == NULL) return TREXIO_FAILURE; int rc = remove(state->file_name); if (rc == -1) return TREXIO_FAILURE; state->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_state(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_rdm (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; rdm_t* rdm = trexio_text_read_rdm(f); if (rdm == NULL) return TREXIO_FAILURE; int rc = remove(rdm->file_name); if (rc == -1) return TREXIO_FAILURE; rdm->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_rdm(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_cell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; cell_t* cell = trexio_text_read_cell(f); if (cell == NULL) return TREXIO_FAILURE; int rc = remove(cell->file_name); if (rc == -1) return TREXIO_FAILURE; cell->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_cell(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_pbc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; pbc_t* pbc = trexio_text_read_pbc(f); if (pbc == NULL) return TREXIO_FAILURE; int rc = remove(pbc->file_name); if (rc == -1) return TREXIO_FAILURE; pbc->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_pbc(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_delete_qmc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; trexio_text_t* f = (trexio_text_t*) file; qmc_t* qmc = trexio_text_read_qmc(f); if (qmc == NULL) return TREXIO_FAILURE; int rc = remove(qmc->file_name); if (rc == -1) return TREXIO_FAILURE; qmc->to_flush = 0; trexio_exit_code rc_free = trexio_text_free_qmc(f); if (rc_free != TREXIO_SUCCESS) return rc_free; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_has_nucleus_charge (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->rank_nucleus_charge > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus_coord (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->rank_nucleus_coord > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_max_ang_mom_plus_1 (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_max_ang_mom_plus_1 > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_z_core (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_z_core > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_ang_mom > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_nucleus_index > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_exponent > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_coefficient > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_power (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->rank_ecp_power > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_nucleus_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_nucleus_index > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_shell_ang_mom (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_shell_ang_mom > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_shell_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_shell_factor > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_shell_index (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_shell_index > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_exponent (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_exponent > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_coefficient > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_prim_factor (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->rank_basis_prim_factor > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_shell (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->rank_ao_shell > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_normalization (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->rank_ao_normalization > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_overlap > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_kinetic > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_potential_n_e > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_ecp > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_core_hamiltonian > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_overlap_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_kinetic_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_potential_n_e_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_ecp_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->rank_ao_1e_int_core_hamiltonian_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_coefficient (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_coefficient > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_coefficient_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_coefficient_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_occupation (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_occupation > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_energy (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_energy > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_spin (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_spin > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_overlap (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_overlap > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_kinetic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_kinetic > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_potential_n_e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_potential_n_e > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_ecp (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_ecp > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_core_hamiltonian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_core_hamiltonian > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_overlap_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_overlap_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_kinetic_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_kinetic_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_potential_n_e_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_potential_n_e_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_ecp_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_ecp_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_1e_int_core_hamiltonian_im (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->rank_mo_1e_int_core_hamiltonian_im > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_1e (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rank_rdm_1e > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_1e_up (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rank_rdm_1e_up > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_1e_dn (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rank_rdm_1e_dn > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_cell_a (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->rank_cell_a > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_cell_b (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->rank_cell_b > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_cell_c (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->rank_cell_c > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_pbc_k_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; pbc_t* const pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; if (pbc->rank_pbc_k_point > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_qmc_point (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->rank_qmc_point > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_qmc_psi (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->rank_qmc_psi > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_qmc_e_loc (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->rank_qmc_e_loc > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_code (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->rank_metadata_code > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_author (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->rank_metadata_author > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->rank_nucleus_label > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_class (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_class > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_symmetry (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->rank_mo_symmetry > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_state_label (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; state_t* const state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; if (state->rank_state_label > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_2e_int_eri(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The ao_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_file_name[256] = "/ao_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_2e_int_eri_lr(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The ao_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_lr_file_name[256] = "/ao_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_lr_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_2e_int_eri(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The mo_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_file_name[256] = "/mo_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_2e_int_eri_lr(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The mo_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_lr_file_name[256] = "/mo_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_lr_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_csf_det_coefficient(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The csf_det_coefficient.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char csf_det_coefficient_file_name[256] = "/csf_det_coefficient.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, csf_det_coefficient_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_det_coefficient_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_2e(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_file_name[256] = "/rdm_2e.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_2e_upup(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_upup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_upup_file_name[256] = "/rdm_2e_upup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_upup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_upup_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_2e_dndn(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_dndn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dndn_file_name[256] = "/rdm_2e_dndn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dndn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dndn_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_2e_updn(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_updn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_updn_file_name[256] = "/rdm_2e_updn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_updn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_updn_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_rdm_2e_dnup(trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_dnup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dnup_file_name[256] = "/rdm_2e_dnup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dnup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dnup_file_name)); /* Check the return code of access function to determine whether the file with sparse data exists or not */ if (access(file_full_path, F_OK) == 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_code_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_code_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_author_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_author_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_unsafe (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_unsafe_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_electron_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; if (electron->electron_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_electron_up_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; if (electron->electron_up_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_electron_dn_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; if (electron->electron_dn_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus_repulsion (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_repulsion_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ecp_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ecp_t* ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_prim_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_prim_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_shell_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_shell_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_cartesian (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->ao_cartesian_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_ao_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->ao_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_determinant_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; determinant_t* determinant = trexio_text_read_determinant((trexio_text_t*) file); if (determinant == NULL) return TREXIO_FAILURE; if (determinant->determinant_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_csf_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; csf_t* csf = trexio_text_read_csf((trexio_text_t*) file); if (csf == NULL) return TREXIO_FAILURE; if (csf->csf_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_state_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; state_t* state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; if (state->state_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_pbc_periodic (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; pbc_t* pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; if (pbc->pbc_periodic_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_qmc_num (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; qmc_t* qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->qmc_num_isSet == true){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_package_version (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->len_metadata_package_version > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_metadata_description (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->len_metadata_description > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_nucleus_point_group (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->len_nucleus_point_group > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_basis_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->len_basis_type > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_has_mo_type (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->len_mo_type > 0){ return TREXIO_SUCCESS; } else { return TREXIO_HAS_NOT; } } trexio_exit_code trexio_text_read_nucleus_charge (trexio_t* const file, double* const nucleus_charge, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (rank != nucleus->rank_nucleus_charge) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_nucleus_charge[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; inucleus_charge[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_nucleus_coord (trexio_t* const file, double* const nucleus_coord, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (rank != nucleus->rank_nucleus_coord) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_nucleus_coord[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; inucleus_coord[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_max_ang_mom_plus_1 (trexio_t* const file, int64_t* const ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_max_ang_mom_plus_1) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_max_ang_mom_plus_1[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_max_ang_mom_plus_1[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_z_core (trexio_t* const file, int64_t* const ecp_z_core, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_z_core) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_z_core[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_z_core[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_ang_mom (trexio_t* const file, int64_t* const ecp_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_ang_mom) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_ang_mom[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_ang_mom[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_nucleus_index (trexio_t* const file, int64_t* const ecp_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_nucleus_index) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_nucleus_index[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_nucleus_index[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_exponent (trexio_t* const file, double* const ecp_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_exponent) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_exponent[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_exponent[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_coefficient (trexio_t* const file, double* const ecp_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_coefficient) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_coefficient[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_coefficient[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_power (trexio_t* const file, int64_t* const ecp_power, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (rank != ecp->rank_ecp_power) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ecp_power[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iecp_power[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_nucleus_index (trexio_t* const file, int64_t* const basis_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_nucleus_index) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_nucleus_index[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_nucleus_index[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_shell_ang_mom (trexio_t* const file, int64_t* const basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_shell_ang_mom) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_shell_ang_mom[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_shell_ang_mom[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_shell_factor (trexio_t* const file, double* const basis_shell_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_shell_factor) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_shell_factor[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_shell_factor[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_shell_index (trexio_t* const file, int64_t* const basis_shell_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_shell_index) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_shell_index[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_shell_index[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_exponent (trexio_t* const file, double* const basis_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_exponent) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_exponent[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_exponent[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_coefficient (trexio_t* const file, double* const basis_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_coefficient) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_coefficient[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_coefficient[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_prim_factor (trexio_t* const file, double* const basis_prim_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (rank != basis->rank_basis_prim_factor) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_basis_prim_factor[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ibasis_prim_factor[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_shell (trexio_t* const file, int64_t* const ao_shell, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (rank != ao->rank_ao_shell) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_shell[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_shell[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_normalization (trexio_t* const file, double* const ao_normalization, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (rank != ao->rank_ao_normalization) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_normalization[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_normalization[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_overlap (trexio_t* const file, double* const ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_overlap) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_overlap[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_overlap[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_kinetic (trexio_t* const file, double* const ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_kinetic) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_kinetic[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_kinetic[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_potential_n_e (trexio_t* const file, double* const ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_potential_n_e) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_potential_n_e[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_potential_n_e[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_ecp (trexio_t* const file, double* const ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_ecp) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_ecp[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_ecp[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_core_hamiltonian (trexio_t* const file, double* const ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_core_hamiltonian) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_core_hamiltonian[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_core_hamiltonian[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_overlap_im (trexio_t* const file, double* const ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_overlap_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_overlap_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_overlap_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_kinetic_im (trexio_t* const file, double* const ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_kinetic_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_kinetic_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_kinetic_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_potential_n_e_im (trexio_t* const file, double* const ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_potential_n_e_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_potential_n_e_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_potential_n_e_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_ecp_im (trexio_t* const file, double* const ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_ecp_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_ecp_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_ecp_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_1e_int_core_hamiltonian_im (trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (rank != ao_1e_int->rank_ao_1e_int_core_hamiltonian_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_ao_1e_int_core_hamiltonian_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iao_1e_int_core_hamiltonian_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_coefficient (trexio_t* const file, double* const mo_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_coefficient) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_coefficient[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_coefficient[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_coefficient_im (trexio_t* const file, double* const mo_coefficient_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_coefficient_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_coefficient_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_coefficient_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_occupation (trexio_t* const file, double* const mo_occupation, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_occupation) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_occupation[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_occupation[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_energy (trexio_t* const file, double* const mo_energy, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_energy) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_energy[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_energy[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_spin (trexio_t* const file, int64_t* const mo_spin, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_spin) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_spin[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_spin[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_overlap (trexio_t* const file, double* const mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_overlap) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_overlap[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_overlap[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_kinetic (trexio_t* const file, double* const mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_kinetic) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_kinetic[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_kinetic[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_potential_n_e (trexio_t* const file, double* const mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_potential_n_e) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_potential_n_e[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_potential_n_e[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_ecp (trexio_t* const file, double* const mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_ecp) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_ecp[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_ecp[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_core_hamiltonian (trexio_t* const file, double* const mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_core_hamiltonian) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_core_hamiltonian[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_core_hamiltonian[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_overlap_im (trexio_t* const file, double* const mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_overlap_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_overlap_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_overlap_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_kinetic_im (trexio_t* const file, double* const mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_kinetic_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_kinetic_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_kinetic_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_potential_n_e_im (trexio_t* const file, double* const mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_potential_n_e_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_potential_n_e_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_potential_n_e_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_ecp_im (trexio_t* const file, double* const mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_ecp_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_ecp_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_ecp_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_1e_int_core_hamiltonian_im (trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (rank != mo_1e_int->rank_mo_1e_int_core_hamiltonian_im) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_mo_1e_int_core_hamiltonian_im[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; imo_1e_int_core_hamiltonian_im[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_1e (trexio_t* const file, double* const rdm_1e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rank != rdm->rank_rdm_1e) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_rdm_1e[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; irdm_1e[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_1e_up (trexio_t* const file, double* const rdm_1e_up, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rank != rdm->rank_rdm_1e_up) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_rdm_1e_up[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; irdm_1e_up[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_1e_dn (trexio_t* const file, double* const rdm_1e_dn, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rank != rdm->rank_rdm_1e_dn) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_rdm_1e_dn[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; irdm_1e_dn[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_cell_a (trexio_t* const file, double* const cell_a, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_a == NULL) return TREXIO_INVALID_ARG_2; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (rank != cell->rank_cell_a) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_cell_a[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; icell_a[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_cell_b (trexio_t* const file, double* const cell_b, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_b == NULL) return TREXIO_INVALID_ARG_2; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (rank != cell->rank_cell_b) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_cell_b[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; icell_b[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_cell_c (trexio_t* const file, double* const cell_c, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_c == NULL) return TREXIO_INVALID_ARG_2; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (rank != cell->rank_cell_c) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_cell_c[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; icell_c[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_pbc_k_point (trexio_t* const file, double* const pbc_k_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; pbc_t* const pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; if (rank != pbc->rank_pbc_k_point) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_pbc_k_point[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; ipbc_k_point[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_qmc_point (trexio_t* const file, double* const qmc_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (rank != qmc->rank_qmc_point) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_qmc_point[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iqmc_point[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_qmc_psi (trexio_t* const file, double* const qmc_psi, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (rank != qmc->rank_qmc_psi) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_qmc_psi[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iqmc_psi[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_qmc_e_loc (trexio_t* const file, double* const qmc_e_loc, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (rank != qmc->rank_qmc_e_loc) return TREXIO_INVALID_ARG_3; uint64_t dim_size = 1; for (uint32_t i=0; idims_qmc_e_loc[i]) return TREXIO_INVALID_ARG_4; dim_size *= dims[i]; } for (uint64_t i=0 ; iqmc_e_loc[i]; } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_code (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (rank != metadata->rank_metadata_code) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_metadata_code[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; imetadata_code[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_author (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (rank != metadata->rank_metadata_author) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_metadata_author[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; imetadata_author[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_nucleus_label (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (rank != nucleus->rank_nucleus_label) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_nucleus_label[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; inucleus_label[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_class (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_class) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_mo_class[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; imo_class[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_symmetry (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (rank != mo->rank_mo_symmetry) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_mo_symmetry[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; imo_symmetry[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_state_label (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; state_t* const state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; if (rank != state->rank_state_label) return TREXIO_INVALID_ARG_3; for (uint32_t i=0 ; idims_state_label[i]) return TREXIO_INVALID_ARG_4; } strcpy(dset, ""); for (uint64_t i=0 ; istate_label[i], max_str_len); strcat(dset, TREXIO_DELIM); } return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The ao_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_file_name[256] = "/ao_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_2e_int_eri_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The ao_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_file_name[256] = "/ao_2e_int_eri.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The ao_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_lr_file_name[256] = "/ao_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_lr_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The ao_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_lr_file_name[256] = "/ao_2e_int_eri_lr.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_lr_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The mo_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_file_name[256] = "/mo_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_2e_int_eri_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The mo_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_file_name[256] = "/mo_2e_int_eri.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The mo_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_lr_file_name[256] = "/mo_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_lr_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The mo_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_lr_file_name[256] = "/mo_2e_int_eri_lr.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_lr_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The csf_det_coefficient.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char csf_det_coefficient_file_name[256] = "/csf_det_coefficient.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, csf_det_coefficient_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_det_coefficient_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 33; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 37; // 49 for 4 indices } else { line_length = 47; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %lf", index_sparse + 2*i, index_sparse + 2*i + 1, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_csf_det_coefficient_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The csf_det_coefficient.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char csf_det_coefficient_file_name[256] = "/csf_det_coefficient.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, csf_det_coefficient_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_det_coefficient_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The rdm_2e.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_file_name[256] = "/rdm_2e.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_file_name[256] = "/rdm_2e.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The rdm_2e_upup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_upup_file_name[256] = "/rdm_2e_upup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_upup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_upup_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_upup_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_upup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_upup_file_name[256] = "/rdm_2e_upup.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_upup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_upup_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The rdm_2e_dndn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dndn_file_name[256] = "/rdm_2e_dndn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dndn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dndn_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_dndn_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_dndn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dndn_file_name[256] = "/rdm_2e_dndn.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dndn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dndn_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The rdm_2e_updn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_updn_file_name[256] = "/rdm_2e_updn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_updn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_updn_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_updn_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_updn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_updn_file_name[256] = "/rdm_2e_updn.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_updn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_updn_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, int64_t* const eof_read_size, int32_t* const index_sparse, double* const value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; /* Build the name of the file with sparse data. The rdm_2e_dnup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dnup_file_name[256] = "/rdm_2e_dnup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dnup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dnup_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char */ uint64_t line_length = 0UL; /* Determine the line length depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices } else { line_length = 69; //69 for 4 indices } /* Offset in the file according to the provided value of offset_file and optimal line_length */ fseek(f, (long) offset_file * line_length, SEEK_SET); /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; char buffer[1024]; uint64_t count = 0UL; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { memset(buffer, 0, sizeof(buffer)); if (fgets(buffer, 1023, f) == NULL){ fclose(f); *eof_read_size = count; return TREXIO_END; } else { rc = sscanf(buffer, "%" SCNd32 " %" SCNd32 " %" SCNd32 " %" SCNd32 " %lf", index_sparse + 4*i, index_sparse + 4*i + 1, index_sparse + 4*i + 2, index_sparse + 4*i + 3, value_sparse + i); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } count += 1UL; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_rdm_2e_dnup_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data. The rdm_2e_dnup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dnup_file_name[256] = "/rdm_2e_dnup.txt.size"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dnup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dnup_file_name)); /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ FILE* f = fopen(file_full_path, "r"); if (f == NULL) return TREXIO_FILE_ERROR; /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */ int rc; int64_t size_item, offset_item, size_accum=0L; /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */ while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) { /* Check that summation will not overflow the int64_t value */ if (INT64_MAX - size_accum > size_item) { size_accum += size_item; } else { fclose(f); *size_max = -1L; return TREXIO_INT_SIZE_OVERFLOW; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Overwrite the value at the input address and return TREXIO_SUCCESS */ *size_max = size_accum; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_package_version (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; strncpy(str, metadata->metadata_package_version, max_str_len); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_description (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; strncpy(str, metadata->metadata_description, max_str_len); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_nucleus_point_group (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; strncpy(str, nucleus->nucleus_point_group, max_str_len); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_type (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; strncpy(str, basis->basis_type, max_str_len); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_type (trexio_t* const file, char* const str, const uint32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; strncpy(str, mo->mo_type, max_str_len); return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_code_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; *num = metadata->metadata_code_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_author_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; *num = metadata->metadata_author_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_metadata_unsafe (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; *num = metadata->metadata_unsafe; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_electron_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; *num = electron->electron_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_electron_up_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; *num = electron->electron_up_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_electron_dn_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; *num = electron->electron_dn_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_nucleus_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; *num = nucleus->nucleus_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_nucleus_repulsion (trexio_t* const file, double* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; *num = nucleus->nucleus_repulsion; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ecp_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; ecp_t* ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; *num = ecp->ecp_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_prim_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; *num = basis->basis_prim_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_basis_shell_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; *num = basis->basis_shell_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_cartesian (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; *num = ao->ao_cartesian; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_ao_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; *num = ao->ao_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_mo_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; mo_t* mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; *num = mo->mo_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_determinant_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; determinant_t* determinant = trexio_text_read_determinant((trexio_text_t*) file); if (determinant == NULL) return TREXIO_FAILURE; *num = determinant->determinant_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_csf_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; csf_t* csf = trexio_text_read_csf((trexio_text_t*) file); if (csf == NULL) return TREXIO_FAILURE; *num = csf->csf_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_state_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; state_t* state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; *num = state->state_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_pbc_periodic (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; pbc_t* pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; *num = pbc->pbc_periodic; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_read_qmc_num (trexio_t* const file, int64_t* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (num == NULL) return TREXIO_INVALID_ARG_2; qmc_t* qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; *num = qmc->qmc_num; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_charge (trexio_t* const file, const double* nucleus_charge, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_charge == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_charge != NULL) { FREE(nucleus->nucleus_charge); } nucleus->rank_nucleus_charge = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_nucleus_charge; ++i){ nucleus->dims_nucleus_charge[i] = dims[i]; dim_size *= dims[i]; } nucleus->nucleus_charge = CALLOC(dim_size, double); for (uint64_t i=0 ; inucleus_charge[i] = nucleus_charge[i]; } nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_coord (trexio_t* const file, const double* nucleus_coord, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (nucleus_coord == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_coord != NULL) { FREE(nucleus->nucleus_coord); } nucleus->rank_nucleus_coord = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_nucleus_coord; ++i){ nucleus->dims_nucleus_coord[i] = dims[i]; dim_size *= dims[i]; } nucleus->nucleus_coord = CALLOC(dim_size, double); for (uint64_t i=0 ; inucleus_coord[i] = nucleus_coord[i]; } nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_max_ang_mom_plus_1 (trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_max_ang_mom_plus_1 == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_max_ang_mom_plus_1 != NULL) { FREE(ecp->ecp_max_ang_mom_plus_1); } ecp->rank_ecp_max_ang_mom_plus_1 = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_max_ang_mom_plus_1; ++i){ ecp->dims_ecp_max_ang_mom_plus_1[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_max_ang_mom_plus_1 = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iecp_max_ang_mom_plus_1[i] = ecp_max_ang_mom_plus_1[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_z_core (trexio_t* const file, const int64_t* ecp_z_core, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_z_core == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_z_core != NULL) { FREE(ecp->ecp_z_core); } ecp->rank_ecp_z_core = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_z_core; ++i){ ecp->dims_ecp_z_core[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_z_core = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iecp_z_core[i] = ecp_z_core[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_ang_mom (trexio_t* const file, const int64_t* ecp_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_ang_mom != NULL) { FREE(ecp->ecp_ang_mom); } ecp->rank_ecp_ang_mom = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_ang_mom; ++i){ ecp->dims_ecp_ang_mom[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_ang_mom = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iecp_ang_mom[i] = ecp_ang_mom[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_nucleus_index (trexio_t* const file, const int64_t* ecp_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_nucleus_index != NULL) { FREE(ecp->ecp_nucleus_index); } ecp->rank_ecp_nucleus_index = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_nucleus_index; ++i){ ecp->dims_ecp_nucleus_index[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_nucleus_index = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iecp_nucleus_index[i] = ecp_nucleus_index[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_exponent (trexio_t* const file, const double* ecp_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_exponent == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_exponent != NULL) { FREE(ecp->ecp_exponent); } ecp->rank_ecp_exponent = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_exponent; ++i){ ecp->dims_ecp_exponent[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_exponent = CALLOC(dim_size, double); for (uint64_t i=0 ; iecp_exponent[i] = ecp_exponent[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_coefficient (trexio_t* const file, const double* ecp_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_coefficient != NULL) { FREE(ecp->ecp_coefficient); } ecp->rank_ecp_coefficient = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_coefficient; ++i){ ecp->dims_ecp_coefficient[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_coefficient = CALLOC(dim_size, double); for (uint64_t i=0 ; iecp_coefficient[i] = ecp_coefficient[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_power (trexio_t* const file, const int64_t* ecp_power, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ecp_power == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* const ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; if (ecp->ecp_power != NULL) { FREE(ecp->ecp_power); } ecp->rank_ecp_power = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ecp_power; ++i){ ecp->dims_ecp_power[i] = dims[i]; dim_size *= dims[i]; } ecp->ecp_power = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iecp_power[i] = ecp_power[i]; } ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_nucleus_index (trexio_t* const file, const int64_t* basis_nucleus_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_nucleus_index == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_nucleus_index != NULL) { FREE(basis->basis_nucleus_index); } basis->rank_basis_nucleus_index = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_nucleus_index; ++i){ basis->dims_basis_nucleus_index[i] = dims[i]; dim_size *= dims[i]; } basis->basis_nucleus_index = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; ibasis_nucleus_index[i] = basis_nucleus_index[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_shell_ang_mom (trexio_t* const file, const int64_t* basis_shell_ang_mom, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_ang_mom == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_shell_ang_mom != NULL) { FREE(basis->basis_shell_ang_mom); } basis->rank_basis_shell_ang_mom = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_shell_ang_mom; ++i){ basis->dims_basis_shell_ang_mom[i] = dims[i]; dim_size *= dims[i]; } basis->basis_shell_ang_mom = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; ibasis_shell_ang_mom[i] = basis_shell_ang_mom[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_shell_factor (trexio_t* const file, const double* basis_shell_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_factor == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_shell_factor != NULL) { FREE(basis->basis_shell_factor); } basis->rank_basis_shell_factor = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_shell_factor; ++i){ basis->dims_basis_shell_factor[i] = dims[i]; dim_size *= dims[i]; } basis->basis_shell_factor = CALLOC(dim_size, double); for (uint64_t i=0 ; ibasis_shell_factor[i] = basis_shell_factor[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_shell_index (trexio_t* const file, const int64_t* basis_shell_index, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_shell_index == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_shell_index != NULL) { FREE(basis->basis_shell_index); } basis->rank_basis_shell_index = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_shell_index; ++i){ basis->dims_basis_shell_index[i] = dims[i]; dim_size *= dims[i]; } basis->basis_shell_index = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; ibasis_shell_index[i] = basis_shell_index[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_exponent (trexio_t* const file, const double* basis_exponent, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_exponent == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_exponent != NULL) { FREE(basis->basis_exponent); } basis->rank_basis_exponent = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_exponent; ++i){ basis->dims_basis_exponent[i] = dims[i]; dim_size *= dims[i]; } basis->basis_exponent = CALLOC(dim_size, double); for (uint64_t i=0 ; ibasis_exponent[i] = basis_exponent[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_coefficient (trexio_t* const file, const double* basis_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_coefficient != NULL) { FREE(basis->basis_coefficient); } basis->rank_basis_coefficient = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_coefficient; ++i){ basis->dims_basis_coefficient[i] = dims[i]; dim_size *= dims[i]; } basis->basis_coefficient = CALLOC(dim_size, double); for (uint64_t i=0 ; ibasis_coefficient[i] = basis_coefficient[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_prim_factor (trexio_t* const file, const double* basis_prim_factor, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (basis_prim_factor == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_prim_factor != NULL) { FREE(basis->basis_prim_factor); } basis->rank_basis_prim_factor = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_basis_prim_factor; ++i){ basis->dims_basis_prim_factor[i] = dims[i]; dim_size *= dims[i]; } basis->basis_prim_factor = CALLOC(dim_size, double); for (uint64_t i=0 ; ibasis_prim_factor[i] = basis_prim_factor[i]; } basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_shell (trexio_t* const file, const int64_t* ao_shell, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_shell == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->ao_shell != NULL) { FREE(ao->ao_shell); } ao->rank_ao_shell = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_shell; ++i){ ao->dims_ao_shell[i] = dims[i]; dim_size *= dims[i]; } ao->ao_shell = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; iao_shell[i] = ao_shell[i]; } ao->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_normalization (trexio_t* const file, const double* ao_normalization, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_normalization == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_t* const ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; if (ao->ao_normalization != NULL) { FREE(ao->ao_normalization); } ao->rank_ao_normalization = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_normalization; ++i){ ao->dims_ao_normalization[i] = dims[i]; dim_size *= dims[i]; } ao->ao_normalization = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_normalization[i] = ao_normalization[i]; } ao->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_overlap (trexio_t* const file, const double* ao_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_overlap != NULL) { FREE(ao_1e_int->ao_1e_int_overlap); } ao_1e_int->rank_ao_1e_int_overlap = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_overlap; ++i){ ao_1e_int->dims_ao_1e_int_overlap[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_overlap = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_overlap[i] = ao_1e_int_overlap[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_kinetic (trexio_t* const file, const double* ao_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_kinetic != NULL) { FREE(ao_1e_int->ao_1e_int_kinetic); } ao_1e_int->rank_ao_1e_int_kinetic = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_kinetic; ++i){ ao_1e_int->dims_ao_1e_int_kinetic[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_kinetic = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_kinetic[i] = ao_1e_int_kinetic[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_potential_n_e (trexio_t* const file, const double* ao_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_potential_n_e != NULL) { FREE(ao_1e_int->ao_1e_int_potential_n_e); } ao_1e_int->rank_ao_1e_int_potential_n_e = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_potential_n_e; ++i){ ao_1e_int->dims_ao_1e_int_potential_n_e[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_potential_n_e = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_potential_n_e[i] = ao_1e_int_potential_n_e[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_ecp (trexio_t* const file, const double* ao_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_ecp != NULL) { FREE(ao_1e_int->ao_1e_int_ecp); } ao_1e_int->rank_ao_1e_int_ecp = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_ecp; ++i){ ao_1e_int->dims_ao_1e_int_ecp[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_ecp = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_ecp[i] = ao_1e_int_ecp[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_core_hamiltonian (trexio_t* const file, const double* ao_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_core_hamiltonian != NULL) { FREE(ao_1e_int->ao_1e_int_core_hamiltonian); } ao_1e_int->rank_ao_1e_int_core_hamiltonian = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_core_hamiltonian; ++i){ ao_1e_int->dims_ao_1e_int_core_hamiltonian[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_core_hamiltonian = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_core_hamiltonian[i] = ao_1e_int_core_hamiltonian[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_overlap_im (trexio_t* const file, const double* ao_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_overlap_im != NULL) { FREE(ao_1e_int->ao_1e_int_overlap_im); } ao_1e_int->rank_ao_1e_int_overlap_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_overlap_im; ++i){ ao_1e_int->dims_ao_1e_int_overlap_im[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_overlap_im = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_overlap_im[i] = ao_1e_int_overlap_im[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_kinetic_im (trexio_t* const file, const double* ao_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_kinetic_im != NULL) { FREE(ao_1e_int->ao_1e_int_kinetic_im); } ao_1e_int->rank_ao_1e_int_kinetic_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_kinetic_im; ++i){ ao_1e_int->dims_ao_1e_int_kinetic_im[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_kinetic_im = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_kinetic_im[i] = ao_1e_int_kinetic_im[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_potential_n_e_im (trexio_t* const file, const double* ao_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_potential_n_e_im != NULL) { FREE(ao_1e_int->ao_1e_int_potential_n_e_im); } ao_1e_int->rank_ao_1e_int_potential_n_e_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_potential_n_e_im; ++i){ ao_1e_int->dims_ao_1e_int_potential_n_e_im[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_potential_n_e_im = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_potential_n_e_im[i] = ao_1e_int_potential_n_e_im[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_ecp_im (trexio_t* const file, const double* ao_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_ecp_im != NULL) { FREE(ao_1e_int->ao_1e_int_ecp_im); } ao_1e_int->rank_ao_1e_int_ecp_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_ecp_im; ++i){ ao_1e_int->dims_ao_1e_int_ecp_im[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_ecp_im = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_ecp_im[i] = ao_1e_int_ecp_im[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_1e_int_core_hamiltonian_im (trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (ao_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; ao_1e_int_t* const ao_1e_int = trexio_text_read_ao_1e_int((trexio_text_t*) file); if (ao_1e_int == NULL) return TREXIO_FAILURE; if (ao_1e_int->ao_1e_int_core_hamiltonian_im != NULL) { FREE(ao_1e_int->ao_1e_int_core_hamiltonian_im); } ao_1e_int->rank_ao_1e_int_core_hamiltonian_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_ao_1e_int_core_hamiltonian_im; ++i){ ao_1e_int->dims_ao_1e_int_core_hamiltonian_im[i] = dims[i]; dim_size *= dims[i]; } ao_1e_int->ao_1e_int_core_hamiltonian_im = CALLOC(dim_size, double); for (uint64_t i=0 ; iao_1e_int_core_hamiltonian_im[i] = ao_1e_int_core_hamiltonian_im[i]; } ao_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_coefficient (trexio_t* const file, const double* mo_coefficient, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_coefficient != NULL) { FREE(mo->mo_coefficient); } mo->rank_mo_coefficient = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_coefficient; ++i){ mo->dims_mo_coefficient[i] = dims[i]; dim_size *= dims[i]; } mo->mo_coefficient = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_coefficient[i] = mo_coefficient[i]; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_coefficient_im (trexio_t* const file, const double* mo_coefficient_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_coefficient_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_coefficient_im != NULL) { FREE(mo->mo_coefficient_im); } mo->rank_mo_coefficient_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_coefficient_im; ++i){ mo->dims_mo_coefficient_im[i] = dims[i]; dim_size *= dims[i]; } mo->mo_coefficient_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_coefficient_im[i] = mo_coefficient_im[i]; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_occupation (trexio_t* const file, const double* mo_occupation, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_occupation == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_occupation != NULL) { FREE(mo->mo_occupation); } mo->rank_mo_occupation = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_occupation; ++i){ mo->dims_mo_occupation[i] = dims[i]; dim_size *= dims[i]; } mo->mo_occupation = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_occupation[i] = mo_occupation[i]; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_energy (trexio_t* const file, const double* mo_energy, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_energy == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_energy != NULL) { FREE(mo->mo_energy); } mo->rank_mo_energy = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_energy; ++i){ mo->dims_mo_energy[i] = dims[i]; dim_size *= dims[i]; } mo->mo_energy = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_energy[i] = mo_energy[i]; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_spin (trexio_t* const file, const int64_t* mo_spin, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_spin == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_spin != NULL) { FREE(mo->mo_spin); } mo->rank_mo_spin = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_spin; ++i){ mo->dims_mo_spin[i] = dims[i]; dim_size *= dims[i]; } mo->mo_spin = CALLOC(dim_size, int64_t); for (uint64_t i=0 ; imo_spin[i] = mo_spin[i]; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_overlap (trexio_t* const file, const double* mo_1e_int_overlap, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_overlap != NULL) { FREE(mo_1e_int->mo_1e_int_overlap); } mo_1e_int->rank_mo_1e_int_overlap = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_overlap; ++i){ mo_1e_int->dims_mo_1e_int_overlap[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_overlap = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_overlap[i] = mo_1e_int_overlap[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_kinetic (trexio_t* const file, const double* mo_1e_int_kinetic, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_kinetic != NULL) { FREE(mo_1e_int->mo_1e_int_kinetic); } mo_1e_int->rank_mo_1e_int_kinetic = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_kinetic; ++i){ mo_1e_int->dims_mo_1e_int_kinetic[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_kinetic = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_kinetic[i] = mo_1e_int_kinetic[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_potential_n_e (trexio_t* const file, const double* mo_1e_int_potential_n_e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_potential_n_e != NULL) { FREE(mo_1e_int->mo_1e_int_potential_n_e); } mo_1e_int->rank_mo_1e_int_potential_n_e = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_potential_n_e; ++i){ mo_1e_int->dims_mo_1e_int_potential_n_e[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_potential_n_e = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_potential_n_e[i] = mo_1e_int_potential_n_e[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_ecp (trexio_t* const file, const double* mo_1e_int_ecp, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_ecp != NULL) { FREE(mo_1e_int->mo_1e_int_ecp); } mo_1e_int->rank_mo_1e_int_ecp = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_ecp; ++i){ mo_1e_int->dims_mo_1e_int_ecp[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_ecp = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_ecp[i] = mo_1e_int_ecp[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_core_hamiltonian (trexio_t* const file, const double* mo_1e_int_core_hamiltonian, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_core_hamiltonian != NULL) { FREE(mo_1e_int->mo_1e_int_core_hamiltonian); } mo_1e_int->rank_mo_1e_int_core_hamiltonian = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_core_hamiltonian; ++i){ mo_1e_int->dims_mo_1e_int_core_hamiltonian[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_core_hamiltonian = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_core_hamiltonian[i] = mo_1e_int_core_hamiltonian[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_overlap_im (trexio_t* const file, const double* mo_1e_int_overlap_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_overlap_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_overlap_im != NULL) { FREE(mo_1e_int->mo_1e_int_overlap_im); } mo_1e_int->rank_mo_1e_int_overlap_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_overlap_im; ++i){ mo_1e_int->dims_mo_1e_int_overlap_im[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_overlap_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_overlap_im[i] = mo_1e_int_overlap_im[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_kinetic_im (trexio_t* const file, const double* mo_1e_int_kinetic_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_kinetic_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_kinetic_im != NULL) { FREE(mo_1e_int->mo_1e_int_kinetic_im); } mo_1e_int->rank_mo_1e_int_kinetic_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_kinetic_im; ++i){ mo_1e_int->dims_mo_1e_int_kinetic_im[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_kinetic_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_kinetic_im[i] = mo_1e_int_kinetic_im[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_potential_n_e_im (trexio_t* const file, const double* mo_1e_int_potential_n_e_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_potential_n_e_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_potential_n_e_im != NULL) { FREE(mo_1e_int->mo_1e_int_potential_n_e_im); } mo_1e_int->rank_mo_1e_int_potential_n_e_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_potential_n_e_im; ++i){ mo_1e_int->dims_mo_1e_int_potential_n_e_im[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_potential_n_e_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_potential_n_e_im[i] = mo_1e_int_potential_n_e_im[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_ecp_im (trexio_t* const file, const double* mo_1e_int_ecp_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_ecp_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_ecp_im != NULL) { FREE(mo_1e_int->mo_1e_int_ecp_im); } mo_1e_int->rank_mo_1e_int_ecp_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_ecp_im; ++i){ mo_1e_int->dims_mo_1e_int_ecp_im[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_ecp_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_ecp_im[i] = mo_1e_int_ecp_im[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_1e_int_core_hamiltonian_im (trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (mo_1e_int_core_hamiltonian_im == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_1e_int_t* const mo_1e_int = trexio_text_read_mo_1e_int((trexio_text_t*) file); if (mo_1e_int == NULL) return TREXIO_FAILURE; if (mo_1e_int->mo_1e_int_core_hamiltonian_im != NULL) { FREE(mo_1e_int->mo_1e_int_core_hamiltonian_im); } mo_1e_int->rank_mo_1e_int_core_hamiltonian_im = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_mo_1e_int_core_hamiltonian_im; ++i){ mo_1e_int->dims_mo_1e_int_core_hamiltonian_im[i] = dims[i]; dim_size *= dims[i]; } mo_1e_int->mo_1e_int_core_hamiltonian_im = CALLOC(dim_size, double); for (uint64_t i=0 ; imo_1e_int_core_hamiltonian_im[i] = mo_1e_int_core_hamiltonian_im[i]; } mo_1e_int->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_1e (trexio_t* const file, const double* rdm_1e, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rdm_1e != NULL) { FREE(rdm->rdm_1e); } rdm->rank_rdm_1e = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_rdm_1e; ++i){ rdm->dims_rdm_1e[i] = dims[i]; dim_size *= dims[i]; } rdm->rdm_1e = CALLOC(dim_size, double); for (uint64_t i=0 ; irdm_1e[i] = rdm_1e[i]; } rdm->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_1e_up (trexio_t* const file, const double* rdm_1e_up, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_up == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rdm_1e_up != NULL) { FREE(rdm->rdm_1e_up); } rdm->rank_rdm_1e_up = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_rdm_1e_up; ++i){ rdm->dims_rdm_1e_up[i] = dims[i]; dim_size *= dims[i]; } rdm->rdm_1e_up = CALLOC(dim_size, double); for (uint64_t i=0 ; irdm_1e_up[i] = rdm_1e_up[i]; } rdm->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_1e_dn (trexio_t* const file, const double* rdm_1e_dn, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (rdm_1e_dn == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; rdm_t* const rdm = trexio_text_read_rdm((trexio_text_t*) file); if (rdm == NULL) return TREXIO_FAILURE; if (rdm->rdm_1e_dn != NULL) { FREE(rdm->rdm_1e_dn); } rdm->rank_rdm_1e_dn = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_rdm_1e_dn; ++i){ rdm->dims_rdm_1e_dn[i] = dims[i]; dim_size *= dims[i]; } rdm->rdm_1e_dn = CALLOC(dim_size, double); for (uint64_t i=0 ; irdm_1e_dn[i] = rdm_1e_dn[i]; } rdm->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_cell_a (trexio_t* const file, const double* cell_a, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_a == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->cell_a != NULL) { FREE(cell->cell_a); } cell->rank_cell_a = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_cell_a; ++i){ cell->dims_cell_a[i] = dims[i]; dim_size *= dims[i]; } cell->cell_a = CALLOC(dim_size, double); for (uint64_t i=0 ; icell_a[i] = cell_a[i]; } cell->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_cell_b (trexio_t* const file, const double* cell_b, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_b == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->cell_b != NULL) { FREE(cell->cell_b); } cell->rank_cell_b = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_cell_b; ++i){ cell->dims_cell_b[i] = dims[i]; dim_size *= dims[i]; } cell->cell_b = CALLOC(dim_size, double); for (uint64_t i=0 ; icell_b[i] = cell_b[i]; } cell->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_cell_c (trexio_t* const file, const double* cell_c, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (cell_c == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; cell_t* const cell = trexio_text_read_cell((trexio_text_t*) file); if (cell == NULL) return TREXIO_FAILURE; if (cell->cell_c != NULL) { FREE(cell->cell_c); } cell->rank_cell_c = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_cell_c; ++i){ cell->dims_cell_c[i] = dims[i]; dim_size *= dims[i]; } cell->cell_c = CALLOC(dim_size, double); for (uint64_t i=0 ; icell_c[i] = cell_c[i]; } cell->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_pbc_k_point (trexio_t* const file, const double* pbc_k_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (pbc_k_point == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; pbc_t* const pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; if (pbc->pbc_k_point != NULL) { FREE(pbc->pbc_k_point); } pbc->rank_pbc_k_point = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_pbc_k_point; ++i){ pbc->dims_pbc_k_point[i] = dims[i]; dim_size *= dims[i]; } pbc->pbc_k_point = CALLOC(dim_size, double); for (uint64_t i=0 ; ipbc_k_point[i] = pbc_k_point[i]; } pbc->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_qmc_point (trexio_t* const file, const double* qmc_point, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_point == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->qmc_point != NULL) { FREE(qmc->qmc_point); } qmc->rank_qmc_point = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_qmc_point; ++i){ qmc->dims_qmc_point[i] = dims[i]; dim_size *= dims[i]; } qmc->qmc_point = CALLOC(dim_size, double); for (uint64_t i=0 ; iqmc_point[i] = qmc_point[i]; } qmc->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_qmc_psi (trexio_t* const file, const double* qmc_psi, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_psi == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->qmc_psi != NULL) { FREE(qmc->qmc_psi); } qmc->rank_qmc_psi = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_qmc_psi; ++i){ qmc->dims_qmc_psi[i] = dims[i]; dim_size *= dims[i]; } qmc->qmc_psi = CALLOC(dim_size, double); for (uint64_t i=0 ; iqmc_psi[i] = qmc_psi[i]; } qmc->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_qmc_e_loc (trexio_t* const file, const double* qmc_e_loc, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (qmc_e_loc == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; qmc_t* const qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; if (qmc->qmc_e_loc != NULL) { FREE(qmc->qmc_e_loc); } qmc->rank_qmc_e_loc = rank; uint64_t dim_size = 1; for (uint32_t i=0; irank_qmc_e_loc; ++i){ qmc->dims_qmc_e_loc[i] = dims[i]; dim_size *= dims[i]; } qmc->qmc_e_loc = CALLOC(dim_size, double); for (uint64_t i=0 ; iqmc_e_loc[i] = qmc_e_loc[i]; } qmc->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_code (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_code != NULL) { if (metadata->rank_metadata_code != 0) FREE(metadata->metadata_code[0]); FREE(metadata->metadata_code); } metadata->rank_metadata_code = rank; for (uint32_t i=0; irank_metadata_code; ++i){ metadata->dims_metadata_code[i] = dims[i]; } metadata->metadata_code = CALLOC(dims[0], char*); if (metadata->metadata_code == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; imetadata_code[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_author (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_author != NULL) { if (metadata->rank_metadata_author != 0) FREE(metadata->metadata_author[0]); FREE(metadata->metadata_author); } metadata->rank_metadata_author = rank; for (uint32_t i=0; irank_metadata_author; ++i){ metadata->dims_metadata_author[i] = dims[i]; } metadata->metadata_author = CALLOC(dims[0], char*); if (metadata->metadata_author == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; imetadata_author[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_label (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_label != NULL) { if (nucleus->rank_nucleus_label != 0) FREE(nucleus->nucleus_label[0]); FREE(nucleus->nucleus_label); } nucleus->rank_nucleus_label = rank; for (uint32_t i=0; irank_nucleus_label; ++i){ nucleus->dims_nucleus_label[i] = dims[i]; } nucleus->nucleus_label = CALLOC(dims[0], char*); if (nucleus->nucleus_label == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; inucleus_label[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_class (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_class != NULL) { if (mo->rank_mo_class != 0) FREE(mo->mo_class[0]); FREE(mo->mo_class); } mo->rank_mo_class = rank; for (uint32_t i=0; irank_mo_class; ++i){ mo->dims_mo_class[i] = dims[i]; } mo->mo_class = CALLOC(dims[0], char*); if (mo->mo_class == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; imo_class[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_symmetry (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_symmetry != NULL) { if (mo->rank_mo_symmetry != 0) FREE(mo->mo_symmetry[0]); FREE(mo->mo_symmetry); } mo->rank_mo_symmetry = rank; for (uint32_t i=0; irank_mo_symmetry; ++i){ mo->dims_mo_symmetry[i] = dims[i]; } mo->mo_symmetry = CALLOC(dims[0], char*); if (mo->mo_symmetry == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; imo_symmetry[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_state_label (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; state_t* const state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; if (state->state_label != NULL) { if (state->rank_state_label != 0) FREE(state->state_label[0]); FREE(state->state_label); } state->rank_state_label = rank; for (uint32_t i=0; irank_state_label; ++i){ state->dims_state_label[i] = dims[i]; } state->state_label = CALLOC(dims[0], char*); if (state->state_label == NULL) return TREXIO_ALLOCATION_FAILED; char* tmp_str = CALLOC(dims[0]*32 + 1, char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; for (uint64_t i=0 ; istate_label[i] = tmp_str; strncpy(tmp_str, dset[i], tmp_len); tmp_str += tmp_len + 1; } state->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The ao_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_file_name[256] = "/ao_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char ao_2e_int_file_name[256] = "/ao_2e_int.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The ao_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char ao_2e_int_eri_lr_file_name[256] = "/ao_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_eri_lr_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char ao_2e_int_file_name[256] = "/ao_2e_int.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, ao_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(ao_2e_int_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The mo_2e_int_eri.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_file_name[256] = "/mo_2e_int_eri.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char mo_2e_int_file_name[256] = "/mo_2e_int.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The mo_2e_int_eri_lr.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char mo_2e_int_eri_lr_file_name[256] = "/mo_2e_int_eri_lr.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_eri_lr_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_eri_lr_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char mo_2e_int_file_name[256] = "/mo_2e_int.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, mo_2e_int_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(mo_2e_int_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The csf_det_coefficient.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char csf_det_coefficient_file_name[256] = "/csf_det_coefficient.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, csf_det_coefficient_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_det_coefficient_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 33; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 37; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 47; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 2*i), *(index_sparse + 2*i + 1), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char csf_file_name[256] = "/csf.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, csf_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(csf_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The rdm_2e.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_file_name[256] = "/rdm_2e.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char rdm_file_name[256] = "/rdm.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The rdm_2e_upup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_upup_file_name[256] = "/rdm_2e_upup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_upup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_upup_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char rdm_file_name[256] = "/rdm.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The rdm_2e_dndn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dndn_file_name[256] = "/rdm_2e_dndn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dndn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dndn_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char rdm_file_name[256] = "/rdm.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The rdm_2e_updn.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_updn_file_name[256] = "/rdm_2e_updn.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_updn_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_updn_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char rdm_file_name[256] = "/rdm.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t size, const int64_t size_max, const int64_t size_start, const int32_t* index_sparse, const double* value_sparse) { if (file == NULL) return TREXIO_INVALID_ARG_1; /* Build the name of the file with sparse data*/ /* The rdm_2e_dnup.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */ const char rdm_2e_dnup_file_name[256] = "/rdm_2e_dnup.txt"; /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ char file_full_path[TREXIO_MAX_FILENAME_LENGTH]; /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_2e_dnup_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_2e_dnup_file_name)); /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ FILE* f = fopen(file_full_path, "a"); if (f == NULL) return TREXIO_FILE_ERROR; /* Specify the line length in order to offset properly. For example, for 4-index quantities the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char. CURRENTLY NO OFFSET IS USED WHEN WRITING ! */ int64_t line_length = 0L; char format_str[256]; /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */ if (size_max < UINT8_MAX) { line_length = 41; // 41 for 4 indices strncpy(format_str, "%3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %3" PRIu8 " %24.16e" , 256); } else if (size_max < UINT16_MAX) { line_length = 49; // 49 for 4 indices strncpy(format_str, "%5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %5" PRIu16 " %24.16e" , 256); } else { line_length = 69; //69 for 4 indices strncpy(format_str, "%10" PRId32 " %10" PRId32 " %10" PRId32 " %10" PRId32 " %24.16e" , 256); } strncat(format_str, "\n", 2); /* Get the starting position of the IO stream to be written in the .size file. This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail. One can use ftello function which is adapted for large files. For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow. */ int64_t io_start_pos = size_start * line_length; /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */ int rc; for (uint64_t i=0UL; i < (uint64_t) size; ++i) { rc = fprintf(f, format_str, *(index_sparse + 4*i), *(index_sparse + 4*i + 1), *(index_sparse + 4*i + 2), *(index_sparse + 4*i + 3), *(value_sparse + i)); if (rc <= 0) { fclose(f); return TREXIO_FAILURE; } } /* Close the TXT file */ rc = fclose(f); if (rc != 0) return TREXIO_FILE_ERROR; /* Append .size to the file_full_path in order to write additional info about the written buffer of data */ strncat(file_full_path, ".size", 6); /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */ FILE *f_wSize = fopen(file_full_path, "a"); if (f_wSize == NULL) return TREXIO_FILE_ERROR; /* Write the buffer_size */ rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos); if (rc <= 0) { fclose(f_wSize); return TREXIO_FAILURE; } /* Close the TXT file */ rc = fclose(f_wSize); if (rc != 0) return TREXIO_FILE_ERROR; const char rdm_file_name[256] = "/rdm.txt"; memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH); /* Copy directory name in file_full_path */ strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH); /* Append name of the file with sparse data */ strncat (file_full_path, rdm_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(rdm_file_name)); bool file_exists = trexio_text_file_exists(file_full_path); /* Create an empty file for the trexio_text_has_group to work */ if (!file_exists) { FILE *fp = fopen(file_full_path, "ab+"); fclose(fp); } /* Exit upon success */ return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_package_version (trexio_t* const file, const char *str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_package_version != NULL) FREE(metadata->metadata_package_version); size_t tmp_len = strlen(str); metadata->metadata_package_version = CALLOC(tmp_len + 1, char); if (metadata->metadata_package_version == NULL) return TREXIO_ALLOCATION_FAILED; metadata->len_metadata_package_version = tmp_len + 1; strncpy(metadata->metadata_package_version, str, tmp_len + 1); metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_description (trexio_t* const file, const char *str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* const metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; if (metadata->metadata_description != NULL) FREE(metadata->metadata_description); size_t tmp_len = strlen(str); metadata->metadata_description = CALLOC(tmp_len + 1, char); if (metadata->metadata_description == NULL) return TREXIO_ALLOCATION_FAILED; metadata->len_metadata_description = tmp_len + 1; strncpy(metadata->metadata_description, str, tmp_len + 1); metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_point_group (trexio_t* const file, const char *str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* const nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; if (nucleus->nucleus_point_group != NULL) FREE(nucleus->nucleus_point_group); size_t tmp_len = strlen(str); nucleus->nucleus_point_group = CALLOC(tmp_len + 1, char); if (nucleus->nucleus_point_group == NULL) return TREXIO_ALLOCATION_FAILED; nucleus->len_nucleus_point_group = tmp_len + 1; strncpy(nucleus->nucleus_point_group, str, tmp_len + 1); nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_type (trexio_t* const file, const char *str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; basis_t* const basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; if (basis->basis_type != NULL) FREE(basis->basis_type); size_t tmp_len = strlen(str); basis->basis_type = CALLOC(tmp_len + 1, char); if (basis->basis_type == NULL) return TREXIO_ALLOCATION_FAILED; basis->len_basis_type = tmp_len + 1; strncpy(basis->basis_type, str, tmp_len + 1); basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_type (trexio_t* const file, const char *str) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (file->mode == 'r') return TREXIO_READONLY; mo_t* const mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; if (mo->mo_type != NULL) FREE(mo->mo_type); size_t tmp_len = strlen(str); mo->mo_type = CALLOC(tmp_len + 1, char); if (mo->mo_type == NULL) return TREXIO_ALLOCATION_FAILED; mo->len_mo_type = tmp_len + 1; strncpy(mo->mo_type, str, tmp_len + 1); mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_code_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; metadata->metadata_code_num = num; metadata->metadata_code_num_isSet = true; metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_author_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; metadata->metadata_author_num = num; metadata->metadata_author_num_isSet = true; metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_metadata_unsafe (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; metadata_t* metadata = trexio_text_read_metadata((trexio_text_t*) file); if (metadata == NULL) return TREXIO_FAILURE; metadata->metadata_unsafe = num; metadata->metadata_unsafe_isSet = true; metadata->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_electron_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; electron->electron_num = num; electron->electron_num_isSet = true; electron->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_electron_up_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; electron->electron_up_num = num; electron->electron_up_num_isSet = true; electron->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_electron_dn_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; electron_t* electron = trexio_text_read_electron((trexio_text_t*) file); if (electron == NULL) return TREXIO_FAILURE; electron->electron_dn_num = num; electron->electron_dn_num_isSet = true; electron->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; nucleus->nucleus_num = num; nucleus->nucleus_num_isSet = true; nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_nucleus_repulsion (trexio_t* const file, const double num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; nucleus_t* nucleus = trexio_text_read_nucleus((trexio_text_t*) file); if (nucleus == NULL) return TREXIO_FAILURE; nucleus->nucleus_repulsion = num; nucleus->nucleus_repulsion_isSet = true; nucleus->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ecp_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; ecp_t* ecp = trexio_text_read_ecp((trexio_text_t*) file); if (ecp == NULL) return TREXIO_FAILURE; ecp->ecp_num = num; ecp->ecp_num_isSet = true; ecp->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_prim_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; basis->basis_prim_num = num; basis->basis_prim_num_isSet = true; basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_basis_shell_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; basis_t* basis = trexio_text_read_basis((trexio_text_t*) file); if (basis == NULL) return TREXIO_FAILURE; basis->basis_shell_num = num; basis->basis_shell_num_isSet = true; basis->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_cartesian (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; ao->ao_cartesian = num; ao->ao_cartesian_isSet = true; ao->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_ao_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; ao_t* ao = trexio_text_read_ao((trexio_text_t*) file); if (ao == NULL) return TREXIO_FAILURE; ao->ao_num = num; ao->ao_num_isSet = true; ao->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_mo_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; mo_t* mo = trexio_text_read_mo((trexio_text_t*) file); if (mo == NULL) return TREXIO_FAILURE; mo->mo_num = num; mo->mo_num_isSet = true; mo->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_determinant_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; determinant_t* determinant = trexio_text_read_determinant((trexio_text_t*) file); if (determinant == NULL) return TREXIO_FAILURE; determinant->determinant_num = num; determinant->determinant_num_isSet = true; determinant->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_csf_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; csf_t* csf = trexio_text_read_csf((trexio_text_t*) file); if (csf == NULL) return TREXIO_FAILURE; csf->csf_num = num; csf->csf_num_isSet = true; csf->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_state_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; state_t* state = trexio_text_read_state((trexio_text_t*) file); if (state == NULL) return TREXIO_FAILURE; state->state_num = num; state->state_num_isSet = true; state->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_pbc_periodic (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; pbc_t* pbc = trexio_text_read_pbc((trexio_text_t*) file); if (pbc == NULL) return TREXIO_FAILURE; pbc->pbc_periodic = num; pbc->pbc_periodic_isSet = true; pbc->to_flush = 1; return TREXIO_SUCCESS; } trexio_exit_code trexio_text_write_qmc_num (trexio_t* const file, const int64_t num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (file->mode == 'r') return TREXIO_READONLY; qmc_t* qmc = trexio_text_read_qmc((trexio_text_t*) file); if (qmc == NULL) return TREXIO_FAILURE; qmc->qmc_num = num; qmc->qmc_num_isSet = true; qmc->to_flush = 1; return TREXIO_SUCCESS; } trexio-2.2.3/src/trexio_s.h0000664000175100017510000000123414315263733012560 00000000000000/* This file was generated from the templator_front.org org-mode file. To generate it, open templator_front.org in Emacs and execute M-x org-babel-tangle */ #ifndef _TREXIO_S_H #define _TREXIO_S_H #include "trexio.h" #include "trexio_private.h" #include #include struct trexio_s { char file_name[TREXIO_MAX_FILENAME_LENGTH]; pthread_mutex_t thread_lock; back_end_t back_end; char mode; bool one_based; int32_t state; int16_t version_major; int16_t version_minor; int16_t version_patch; char version[16]; }; #endif trexio-2.2.3/src/CMakeLists.txt0000664000175100017510000001354514277417245013331 00000000000000 # ============= THREADS SUPPORT ============== # the two options below add preference for the pthread library over other system-wide threads implementations set(CMAKE_THREAD_PREFER_PTHREAD TRUE) set(THREADS_PREFER_PTHREAD_FLAG TRUE) # find thread library find_package(Threads REQUIRED) # ============= STDINT SUPPORT =============== include(CheckIncludeFile) check_include_file(stdint.h HAVE_STDINT_H) # ========= DEFINE TREXIO C LIBRARY ========= # Set a list of TREXIO source and header files that are always compiled. set(TREXIO_SOURCES ${CMAKE_CURRENT_SOURCE_DIR}/trexio.c ${CMAKE_CURRENT_SOURCE_DIR}/trexio_text.c ) set(TREXIO_PUBLIC_HEADERS ${CMAKE_SOURCE_DIR}/include/trexio.h) set(TREXIO_PRIVATE_HEADERS ${CMAKE_CURRENT_SOURCE_DIR}/trexio_s.h ${CMAKE_CURRENT_SOURCE_DIR}/trexio_private.h ${CMAKE_CURRENT_SOURCE_DIR}/trexio_text.h ) # By default, the shared TREXIO library is built (even without -DBUILD_SHARED_LIBS=ON). # To change this behaviour, append -DBUILD_STATIC_LIBS=ON to the cmake call. option(BUILD_SHARED_LIBS "Build the shared library" ON) option(BUILD_STATIC_LIBS "Build the static library" OFF) if(BUILD_SHARED_LIBS AND BUILD_STATIC_LIBS) set(BUILD_SHARED_LIBS OFF) endif() # Conditional SHARED/STATIC build for TREXIO library. if(BUILD_SHARED_LIBS AND NOT BUILD_STATIC_LIBS) message(STATUS "TREXIO :: shared C library will be built") add_library(trexio SHARED) elseif(NOT BUILD_SHARED_LIBS AND BUILD_STATIC_LIBS) message(STATUS "TREXIO :: static C library will be built") add_library(trexio STATIC) # Static TREXIO has to be compiled with -fPIC flag. For Shared it is done by default. set_property(TARGET trexio PROPERTY POSITION_INDEPENDENT_CODE ON) else() message(FATAL_ERROR "Building both static and shared TREXIO simultaneously is not supported.") endif() # Set TREXIO version and include files. set_target_properties(trexio PROPERTIES VERSION ${PROJECT_VERSION} PUBLIC_HEADER ${TREXIO_PUBLIC_HEADERS} ) # ============= CONFIGURE HDF5 ============== # By defaulti, TREXIO is configured with the HDF5 support. # To change this, append -DENABLE_HDF5=OFF to the cmake call. option(ENABLE_HDF5 "Enable HDF5 support" ON) if(ENABLE_HDF5) # Try to detect HDF5 installation using built-in FindHDF5.cmake macro. find_package(HDF5 REQUIRED COMPONENTS C HL) if(HDF5_FOUND) message(STATUS "HDF5 version :: ${HDF5_VERSION}") message(STATUS "HDF5 include dir :: ${HDF5_INCLUDE_DIRS}") else() # Download and install HDF5 library using FetchContent # ... # For now - raise a FATAL_ERROR message(FATAL_ERROR "HDF5 is enabled but not found.") endif() # If HDF5 found: # - append the trexio_hdf5.c source file with the HDF5 back end to the list TREXIO_SOURCES list(APPEND TREXIO_SOURCES ${CMAKE_CURRENT_SOURCE_DIR}/trexio_hdf5.c) list(APPEND TREXIO_PRIVATE_HEADERS ${CMAKE_CURRENT_SOURCE_DIR}/trexio_hdf5.h) # - define symbol HAVE_HDF5=1 (used to activate HDF5 back end in the preprocessor conditionals) target_compile_definitions(trexio PUBLIC "HAVE_HDF5") # - include directories with HDF5 header files target_include_directories(trexio PRIVATE ${HDF5_C_INCLUDE_DIRS}) # - link to HDF5 C libraries target_link_libraries(trexio PRIVATE ${HDF5_C_HL_LIBRARIES} ${HDF5_C_LIBRARIES}) endif() # Private headers have to be listed as sources, otherwise they are installed # with public headers upon make install (when using PRIVATE_HEADER property). target_sources(trexio PRIVATE ${TREXIO_SOURCES} ${TREXIO_PRIVATE_HEADERS}) # ============= FORTRAN SUPPORT ============== include(FortranCInterface) # Check that C and Fortran compilers can talk to each other. FortranCInterface_VERIFY() # Fortran module set(TREXIO_MOD_FILE ${CMAKE_SOURCE_DIR}/include/trexio_f.f90) # Export to parent scope so tests directory picks this up. set(TREXIO_MOD_FILE ${TREXIO_MOD_FILE} PARENT_SCOPE) # Add TREXIO Fortran module as a library. add_library(trexio_f SHARED) target_sources(trexio_f PUBLIC ${TREXIO_MOD_FILE}) target_link_libraries(trexio_f PUBLIC trexio) # ====== CODE GENERATION FOR DEVEL MODE ===== if(TREXIO_DEVEL) set(ORG_FILES templates_front/templator_front.org templates_text/templator_text.org ${CMAKE_SOURCE_DIR}/trex.org ) if(ENABLE_HDF5) list(APPEND ORG_FILES templates_hdf5/templator_hdf5.org) endif() add_custom_command(OUTPUT ${TREXIO_SOURCES} ${TREXIO_PUBLIC_HEADERS} ${TREXIO_PRIVATE_HEADERS} ${TREXIO_MOD_FILE} COMMAND ./build_trexio.sh DEPENDS ${ORG_FILES} ${CMAKE_SOURCE_DIR}/include/config.h WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/tools COMMENT "Generating TREXIO source code from org-mode files." VERBATIM) set_source_files_properties(${TREXIO_SOURCES} ${TREXIO_PUBLIC_HEADERS} ${TREXIO_PRIVATE_HEADERS} ${TREXIO_MOD_FILE} PROPERTIES GENERATED TRUE) endif() # ============= INSTALL TREXIO ============== include(GNUInstallDirs) # Use standard GNU directories for installation of TREXIO (e.g. /usr/local/lib|include). # The installation prefix can be modified using -DCMAKE_INSTALL_PREFIX= option of cmake. install(TARGETS trexio LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR} ) # Also install trexio_f.f90 file with TREXIO Fortran module. install(FILES ${TREXIO_MOD_FILE} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) # Uninstall target, copied from CMake FAQ: # https://gitlab.kitware.com/cmake/community/wikis/FAQ#can-i-do-make-uninstall-with-cmake if(NOT TARGET uninstall) configure_file( "${CMAKE_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in" "${CMAKE_CURRENT_BINARY_DIR}/cmake_uninstall.cmake" IMMEDIATE @ONLY) add_custom_target(uninstall COMMAND ${CMAKE_COMMAND} -P ${CMAKE_CURRENT_BINARY_DIR}/cmake_uninstall.cmake) endif() # =========================================== trexio-2.2.3/include/0000775000175100017510000000000014315264001011454 500000000000000trexio-2.2.3/include/trexio_f.f900000664000175100017510000073452414315263733013565 00000000000000module trexio use, intrinsic :: iso_c_binding implicit none integer, parameter :: trexio_exit_code = c_int32_t integer, parameter :: trexio_back_end_t = c_int32_t integer, parameter :: trexio_t = c_int64_t character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 integer(trexio_exit_code), parameter :: TREXIO_END = 6 integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 integer(trexio_exit_code), parameter :: TREXIO_ATTR_ALREADY_EXISTS = 13 integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23 integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_6 = 27 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35 integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36 interface subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') use, intrinsic :: iso_c_binding import integer(trexio_exit_code), intent(in), value :: error character(kind=c_char), intent(out) :: string(128) end subroutine trexio_string_of_error end interface integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0 integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1 ! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2 integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2 integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END interface logical(c_bool) function trexio_has_back_end (back_end) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_back_end_t), intent(in), value :: back_end end function trexio_has_back_end end interface interface logical(c_bool) function trexio_has_backend (back_end) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_back_end_t), intent(in), value :: back_end end function trexio_has_backend end interface interface integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open") use, intrinsic :: iso_c_binding import character(kind=c_char), dimension(*) :: filename character(kind=c_char), intent(in), value :: mode integer(trexio_back_end_t), intent(in), value :: back_end integer(trexio_exit_code), intent(out) :: rc_open end function trexio_open_c end interface interface integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_set_one_based end interface interface integer(trexio_exit_code) function trexio_close (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_close end interface interface integer(trexio_exit_code) function trexio_flush (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_flush end interface interface integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire") use, intrinsic :: iso_c_binding import character(kind=c_char), dimension(*) :: filename end function trexio_inquire_c end interface interface integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: state end function trexio_set_state end interface interface integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: state end function trexio_get_state end interface interface integer function trexio_info () bind(C) use, intrinsic :: iso_c_binding end function trexio_info end interface interface integer(trexio_exit_code) function trexio_to_bitfield_list_c(list, occupied_num, det_list, N_int) & bind(C, name="trexio_to_bitfield_list") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in) :: list(*) integer(c_int32_t), intent(in), value :: occupied_num integer(c_int64_t), intent(inout) :: det_list(*) integer(c_int32_t), intent(in), value :: N_int end function trexio_to_bitfield_list_c end interface interface integer(trexio_exit_code) function trexio_to_orbital_list_c(N_int, d1, list, occupied_num) & bind(C, name="trexio_to_orbital_list") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(inout) :: list(*) integer(c_int32_t), intent(inout) :: occupied_num end function trexio_to_orbital_list_c end interface interface integer(trexio_exit_code) function trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) & bind(C, name="trexio_to_orbital_list_up_dn") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(inout) :: list_up(*) integer(c_int32_t), intent(inout) :: list_dn(*) integer(c_int32_t), intent(inout) :: occ_num_up integer(c_int32_t), intent(inout) :: occ_num_dn end function trexio_to_orbital_list_up_dn_c end interface character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.3" integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_PATCH = 3 character(len = 64) :: TREXIO_GIT_HASH = "8cc4f848f5419534388b33840d4374653a5d8ead" interface integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_metadata end interface interface integer(trexio_exit_code) function trexio_delete_electron (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_electron end interface interface integer(trexio_exit_code) function trexio_delete_nucleus (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_nucleus end interface interface integer(trexio_exit_code) function trexio_delete_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ecp end interface interface integer(trexio_exit_code) function trexio_delete_basis (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_basis end interface interface integer(trexio_exit_code) function trexio_delete_ao (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao end interface interface integer(trexio_exit_code) function trexio_delete_ao_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao_1e_int end interface interface integer(trexio_exit_code) function trexio_delete_ao_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao_2e_int end interface interface integer(trexio_exit_code) function trexio_delete_mo (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo end interface interface integer(trexio_exit_code) function trexio_delete_mo_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo_1e_int end interface interface integer(trexio_exit_code) function trexio_delete_mo_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo_2e_int end interface interface integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_determinant end interface interface integer(trexio_exit_code) function trexio_delete_csf (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_csf end interface interface integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_state end interface interface integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_rdm end interface interface integer(trexio_exit_code) function trexio_delete_cell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_cell end interface interface integer(trexio_exit_code) function trexio_delete_pbc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_pbc end interface interface integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_qmc end interface interface integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_author_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_unsafe (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_num end interface interface integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_up_num end interface interface integer(trexio_exit_code) function trexio_has_electron_dn_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_has_nucleus_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_num end interface interface integer(trexio_exit_code) function trexio_has_nucleus_repulsion (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_has_ecp_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_num end interface interface integer(trexio_exit_code) function trexio_has_basis_prim_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_has_ao_cartesian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_has_ao_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_num end interface interface integer(trexio_exit_code) function trexio_has_mo_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_num end interface interface integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_num end interface interface integer(trexio_exit_code) function trexio_has_csf_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf_num end interface interface integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state_num end interface interface integer(trexio_exit_code) function trexio_has_pbc_periodic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_package_version end interface interface integer(trexio_exit_code) function trexio_has_metadata_description (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_description end interface interface integer(trexio_exit_code) function trexio_has_nucleus_point_group (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_nucleus_point_group end interface interface integer(trexio_exit_code) function trexio_has_basis_type (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_basis_type end interface interface integer(trexio_exit_code) function trexio_has_mo_type (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_mo_type end interface interface integer(trexio_exit_code) function trexio_has_nucleus_charge (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_has_nucleus_coord (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_has_ecp_z_core (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_has_ecp_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_has_ecp_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_has_ecp_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_has_ecp_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_has_ecp_power (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_power end interface interface integer(trexio_exit_code) function trexio_has_basis_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_has_basis_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_exponent end interface interface integer(trexio_exit_code) function trexio_has_basis_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_has_basis_prim_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_has_ao_shell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_shell end interface interface integer(trexio_exit_code) function trexio_has_ao_normalization (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_normalization end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_has_mo_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_has_mo_coefficient_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_has_mo_occupation (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_occupation end interface interface integer(trexio_exit_code) function trexio_has_mo_energy (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_energy end interface interface integer(trexio_exit_code) function trexio_has_mo_spin (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_spin end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e_up (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e_dn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_has_cell_a (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_a end interface interface integer(trexio_exit_code) function trexio_has_cell_b (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_b end interface interface integer(trexio_exit_code) function trexio_has_cell_c (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_c end interface interface integer(trexio_exit_code) function trexio_has_pbc_k_point (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_has_qmc_point (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_point end interface interface integer(trexio_exit_code) function trexio_has_qmc_psi (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_psi end interface interface integer(trexio_exit_code) function trexio_has_qmc_e_loc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_has_csf_det_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_upup (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_dndn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_updn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_dnup (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_has_metadata_code (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code end interface interface integer(trexio_exit_code) function trexio_has_metadata_author (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author end interface interface integer(trexio_exit_code) function trexio_has_nucleus_label (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_label end interface interface integer(trexio_exit_code) function trexio_has_mo_class (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_class end interface interface integer(trexio_exit_code) function trexio_has_mo_symmetry (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_symmetry end interface interface integer(trexio_exit_code) function trexio_has_state_label (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state_label end interface interface integer(trexio_exit_code) function trexio_has_metadata (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata end interface interface integer(trexio_exit_code) function trexio_has_electron (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron end interface interface integer(trexio_exit_code) function trexio_has_nucleus (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus end interface interface integer(trexio_exit_code) function trexio_has_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp end interface interface integer(trexio_exit_code) function trexio_has_basis (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis end interface interface integer(trexio_exit_code) function trexio_has_ao (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int end interface interface integer(trexio_exit_code) function trexio_has_mo (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int end interface interface integer(trexio_exit_code) function trexio_has_determinant (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant end interface interface integer(trexio_exit_code) function trexio_has_csf (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf end interface interface integer(trexio_exit_code) function trexio_has_state (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state end interface interface integer(trexio_exit_code) function trexio_has_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm end interface interface integer(trexio_exit_code) function trexio_has_cell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell end interface interface integer(trexio_exit_code) function trexio_has_pbc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc end interface interface integer(trexio_exit_code) function trexio_has_qmc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_unsafe_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_num_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: num end function trexio_read_nucleus_repulsion_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num_32 end interface interface integer(trexio_exit_code) function trexio_read_determinant_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_determinant_num_32 end interface interface integer(trexio_exit_code) function trexio_read_csf_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_csf_num_32 end interface interface integer(trexio_exit_code) function trexio_read_state_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_state_num_32 end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_pbc_periodic_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_qmc_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_code_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_author_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_unsafe_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_num_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_up_num_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_dn_num_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_nucleus_num_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ecp_num_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_basis_prim_num_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_basis_shell_num_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ao_cartesian_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ao_num_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_mo_num_64 end interface interface integer(trexio_exit_code) function trexio_read_determinant_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_determinant_num_64 end interface interface integer(trexio_exit_code) function trexio_read_csf_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_csf_num_64 end interface interface integer(trexio_exit_code) function trexio_read_state_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_state_num_64 end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_pbc_periodic_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_qmc_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_read_electron_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_num end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_read_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_read_ao_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num end interface interface integer(trexio_exit_code) function trexio_read_mo_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num end interface interface integer(trexio_exit_code) function trexio_read_determinant_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_determinant_num end interface interface integer(trexio_exit_code) function trexio_read_csf_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_csf_num end interface interface integer(trexio_exit_code) function trexio_read_state_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_state_num end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_read_qmc_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_qmc_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_package_version") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_package_version_c end interface interface integer(trexio_exit_code) function trexio_read_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_description") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_description_c end interface interface integer(trexio_exit_code) function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_nucleus_point_group") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_point_group_c end interface interface integer(trexio_exit_code) function trexio_read_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_basis_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_basis_type_c end interface interface integer(trexio_exit_code) function trexio_read_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_mo_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_type_c end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_charge_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_coord_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_exponent_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_exponent_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_shell_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_normalization_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_occupation_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_energy_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_energy_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_spin_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_mo_spin_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_a_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_a_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_b_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_b_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_c_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_c_32 end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_pbc_k_point_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_point_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_psi_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_e_loc_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_power_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_shell_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ao_shell_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_energy_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_energy_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_spin_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_mo_spin_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_a_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_a_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_b_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_b_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_c_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_c_64 end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_pbc_k_point_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_point_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_psi_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_e_loc_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_read_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_read_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation end interface interface integer(trexio_exit_code) function trexio_read_mo_energy (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_energy end interface interface integer(trexio_exit_code) function trexio_read_mo_spin (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_mo_spin end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_read_cell_a (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_a end interface interface integer(trexio_exit_code) function trexio_read_cell_b (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_b end interface interface integer(trexio_exit_code) function trexio_read_cell_c (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_c end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_read_qmc_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_point end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_psi end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_read_safe_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_size end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_lr_size end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_size end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_lr_size end interface interface integer(trexio_exit_code) function trexio_read_csf_det_coefficient_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_csf_det_coefficient_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_upup_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_upup_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dndn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_dndn_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_updn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_updn_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dnup_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_dnup_size end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_code_low end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_author_low end interface interface integer(trexio_exit_code) function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_label_low end interface interface integer(trexio_exit_code) function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_class_low end interface interface integer(trexio_exit_code) function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_symmetry_low end interface interface integer(trexio_exit_code) function trexio_read_state_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_state_label_low end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_unsafe_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_num_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in), value :: num end function trexio_write_nucleus_repulsion_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num_32 end interface interface integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_state_num_32 end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_pbc_periodic_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_qmc_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_code_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_author_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_unsafe_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_num_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_up_num_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_dn_num_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_nucleus_num_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ecp_num_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_prim_num_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_shell_num_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_cartesian_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_num_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_mo_num_64 end interface interface integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_state_num_64 end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_pbc_periodic_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_qmc_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_write_electron_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_num end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_write_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_write_ao_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num end interface interface integer(trexio_exit_code) function trexio_write_mo_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num end interface interface integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_state_num end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_write_qmc_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_qmc_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_package_version") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_package_version_c end interface interface integer(trexio_exit_code) function trexio_write_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_description") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_description_c end interface interface integer(trexio_exit_code) function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_nucleus_point_group") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_point_group_c end interface interface integer(trexio_exit_code) function trexio_write_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_basis_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_basis_type_c end interface interface integer(trexio_exit_code) function trexio_write_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_mo_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_type_c end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_charge_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_coord_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_exponent_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_exponent_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_shell_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_normalization_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_occupation_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_energy_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_energy_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_spin_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_mo_spin_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_a_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_a_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_b_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_b_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_c_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_c_32 end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_pbc_k_point_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_point_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_psi_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_e_loc_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_power_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_shell_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ao_shell_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_energy_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_energy_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_spin_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_mo_spin_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_a_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_a_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_b_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_b_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_c_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_c_64 end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_pbc_k_point_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_point_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_psi_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_e_loc_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_write_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_write_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation end interface interface integer(trexio_exit_code) function trexio_write_mo_energy (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_energy end interface interface integer(trexio_exit_code) function trexio_write_mo_spin (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_mo_spin end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_write_cell_a (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_a end interface interface integer(trexio_exit_code) function trexio_write_cell_b (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_b end interface interface integer(trexio_exit_code) function trexio_write_cell_c (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_c end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_write_qmc_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_point end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_psi end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_write_safe_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_code_low end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_author_low end interface interface integer(trexio_exit_code) function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_label_low end interface interface integer(trexio_exit_code) function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_class_low end interface interface integer(trexio_exit_code) function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_symmetry_low end interface interface integer(trexio_exit_code) function trexio_write_state_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_state_label_low end interface interface integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_list end interface interface integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_get_int64_num end interface interface integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & offset_file, buffer_size, list) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int64_t), intent(out) :: list(*) end function trexio_read_determinant_list end interface interface integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, & offset_file, buffer_size, & list, list_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int64_t), intent(out) :: list(*) integer(c_int64_t), intent(in), value :: list_size end function trexio_read_safe_determinant_list end interface interface integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, & offset_file, buffer_size, & coefficient, coefficient_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size real(c_double), intent(out) :: coefficient(*) integer(c_int64_t), intent(in), value :: coefficient_size end function trexio_read_safe_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, & offset_file, buffer_size, coefficient) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size real(c_double), intent(out) :: coefficient(*) end function trexio_read_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_determinant_coefficient_size end interface interface integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, & offset_file, buffer_size, list) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int64_t), intent(in) :: list(*) end function trexio_write_determinant_list end interface interface integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, & offset_file, buffer_size, & list, list_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int64_t), intent(in) :: list(*) integer(c_int64_t), intent(in), value :: list_size end function trexio_write_safe_determinant_list end interface interface integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, & offset_file, buffer_size, coefficient) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size real(c_double), intent(in) :: coefficient(*) end function trexio_write_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, & offset_file, buffer_size, & coefficient, coefficient_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size real(c_double), intent(in) :: coefficient(*) integer(c_int64_t), intent(in), value :: coefficient_size end function trexio_write_safe_determinant_coefficient end interface contains integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char implicit none character(len=*), intent(in) :: filename character, intent(in), value :: mode integer(trexio_back_end_t), intent(in), value :: back_end integer(trexio_exit_code), intent(out) :: rc_open character(len=len_trim(filename)+1) :: filename_c integer(trexio_exit_code) :: rc filename_c = trim(filename) // c_null_char trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open) if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then return endif rc = trexio_set_one_based(trexio_open) if (rc /= TREXIO_SUCCESS) then rc = trexio_close(trexio_open) trexio_open = 0_8 endif end function trexio_open integer(trexio_exit_code) function trexio_inquire (filename) use, intrinsic :: iso_c_binding implicit none character(len=*), intent(in) :: filename character(len=len_trim(filename)+1) :: filename_c filename_c = trim(filename) // c_null_char trexio_inquire = trexio_inquire_c(filename_c) end function trexio_inquire integer(trexio_exit_code) function trexio_to_bitfield_list(list, occupied_num, det_list, N_int) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in) :: list(*) integer(c_int32_t), intent(in), value :: occupied_num integer(c_int64_t), intent(out) :: det_list(*) integer(c_int32_t), intent(in), value :: N_int integer(c_int32_t) :: list_0based(occupied_num) integer :: i do i = 1,occupied_num list_0based(i) = list(i) - 1 enddo trexio_to_bitfield_list = trexio_to_bitfield_list_c(list_0based, occupied_num, det_list, N_int) if (trexio_to_bitfield_list /= TREXIO_SUCCESS) then return endif end function trexio_to_bitfield_list integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(out) :: list(*) integer(c_int32_t), intent(out) :: occupied_num integer :: i trexio_to_orbital_list = trexio_to_orbital_list_c(N_int, d1, list, occupied_num) if (trexio_to_orbital_list /= TREXIO_SUCCESS) then return endif do i = 1,occupied_num list(i) = list(i) + 1 enddo end function trexio_to_orbital_list integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(out) :: list_up(*) integer(c_int32_t), intent(out) :: list_dn(*) integer(c_int32_t), intent(out) :: occ_num_up integer(c_int32_t), intent(out) :: occ_num_dn integer :: i trexio_to_orbital_list_up_dn = trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) if (trexio_to_orbital_list_up_dn /= TREXIO_SUCCESS) then return endif do i = 1,occ_num_up list_up(i) = list_up(i) + 1 enddo do i = 1,occ_num_dn list_dn(i) = list_dn(i) + 1 enddo end function trexio_to_orbital_list_up_dn subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(len=*), intent(in) :: str_array(*) character(len=:), allocatable, intent(out) :: str_res integer(c_int64_t) :: i str_res = '' do i = 1, max_num_str str_res = str_res // trim(str_array(i)) // TREXIO_DELIM enddo str_res = str_res // c_null_char end subroutine trexio_strarray2str subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) implicit none integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(kind=c_char), intent(in) :: str_flat(*) character(len=*), intent(inout) :: str_array(*) character(len=max_len_str) :: tmp_str integer(c_int64_t) :: i, j, k, ind, len_flat len_flat = (max_len_str+1)*max_num_str + 1 ind=1 do i=1,max_num_str k = 1 tmp_str='' do j=ind,len_flat if (str_flat(j) == TREXIO_DELIM) then ind=j+1 exit endif tmp_str(k:k) = str_flat(j) k = k + 1 enddo str_array(i)=tmp_str enddo end subroutine trexio_str2strarray subroutine trexio_assert(trexio_rc, check_rc, success_message) implicit none integer, intent(in), value :: trexio_rc integer, intent(in), value :: check_rc character(len=*), intent(in), optional :: success_message character*(128) :: str if (trexio_rc == check_rc) then if (present(success_message)) write(*,*) success_message else call trexio_string_of_error(trexio_rc, str) print *, trim(str) stop 1 endif end subroutine trexio_assert integer(trexio_exit_code) function trexio_read_metadata_package_version (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_package_version = trexio_read_metadata_package_version_c(trex_file, str, max_str_len) end function trexio_read_metadata_package_version integer(trexio_exit_code) function trexio_read_metadata_description (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) end function trexio_read_metadata_description integer(trexio_exit_code) function trexio_read_nucleus_point_group (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) end function trexio_read_nucleus_point_group integer(trexio_exit_code) function trexio_read_basis_type (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) end function trexio_read_basis_type integer(trexio_exit_code) function trexio_read_mo_type (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) end function trexio_read_mo_type integer(trexio_exit_code) function trexio_read_metadata_code (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: metadata_code_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc allocate(str_compiled(metadata_code_num*(max_str_len+1)+1)) rc = trexio_read_metadata_code_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_metadata_code = rc else call trexio_str2strarray(str_compiled, metadata_code_num, max_str_len, dset) deallocate(str_compiled) trexio_read_metadata_code = TREXIO_SUCCESS endif end function trexio_read_metadata_code integer(trexio_exit_code) function trexio_read_metadata_author (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: metadata_author_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc allocate(str_compiled(metadata_author_num*(max_str_len+1)+1)) rc = trexio_read_metadata_author_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_metadata_author = rc else call trexio_str2strarray(str_compiled, metadata_author_num, max_str_len, dset) deallocate(str_compiled) trexio_read_metadata_author = TREXIO_SUCCESS endif end function trexio_read_metadata_author integer(trexio_exit_code) function trexio_read_nucleus_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: nucleus_num integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc allocate(str_compiled(nucleus_num*(max_str_len+1)+1)) rc = trexio_read_nucleus_label_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_nucleus_label = rc else call trexio_str2strarray(str_compiled, nucleus_num, max_str_len, dset) deallocate(str_compiled) trexio_read_nucleus_label = TREXIO_SUCCESS endif end function trexio_read_nucleus_label integer(trexio_exit_code) function trexio_read_mo_class (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc allocate(str_compiled(mo_num*(max_str_len+1)+1)) rc = trexio_read_mo_class_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_mo_class = rc else call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) deallocate(str_compiled) trexio_read_mo_class = TREXIO_SUCCESS endif end function trexio_read_mo_class integer(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc allocate(str_compiled(mo_num*(max_str_len+1)+1)) rc = trexio_read_mo_symmetry_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_mo_symmetry = rc else call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) deallocate(str_compiled) trexio_read_mo_symmetry = TREXIO_SUCCESS endif end function trexio_read_mo_symmetry integer(trexio_exit_code) function trexio_read_state_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: state_num integer(trexio_exit_code) :: rc rc = trexio_read_state_num_64(trex_file, state_num) if (rc /= TREXIO_SUCCESS) trexio_read_state_label = rc allocate(str_compiled(state_num*(max_str_len+1)+1)) rc = trexio_read_state_label_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_state_label = rc else call trexio_str2strarray(str_compiled, state_num, max_str_len, dset) deallocate(str_compiled) trexio_read_state_label = TREXIO_SUCCESS endif end function trexio_read_state_label integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_metadata_package_version = trexio_write_metadata_package_version_c(trex_file, str_c, max_str_len) end function trexio_write_metadata_package_version integer(trexio_exit_code) function trexio_write_metadata_description (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_metadata_description = trexio_write_metadata_description_c(trex_file, str_c, max_str_len) end function trexio_write_metadata_description integer(trexio_exit_code) function trexio_write_nucleus_point_group (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_nucleus_point_group = trexio_write_nucleus_point_group_c(trex_file, str_c, max_str_len) end function trexio_write_nucleus_point_group integer(trexio_exit_code) function trexio_write_basis_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_basis_type = trexio_write_basis_type_c(trex_file, str_c, max_str_len) end function trexio_write_basis_type integer(trexio_exit_code) function trexio_write_mo_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_mo_type = trexio_write_mo_type_c(trex_file, str_c, max_str_len) end function trexio_write_mo_type integer(trexio_exit_code) function trexio_write_metadata_code (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: metadata_code_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) then trexio_write_metadata_code = rc else call trexio_strarray2str(dset, metadata_code_num, max_str_len, str_compiled) trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_metadata_code integer(trexio_exit_code) function trexio_write_metadata_author (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: metadata_author_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) then trexio_write_metadata_author = rc else call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled) trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_metadata_author integer(trexio_exit_code) function trexio_write_nucleus_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: nucleus_num integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) then trexio_write_nucleus_label = rc else call trexio_strarray2str(dset, nucleus_num, max_str_len, str_compiled) trexio_write_nucleus_label = trexio_write_nucleus_label_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_nucleus_label integer(trexio_exit_code) function trexio_write_mo_class (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then trexio_write_mo_class = rc else call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) trexio_write_mo_class = trexio_write_mo_class_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_mo_class integer(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then trexio_write_mo_symmetry = rc else call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) trexio_write_mo_symmetry = trexio_write_mo_symmetry_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_mo_symmetry integer(trexio_exit_code) function trexio_write_state_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: state_num integer(trexio_exit_code) :: rc rc = trexio_read_state_num_64(trex_file, state_num) if (rc /= TREXIO_SUCCESS) then trexio_write_state_label = rc else call trexio_strarray2str(dset, state_num, max_str_len, str_compiled) trexio_write_state_label = trexio_write_state_label_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_state_label end module trexio trexio-2.2.3/include/config.h.in0000664000175100017510000000763714315263643013447 00000000000000/* include/config.h.in. Generated from configure.ac by autoheader. */ /* Define when using the profiler tool */ #undef ENABLE_PROF /* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */ #undef FC_NO_MINUS_C_MINUS_O /* Git SHA1 Hash */ #undef GIT_HASH /* Define to 1 if you have the header file. */ #undef HAVE_DLFCN_H /* Define to 1 if you have the header file. */ #undef HAVE_FCNTL_H /* Defined if you have HDF5 support */ #undef HAVE_HDF5 /* Define to 1 if you have the header file. */ #undef HAVE_INTTYPES_H /* Define to 1 if you have the `efence' library (-lefence). */ #undef HAVE_LIBEFENCE /* Define to 1 if you have the header file. */ #undef HAVE_MATH_H /* Define to 1 if you have the header file. */ #undef HAVE_MEMORY_H /* Define to 1 if you have the `memset' function. */ #undef HAVE_MEMSET /* Define to 1 if you have the `mkdir' function. */ #undef HAVE_MKDIR /* Define to 1 if you have the header file. */ #undef HAVE_PTHREAD_H /* Define to 1 if you have the header file. */ #undef HAVE_STDBOOL_H /* Define to 1 if you have the header file. */ #undef HAVE_STDINT_H /* Define to 1 if you have the header file. */ #undef HAVE_STDLIB_H /* Define to 1 if you have the `strerror' function. */ #undef HAVE_STRERROR /* Define to 1 if you have the header file. */ #undef HAVE_STRINGS_H /* Define to 1 if you have the header file. */ #undef HAVE_STRING_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_STAT_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_TYPES_H /* Define to 1 if you have the header file. */ #undef HAVE_UNISTD_H /* Define to the sub-directory where libtool stores uninstalled libraries. */ #undef LT_OBJDIR /* Define to use debugging malloc/free */ #undef MALLOC_TRACE /* Define to 1 if your C compiler doesn't accept -c and -o together. */ #undef NO_MINUS_C_MINUS_O /* Name of package */ #undef PACKAGE /* Define to the address where bug reports for this package should be sent. */ #undef PACKAGE_BUGREPORT /* Define to the full name of this package. */ #undef PACKAGE_NAME /* Define to the full name and version of this package. */ #undef PACKAGE_STRING /* Define to the one symbol short name of this package. */ #undef PACKAGE_TARNAME /* Define to the home page for this package. */ #undef PACKAGE_URL /* Define to the version of this package. */ #undef PACKAGE_VERSION /* Define to 1 if you have the ANSI C header files. */ #undef STDC_HEADERS /* user name */ #undef TREXIO_USER_NAME /* Version number of package */ #undef VERSION /* major version */ #undef VERSION_MAJOR /* minor version */ #undef VERSION_MINOR /* patch version */ #undef VERSION_PATCH /* Define for Solaris 2.5.1 so the uint32_t typedef from , , or is not used. If the typedef were allowed, the #define below would cause a syntax error. */ #undef _UINT32_T /* Define for Solaris 2.5.1 so the uint64_t typedef from , , or is not used. If the typedef were allowed, the #define below would cause a syntax error. */ #undef _UINT64_T /* Define to the type of a signed integer type of width exactly 32 bits if such a type exists and the standard includes do not define it. */ #undef int32_t /* Define to the type of a signed integer type of width exactly 64 bits if such a type exists and the standard includes do not define it. */ #undef int64_t /* Define to `unsigned int' if does not define. */ #undef size_t /* Define to the type of an unsigned integer type of width exactly 32 bits if such a type exists and the standard includes do not define it. */ #undef uint32_t /* Define to the type of an unsigned integer type of width exactly 64 bits if such a type exists and the standard includes do not define it. */ #undef uint64_t trexio-2.2.3/include/trexio.h0000664000175100017510000032603214315263733013100 00000000000000/* This file was generated from the templator_front.org org-mode file. To generate it, open templator_front.org in Emacs and execute M-x org-babel-tangle */ #ifndef TREXIO_H #define TREXIO_H #include #include typedef int32_t trexio_exit_code; #define TREXIO_FAILURE ((trexio_exit_code) -1) #define TREXIO_SUCCESS ((trexio_exit_code) 0) #define TREXIO_INVALID_ARG_1 ((trexio_exit_code) 1) #define TREXIO_INVALID_ARG_2 ((trexio_exit_code) 2) #define TREXIO_INVALID_ARG_3 ((trexio_exit_code) 3) #define TREXIO_INVALID_ARG_4 ((trexio_exit_code) 4) #define TREXIO_INVALID_ARG_5 ((trexio_exit_code) 5) #define TREXIO_END ((trexio_exit_code) 6) #define TREXIO_READONLY ((trexio_exit_code) 7) #define TREXIO_ERRNO ((trexio_exit_code) 8) #define TREXIO_INVALID_ID ((trexio_exit_code) 9) #define TREXIO_ALLOCATION_FAILED ((trexio_exit_code) 10) #define TREXIO_HAS_NOT ((trexio_exit_code) 11) #define TREXIO_INVALID_NUM ((trexio_exit_code) 12) #define TREXIO_ATTR_ALREADY_EXISTS ((trexio_exit_code) 13) #define TREXIO_DSET_ALREADY_EXISTS ((trexio_exit_code) 14) #define TREXIO_OPEN_ERROR ((trexio_exit_code) 15) #define TREXIO_LOCK_ERROR ((trexio_exit_code) 16) #define TREXIO_UNLOCK_ERROR ((trexio_exit_code) 17) #define TREXIO_FILE_ERROR ((trexio_exit_code) 18) #define TREXIO_GROUP_READ_ERROR ((trexio_exit_code) 19) #define TREXIO_GROUP_WRITE_ERROR ((trexio_exit_code) 20) #define TREXIO_ELEM_READ_ERROR ((trexio_exit_code) 21) #define TREXIO_ELEM_WRITE_ERROR ((trexio_exit_code) 22) #define TREXIO_UNSAFE_ARRAY_DIM ((trexio_exit_code) 23) #define TREXIO_ATTR_MISSING ((trexio_exit_code) 24) #define TREXIO_DSET_MISSING ((trexio_exit_code) 25) #define TREXIO_BACK_END_MISSING ((trexio_exit_code) 26) #define TREXIO_INVALID_ARG_6 ((trexio_exit_code) 27) #define TREXIO_INVALID_ARG_7 ((trexio_exit_code) 28) #define TREXIO_INVALID_ARG_8 ((trexio_exit_code) 29) #define TREXIO_INVALID_STR_LEN ((trexio_exit_code) 30) #define TREXIO_INT_SIZE_OVERFLOW ((trexio_exit_code) 31) #define TREXIO_SAFE_MODE ((trexio_exit_code) 32) #define TREXIO_INVALID_ELECTRON_NUM ((trexio_exit_code) 33) #define TREXIO_INVALID_DETERMINANT_NUM ((trexio_exit_code) 34) #define TREXIO_INVALID_STATE ((trexio_exit_code) 35) #define TREXIO_VERSION_PARSING_ISSUE ((trexio_exit_code) 36) const char* trexio_string_of_error(const trexio_exit_code error); void trexio_string_of_error_f(const trexio_exit_code error, char result[128]); typedef int32_t back_end_t; #define TREXIO_HDF5 ( (back_end_t) 0 ) #define TREXIO_TEXT ( (back_end_t) 1 ) #define TREXIO_INVALID_BACK_END ( (back_end_t) 2 ) #define TREXIO_AUTO TREXIO_INVALID_BACK_END /*#define TREXIO_JSON ( (back_end_t) 2 )*/ #define TREXIO_DELIM "\n" bool trexio_has_backend(back_end_t back_end); bool trexio_has_back_end(back_end_t back_end); typedef struct trexio_s trexio_t; trexio_t* trexio_open(const char* file_name, const char mode, const back_end_t back_end, trexio_exit_code* const rc_open); trexio_exit_code trexio_set_one_based(trexio_t* file); trexio_exit_code trexio_close(trexio_t* file); trexio_exit_code trexio_flush(trexio_t* file); trexio_exit_code trexio_inquire(const char* file_name); trexio_exit_code trexio_set_state(trexio_t* file, const int32_t num); trexio_exit_code trexio_get_state(trexio_t* file, int32_t* const num); trexio_exit_code trexio_info(void); trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_flag); typedef int64_t bitfield_t; #define TREXIO_ORBITAL_SHIFT 1 #define TREXIO_INT_SIZE 64 #define TREXIO_NORB_PER_INT ( 8*sizeof(bitfield_t) ) #define TREXIO_NORB_PER_INT_SHIFT ( trailz( TREXIO_NORB_PER_INT ) ) trexio_exit_code trexio_to_orbital_list (const int32_t N_int, const bitfield_t* d1, int32_t* const list, int32_t* const occupied_num); trexio_exit_code trexio_to_orbital_list_up_dn (const int32_t N_int, const bitfield_t* d1, int32_t* const list_up, int32_t* const list_dn, int32_t* const occ_num_up, int32_t* const occ_num_dn); trexio_exit_code trexio_safe_to_orbital_list (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_out, const int64_t dim_out, int32_t* const num); trexio_exit_code trexio_safe_to_orbital_list_up_dn (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_up_out, const int64_t dim_up_out, int32_t* const dset_dn_out, const int64_t dim_dn_out, int32_t* const num_up, int32_t* const num_dn); trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list, const int32_t occupied_num, bitfield_t* const bit_list, const int32_t N_int); #define TREXIO_PACKAGE_VERSION "2.2.3" #define TREXIO_VERSION_MAJOR 2 #define TREXIO_VERSION_MINOR 2 #define TREXIO_VERSION_PATCH 3 #define TREXIO_GIT_HASH "8cc4f848f5419534388b33840d4374653a5d8ead" trexio_exit_code trexio_delete_metadata(trexio_t* const file); trexio_exit_code trexio_delete_electron(trexio_t* const file); trexio_exit_code trexio_delete_nucleus(trexio_t* const file); trexio_exit_code trexio_delete_ecp(trexio_t* const file); trexio_exit_code trexio_delete_basis(trexio_t* const file); trexio_exit_code trexio_delete_ao(trexio_t* const file); trexio_exit_code trexio_delete_ao_1e_int(trexio_t* const file); trexio_exit_code trexio_delete_ao_2e_int(trexio_t* const file); trexio_exit_code trexio_delete_mo(trexio_t* const file); trexio_exit_code trexio_delete_mo_1e_int(trexio_t* const file); trexio_exit_code trexio_delete_mo_2e_int(trexio_t* const file); trexio_exit_code trexio_delete_determinant(trexio_t* const file); trexio_exit_code trexio_delete_csf(trexio_t* const file); trexio_exit_code trexio_delete_state(trexio_t* const file); trexio_exit_code trexio_delete_rdm(trexio_t* const file); trexio_exit_code trexio_delete_cell(trexio_t* const file); trexio_exit_code trexio_delete_pbc(trexio_t* const file); trexio_exit_code trexio_delete_qmc(trexio_t* const file); trexio_exit_code trexio_has_metadata_code_num(trexio_t* const file); trexio_exit_code trexio_read_metadata_code_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_code_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_code_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_code_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_code_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_metadata_code_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_metadata_author_num(trexio_t* const file); trexio_exit_code trexio_read_metadata_author_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_author_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_author_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_author_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_author_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_metadata_author_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_metadata_unsafe(trexio_t* const file); trexio_exit_code trexio_read_metadata_unsafe(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_unsafe(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_unsafe_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_metadata_unsafe_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_metadata_unsafe_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_metadata_unsafe_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_electron_num(trexio_t* const file); trexio_exit_code trexio_read_electron_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_electron_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_electron_up_num(trexio_t* const file); trexio_exit_code trexio_read_electron_up_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_up_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_up_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_up_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_up_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_electron_up_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_electron_dn_num(trexio_t* const file); trexio_exit_code trexio_read_electron_dn_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_dn_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_dn_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_electron_dn_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_electron_dn_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_electron_dn_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_nucleus_num(trexio_t* const file); trexio_exit_code trexio_read_nucleus_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_nucleus_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_nucleus_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_nucleus_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_nucleus_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_nucleus_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_nucleus_repulsion(trexio_t* const file); trexio_exit_code trexio_read_nucleus_repulsion(trexio_t* const file, double* const num); trexio_exit_code trexio_write_nucleus_repulsion(trexio_t* const file, const double num); trexio_exit_code trexio_read_nucleus_repulsion_32(trexio_t* const file, float* const num); trexio_exit_code trexio_write_nucleus_repulsion_32(trexio_t* const file, const float num); trexio_exit_code trexio_read_nucleus_repulsion_64(trexio_t* const file, double* const num); trexio_exit_code trexio_write_nucleus_repulsion_64(trexio_t* const file, const double num); trexio_exit_code trexio_has_ecp_num(trexio_t* const file); trexio_exit_code trexio_read_ecp_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ecp_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ecp_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ecp_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ecp_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_ecp_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_basis_prim_num(trexio_t* const file); trexio_exit_code trexio_read_basis_prim_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_basis_prim_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_basis_prim_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_basis_prim_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_basis_prim_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_basis_prim_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_basis_shell_num(trexio_t* const file); trexio_exit_code trexio_read_basis_shell_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_basis_shell_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_basis_shell_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_basis_shell_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_basis_shell_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_basis_shell_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_ao_cartesian(trexio_t* const file); trexio_exit_code trexio_read_ao_cartesian(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ao_cartesian(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ao_cartesian_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ao_cartesian_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ao_cartesian_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_ao_cartesian_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_ao_num(trexio_t* const file); trexio_exit_code trexio_read_ao_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ao_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ao_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_ao_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_ao_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_ao_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_mo_num(trexio_t* const file); trexio_exit_code trexio_read_mo_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_mo_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_mo_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_mo_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_mo_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_mo_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_determinant_num(trexio_t* const file); trexio_exit_code trexio_read_determinant_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_read_determinant_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_read_determinant_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_has_csf_num(trexio_t* const file); trexio_exit_code trexio_read_csf_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_read_csf_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_read_csf_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_has_state_num(trexio_t* const file); trexio_exit_code trexio_read_state_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_state_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_state_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_state_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_state_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_state_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_pbc_periodic(trexio_t* const file); trexio_exit_code trexio_read_pbc_periodic(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_pbc_periodic(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_pbc_periodic_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_pbc_periodic_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_pbc_periodic_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_pbc_periodic_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_qmc_num(trexio_t* const file); trexio_exit_code trexio_read_qmc_num(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_qmc_num(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_qmc_num_32(trexio_t* const file, int32_t* const num); trexio_exit_code trexio_write_qmc_num_32(trexio_t* const file, const int32_t num); trexio_exit_code trexio_read_qmc_num_64(trexio_t* const file, int64_t* const num); trexio_exit_code trexio_write_qmc_num_64(trexio_t* const file, const int64_t num); trexio_exit_code trexio_has_metadata_package_version(trexio_t* const file); trexio_exit_code trexio_read_metadata_package_version(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_package_version(trexio_t* const file, const char* str, const int32_t max_str_len); trexio_exit_code trexio_has_metadata_description(trexio_t* const file); trexio_exit_code trexio_read_metadata_description(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_description(trexio_t* const file, const char* str, const int32_t max_str_len); trexio_exit_code trexio_has_nucleus_point_group(trexio_t* const file); trexio_exit_code trexio_read_nucleus_point_group(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_nucleus_point_group(trexio_t* const file, const char* str, const int32_t max_str_len); trexio_exit_code trexio_has_basis_type(trexio_t* const file); trexio_exit_code trexio_read_basis_type(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_basis_type(trexio_t* const file, const char* str, const int32_t max_str_len); trexio_exit_code trexio_has_mo_type(trexio_t* const file); trexio_exit_code trexio_read_mo_type(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_mo_type(trexio_t* const file, const char* str, const int32_t max_str_len); trexio_exit_code trexio_has_nucleus_charge(trexio_t* const file); trexio_exit_code trexio_read_nucleus_charge(trexio_t* const file, double* const nucleus_charge); trexio_exit_code trexio_write_nucleus_charge(trexio_t* const file, const double* nucleus_charge); trexio_exit_code trexio_read_nucleus_charge_32(trexio_t* const file, float* const nucleus_charge); trexio_exit_code trexio_write_nucleus_charge_32(trexio_t* const file, const float* nucleus_charge); trexio_exit_code trexio_read_nucleus_charge_64(trexio_t* const file, double* const nucleus_charge); trexio_exit_code trexio_write_nucleus_charge_64(trexio_t* const file, const double* nucleus_charge); trexio_exit_code trexio_read_safe_nucleus_charge(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_charge(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_nucleus_charge_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_charge_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_nucleus_charge_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_charge_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_nucleus_coord(trexio_t* const file); trexio_exit_code trexio_read_nucleus_coord(trexio_t* const file, double* const nucleus_coord); trexio_exit_code trexio_write_nucleus_coord(trexio_t* const file, const double* nucleus_coord); trexio_exit_code trexio_read_nucleus_coord_32(trexio_t* const file, float* const nucleus_coord); trexio_exit_code trexio_write_nucleus_coord_32(trexio_t* const file, const float* nucleus_coord); trexio_exit_code trexio_read_nucleus_coord_64(trexio_t* const file, double* const nucleus_coord); trexio_exit_code trexio_write_nucleus_coord_64(trexio_t* const file, const double* nucleus_coord); trexio_exit_code trexio_read_safe_nucleus_coord(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_coord(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_nucleus_coord_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_coord_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_nucleus_coord_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_nucleus_coord_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_max_ang_mom_plus_1(trexio_t* const file); trexio_exit_code trexio_read_ecp_max_ang_mom_plus_1(trexio_t* const file, int32_t* const ecp_max_ang_mom_plus_1); trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1(trexio_t* const file, const int32_t* ecp_max_ang_mom_plus_1); trexio_exit_code trexio_read_ecp_max_ang_mom_plus_1_32(trexio_t* const file, int32_t* const ecp_max_ang_mom_plus_1); trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1_32(trexio_t* const file, const int32_t* ecp_max_ang_mom_plus_1); trexio_exit_code trexio_read_ecp_max_ang_mom_plus_1_64(trexio_t* const file, int64_t* const ecp_max_ang_mom_plus_1); trexio_exit_code trexio_write_ecp_max_ang_mom_plus_1_64(trexio_t* const file, const int64_t* ecp_max_ang_mom_plus_1); trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_max_ang_mom_plus_1_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_max_ang_mom_plus_1_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_z_core(trexio_t* const file); trexio_exit_code trexio_read_ecp_z_core(trexio_t* const file, int32_t* const ecp_z_core); trexio_exit_code trexio_write_ecp_z_core(trexio_t* const file, const int32_t* ecp_z_core); trexio_exit_code trexio_read_ecp_z_core_32(trexio_t* const file, int32_t* const ecp_z_core); trexio_exit_code trexio_write_ecp_z_core_32(trexio_t* const file, const int32_t* ecp_z_core); trexio_exit_code trexio_read_ecp_z_core_64(trexio_t* const file, int64_t* const ecp_z_core); trexio_exit_code trexio_write_ecp_z_core_64(trexio_t* const file, const int64_t* ecp_z_core); trexio_exit_code trexio_read_safe_ecp_z_core(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_z_core(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_z_core_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_z_core_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_z_core_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_z_core_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_ang_mom(trexio_t* const file); trexio_exit_code trexio_read_ecp_ang_mom(trexio_t* const file, int32_t* const ecp_ang_mom); trexio_exit_code trexio_write_ecp_ang_mom(trexio_t* const file, const int32_t* ecp_ang_mom); trexio_exit_code trexio_read_ecp_ang_mom_32(trexio_t* const file, int32_t* const ecp_ang_mom); trexio_exit_code trexio_write_ecp_ang_mom_32(trexio_t* const file, const int32_t* ecp_ang_mom); trexio_exit_code trexio_read_ecp_ang_mom_64(trexio_t* const file, int64_t* const ecp_ang_mom); trexio_exit_code trexio_write_ecp_ang_mom_64(trexio_t* const file, const int64_t* ecp_ang_mom); trexio_exit_code trexio_read_safe_ecp_ang_mom(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_ang_mom(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_ang_mom_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_ang_mom_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_ang_mom_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_ang_mom_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_nucleus_index(trexio_t* const file); trexio_exit_code trexio_read_ecp_nucleus_index(trexio_t* const file, int32_t* const ecp_nucleus_index); trexio_exit_code trexio_write_ecp_nucleus_index(trexio_t* const file, const int32_t* ecp_nucleus_index); trexio_exit_code trexio_read_ecp_nucleus_index_32(trexio_t* const file, int32_t* const ecp_nucleus_index); trexio_exit_code trexio_write_ecp_nucleus_index_32(trexio_t* const file, const int32_t* ecp_nucleus_index); trexio_exit_code trexio_read_ecp_nucleus_index_64(trexio_t* const file, int64_t* const ecp_nucleus_index); trexio_exit_code trexio_write_ecp_nucleus_index_64(trexio_t* const file, const int64_t* ecp_nucleus_index); trexio_exit_code trexio_read_safe_ecp_nucleus_index(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_nucleus_index(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_nucleus_index_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_nucleus_index_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_nucleus_index_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_nucleus_index_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_exponent(trexio_t* const file); trexio_exit_code trexio_read_ecp_exponent(trexio_t* const file, double* const ecp_exponent); trexio_exit_code trexio_write_ecp_exponent(trexio_t* const file, const double* ecp_exponent); trexio_exit_code trexio_read_ecp_exponent_32(trexio_t* const file, float* const ecp_exponent); trexio_exit_code trexio_write_ecp_exponent_32(trexio_t* const file, const float* ecp_exponent); trexio_exit_code trexio_read_ecp_exponent_64(trexio_t* const file, double* const ecp_exponent); trexio_exit_code trexio_write_ecp_exponent_64(trexio_t* const file, const double* ecp_exponent); trexio_exit_code trexio_read_safe_ecp_exponent(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_exponent(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_exponent_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_exponent_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_exponent_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_exponent_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_coefficient(trexio_t* const file); trexio_exit_code trexio_read_ecp_coefficient(trexio_t* const file, double* const ecp_coefficient); trexio_exit_code trexio_write_ecp_coefficient(trexio_t* const file, const double* ecp_coefficient); trexio_exit_code trexio_read_ecp_coefficient_32(trexio_t* const file, float* const ecp_coefficient); trexio_exit_code trexio_write_ecp_coefficient_32(trexio_t* const file, const float* ecp_coefficient); trexio_exit_code trexio_read_ecp_coefficient_64(trexio_t* const file, double* const ecp_coefficient); trexio_exit_code trexio_write_ecp_coefficient_64(trexio_t* const file, const double* ecp_coefficient); trexio_exit_code trexio_read_safe_ecp_coefficient(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_coefficient(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_coefficient_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_coefficient_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_coefficient_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_coefficient_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ecp_power(trexio_t* const file); trexio_exit_code trexio_read_ecp_power(trexio_t* const file, int32_t* const ecp_power); trexio_exit_code trexio_write_ecp_power(trexio_t* const file, const int32_t* ecp_power); trexio_exit_code trexio_read_ecp_power_32(trexio_t* const file, int32_t* const ecp_power); trexio_exit_code trexio_write_ecp_power_32(trexio_t* const file, const int32_t* ecp_power); trexio_exit_code trexio_read_ecp_power_64(trexio_t* const file, int64_t* const ecp_power); trexio_exit_code trexio_write_ecp_power_64(trexio_t* const file, const int64_t* ecp_power); trexio_exit_code trexio_read_safe_ecp_power(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_power(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_power_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_power_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ecp_power_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ecp_power_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_nucleus_index(trexio_t* const file); trexio_exit_code trexio_read_basis_nucleus_index(trexio_t* const file, int32_t* const basis_nucleus_index); trexio_exit_code trexio_write_basis_nucleus_index(trexio_t* const file, const int32_t* basis_nucleus_index); trexio_exit_code trexio_read_basis_nucleus_index_32(trexio_t* const file, int32_t* const basis_nucleus_index); trexio_exit_code trexio_write_basis_nucleus_index_32(trexio_t* const file, const int32_t* basis_nucleus_index); trexio_exit_code trexio_read_basis_nucleus_index_64(trexio_t* const file, int64_t* const basis_nucleus_index); trexio_exit_code trexio_write_basis_nucleus_index_64(trexio_t* const file, const int64_t* basis_nucleus_index); trexio_exit_code trexio_read_safe_basis_nucleus_index(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_nucleus_index(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_nucleus_index_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_nucleus_index_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_nucleus_index_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_nucleus_index_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_shell_ang_mom(trexio_t* const file); trexio_exit_code trexio_read_basis_shell_ang_mom(trexio_t* const file, int32_t* const basis_shell_ang_mom); trexio_exit_code trexio_write_basis_shell_ang_mom(trexio_t* const file, const int32_t* basis_shell_ang_mom); trexio_exit_code trexio_read_basis_shell_ang_mom_32(trexio_t* const file, int32_t* const basis_shell_ang_mom); trexio_exit_code trexio_write_basis_shell_ang_mom_32(trexio_t* const file, const int32_t* basis_shell_ang_mom); trexio_exit_code trexio_read_basis_shell_ang_mom_64(trexio_t* const file, int64_t* const basis_shell_ang_mom); trexio_exit_code trexio_write_basis_shell_ang_mom_64(trexio_t* const file, const int64_t* basis_shell_ang_mom); trexio_exit_code trexio_read_safe_basis_shell_ang_mom(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_ang_mom(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_ang_mom_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_ang_mom_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_ang_mom_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_ang_mom_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_shell_factor(trexio_t* const file); trexio_exit_code trexio_read_basis_shell_factor(trexio_t* const file, double* const basis_shell_factor); trexio_exit_code trexio_write_basis_shell_factor(trexio_t* const file, const double* basis_shell_factor); trexio_exit_code trexio_read_basis_shell_factor_32(trexio_t* const file, float* const basis_shell_factor); trexio_exit_code trexio_write_basis_shell_factor_32(trexio_t* const file, const float* basis_shell_factor); trexio_exit_code trexio_read_basis_shell_factor_64(trexio_t* const file, double* const basis_shell_factor); trexio_exit_code trexio_write_basis_shell_factor_64(trexio_t* const file, const double* basis_shell_factor); trexio_exit_code trexio_read_safe_basis_shell_factor(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_factor(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_factor_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_factor_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_factor_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_factor_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_shell_index(trexio_t* const file); trexio_exit_code trexio_read_basis_shell_index(trexio_t* const file, int32_t* const basis_shell_index); trexio_exit_code trexio_write_basis_shell_index(trexio_t* const file, const int32_t* basis_shell_index); trexio_exit_code trexio_read_basis_shell_index_32(trexio_t* const file, int32_t* const basis_shell_index); trexio_exit_code trexio_write_basis_shell_index_32(trexio_t* const file, const int32_t* basis_shell_index); trexio_exit_code trexio_read_basis_shell_index_64(trexio_t* const file, int64_t* const basis_shell_index); trexio_exit_code trexio_write_basis_shell_index_64(trexio_t* const file, const int64_t* basis_shell_index); trexio_exit_code trexio_read_safe_basis_shell_index(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_index(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_index_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_index_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_shell_index_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_shell_index_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_exponent(trexio_t* const file); trexio_exit_code trexio_read_basis_exponent(trexio_t* const file, double* const basis_exponent); trexio_exit_code trexio_write_basis_exponent(trexio_t* const file, const double* basis_exponent); trexio_exit_code trexio_read_basis_exponent_32(trexio_t* const file, float* const basis_exponent); trexio_exit_code trexio_write_basis_exponent_32(trexio_t* const file, const float* basis_exponent); trexio_exit_code trexio_read_basis_exponent_64(trexio_t* const file, double* const basis_exponent); trexio_exit_code trexio_write_basis_exponent_64(trexio_t* const file, const double* basis_exponent); trexio_exit_code trexio_read_safe_basis_exponent(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_exponent(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_exponent_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_exponent_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_exponent_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_exponent_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_coefficient(trexio_t* const file); trexio_exit_code trexio_read_basis_coefficient(trexio_t* const file, double* const basis_coefficient); trexio_exit_code trexio_write_basis_coefficient(trexio_t* const file, const double* basis_coefficient); trexio_exit_code trexio_read_basis_coefficient_32(trexio_t* const file, float* const basis_coefficient); trexio_exit_code trexio_write_basis_coefficient_32(trexio_t* const file, const float* basis_coefficient); trexio_exit_code trexio_read_basis_coefficient_64(trexio_t* const file, double* const basis_coefficient); trexio_exit_code trexio_write_basis_coefficient_64(trexio_t* const file, const double* basis_coefficient); trexio_exit_code trexio_read_safe_basis_coefficient(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_coefficient(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_coefficient_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_coefficient_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_coefficient_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_coefficient_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_basis_prim_factor(trexio_t* const file); trexio_exit_code trexio_read_basis_prim_factor(trexio_t* const file, double* const basis_prim_factor); trexio_exit_code trexio_write_basis_prim_factor(trexio_t* const file, const double* basis_prim_factor); trexio_exit_code trexio_read_basis_prim_factor_32(trexio_t* const file, float* const basis_prim_factor); trexio_exit_code trexio_write_basis_prim_factor_32(trexio_t* const file, const float* basis_prim_factor); trexio_exit_code trexio_read_basis_prim_factor_64(trexio_t* const file, double* const basis_prim_factor); trexio_exit_code trexio_write_basis_prim_factor_64(trexio_t* const file, const double* basis_prim_factor); trexio_exit_code trexio_read_safe_basis_prim_factor(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_prim_factor(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_prim_factor_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_prim_factor_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_basis_prim_factor_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_basis_prim_factor_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_shell(trexio_t* const file); trexio_exit_code trexio_read_ao_shell(trexio_t* const file, int32_t* const ao_shell); trexio_exit_code trexio_write_ao_shell(trexio_t* const file, const int32_t* ao_shell); trexio_exit_code trexio_read_ao_shell_32(trexio_t* const file, int32_t* const ao_shell); trexio_exit_code trexio_write_ao_shell_32(trexio_t* const file, const int32_t* ao_shell); trexio_exit_code trexio_read_ao_shell_64(trexio_t* const file, int64_t* const ao_shell); trexio_exit_code trexio_write_ao_shell_64(trexio_t* const file, const int64_t* ao_shell); trexio_exit_code trexio_read_safe_ao_shell(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_shell(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_shell_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_shell_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_shell_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_shell_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_normalization(trexio_t* const file); trexio_exit_code trexio_read_ao_normalization(trexio_t* const file, double* const ao_normalization); trexio_exit_code trexio_write_ao_normalization(trexio_t* const file, const double* ao_normalization); trexio_exit_code trexio_read_ao_normalization_32(trexio_t* const file, float* const ao_normalization); trexio_exit_code trexio_write_ao_normalization_32(trexio_t* const file, const float* ao_normalization); trexio_exit_code trexio_read_ao_normalization_64(trexio_t* const file, double* const ao_normalization); trexio_exit_code trexio_write_ao_normalization_64(trexio_t* const file, const double* ao_normalization); trexio_exit_code trexio_read_safe_ao_normalization(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_normalization(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_normalization_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_normalization_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_normalization_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_normalization_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_overlap(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_overlap(trexio_t* const file, double* const ao_1e_int_overlap); trexio_exit_code trexio_write_ao_1e_int_overlap(trexio_t* const file, const double* ao_1e_int_overlap); trexio_exit_code trexio_read_ao_1e_int_overlap_32(trexio_t* const file, float* const ao_1e_int_overlap); trexio_exit_code trexio_write_ao_1e_int_overlap_32(trexio_t* const file, const float* ao_1e_int_overlap); trexio_exit_code trexio_read_ao_1e_int_overlap_64(trexio_t* const file, double* const ao_1e_int_overlap); trexio_exit_code trexio_write_ao_1e_int_overlap_64(trexio_t* const file, const double* ao_1e_int_overlap); trexio_exit_code trexio_read_safe_ao_1e_int_overlap(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_overlap_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_overlap_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_kinetic(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_kinetic(trexio_t* const file, double* const ao_1e_int_kinetic); trexio_exit_code trexio_write_ao_1e_int_kinetic(trexio_t* const file, const double* ao_1e_int_kinetic); trexio_exit_code trexio_read_ao_1e_int_kinetic_32(trexio_t* const file, float* const ao_1e_int_kinetic); trexio_exit_code trexio_write_ao_1e_int_kinetic_32(trexio_t* const file, const float* ao_1e_int_kinetic); trexio_exit_code trexio_read_ao_1e_int_kinetic_64(trexio_t* const file, double* const ao_1e_int_kinetic); trexio_exit_code trexio_write_ao_1e_int_kinetic_64(trexio_t* const file, const double* ao_1e_int_kinetic); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_potential_n_e(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_potential_n_e(trexio_t* const file, double* const ao_1e_int_potential_n_e); trexio_exit_code trexio_write_ao_1e_int_potential_n_e(trexio_t* const file, const double* ao_1e_int_potential_n_e); trexio_exit_code trexio_read_ao_1e_int_potential_n_e_32(trexio_t* const file, float* const ao_1e_int_potential_n_e); trexio_exit_code trexio_write_ao_1e_int_potential_n_e_32(trexio_t* const file, const float* ao_1e_int_potential_n_e); trexio_exit_code trexio_read_ao_1e_int_potential_n_e_64(trexio_t* const file, double* const ao_1e_int_potential_n_e); trexio_exit_code trexio_write_ao_1e_int_potential_n_e_64(trexio_t* const file, const double* ao_1e_int_potential_n_e); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_ecp(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_ecp(trexio_t* const file, double* const ao_1e_int_ecp); trexio_exit_code trexio_write_ao_1e_int_ecp(trexio_t* const file, const double* ao_1e_int_ecp); trexio_exit_code trexio_read_ao_1e_int_ecp_32(trexio_t* const file, float* const ao_1e_int_ecp); trexio_exit_code trexio_write_ao_1e_int_ecp_32(trexio_t* const file, const float* ao_1e_int_ecp); trexio_exit_code trexio_read_ao_1e_int_ecp_64(trexio_t* const file, double* const ao_1e_int_ecp); trexio_exit_code trexio_write_ao_1e_int_ecp_64(trexio_t* const file, const double* ao_1e_int_ecp); trexio_exit_code trexio_read_safe_ao_1e_int_ecp(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_ecp_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_ecp_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_core_hamiltonian(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian(trexio_t* const file, double* const ao_1e_int_core_hamiltonian); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian(trexio_t* const file, const double* ao_1e_int_core_hamiltonian); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_32(trexio_t* const file, float* const ao_1e_int_core_hamiltonian); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_32(trexio_t* const file, const float* ao_1e_int_core_hamiltonian); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_64(trexio_t* const file, double* const ao_1e_int_core_hamiltonian); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_64(trexio_t* const file, const double* ao_1e_int_core_hamiltonian); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_overlap_im(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_overlap_im(trexio_t* const file, double* const ao_1e_int_overlap_im); trexio_exit_code trexio_write_ao_1e_int_overlap_im(trexio_t* const file, const double* ao_1e_int_overlap_im); trexio_exit_code trexio_read_ao_1e_int_overlap_im_32(trexio_t* const file, float* const ao_1e_int_overlap_im); trexio_exit_code trexio_write_ao_1e_int_overlap_im_32(trexio_t* const file, const float* ao_1e_int_overlap_im); trexio_exit_code trexio_read_ao_1e_int_overlap_im_64(trexio_t* const file, double* const ao_1e_int_overlap_im); trexio_exit_code trexio_write_ao_1e_int_overlap_im_64(trexio_t* const file, const double* ao_1e_int_overlap_im); trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_overlap_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_overlap_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_kinetic_im(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_kinetic_im(trexio_t* const file, double* const ao_1e_int_kinetic_im); trexio_exit_code trexio_write_ao_1e_int_kinetic_im(trexio_t* const file, const double* ao_1e_int_kinetic_im); trexio_exit_code trexio_read_ao_1e_int_kinetic_im_32(trexio_t* const file, float* const ao_1e_int_kinetic_im); trexio_exit_code trexio_write_ao_1e_int_kinetic_im_32(trexio_t* const file, const float* ao_1e_int_kinetic_im); trexio_exit_code trexio_read_ao_1e_int_kinetic_im_64(trexio_t* const file, double* const ao_1e_int_kinetic_im); trexio_exit_code trexio_write_ao_1e_int_kinetic_im_64(trexio_t* const file, const double* ao_1e_int_kinetic_im); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_kinetic_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_kinetic_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_potential_n_e_im(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_potential_n_e_im(trexio_t* const file, double* const ao_1e_int_potential_n_e_im); trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im(trexio_t* const file, const double* ao_1e_int_potential_n_e_im); trexio_exit_code trexio_read_ao_1e_int_potential_n_e_im_32(trexio_t* const file, float* const ao_1e_int_potential_n_e_im); trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im_32(trexio_t* const file, const float* ao_1e_int_potential_n_e_im); trexio_exit_code trexio_read_ao_1e_int_potential_n_e_im_64(trexio_t* const file, double* const ao_1e_int_potential_n_e_im); trexio_exit_code trexio_write_ao_1e_int_potential_n_e_im_64(trexio_t* const file, const double* ao_1e_int_potential_n_e_im); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_potential_n_e_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_potential_n_e_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_ecp_im(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_ecp_im(trexio_t* const file, double* const ao_1e_int_ecp_im); trexio_exit_code trexio_write_ao_1e_int_ecp_im(trexio_t* const file, const double* ao_1e_int_ecp_im); trexio_exit_code trexio_read_ao_1e_int_ecp_im_32(trexio_t* const file, float* const ao_1e_int_ecp_im); trexio_exit_code trexio_write_ao_1e_int_ecp_im_32(trexio_t* const file, const float* ao_1e_int_ecp_im); trexio_exit_code trexio_read_ao_1e_int_ecp_im_64(trexio_t* const file, double* const ao_1e_int_ecp_im); trexio_exit_code trexio_write_ao_1e_int_ecp_im_64(trexio_t* const file, const double* ao_1e_int_ecp_im); trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_ecp_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_ecp_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_1e_int_core_hamiltonian_im(trexio_t* const file); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_im(trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im(trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_im_32(trexio_t* const file, float* const ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im_32(trexio_t* const file, const float* ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_ao_1e_int_core_hamiltonian_im_64(trexio_t* const file, double* const ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_ao_1e_int_core_hamiltonian_im_64(trexio_t* const file, const double* ao_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_ao_1e_int_core_hamiltonian_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_ao_1e_int_core_hamiltonian_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_coefficient(trexio_t* const file); trexio_exit_code trexio_read_mo_coefficient(trexio_t* const file, double* const mo_coefficient); trexio_exit_code trexio_write_mo_coefficient(trexio_t* const file, const double* mo_coefficient); trexio_exit_code trexio_read_mo_coefficient_32(trexio_t* const file, float* const mo_coefficient); trexio_exit_code trexio_write_mo_coefficient_32(trexio_t* const file, const float* mo_coefficient); trexio_exit_code trexio_read_mo_coefficient_64(trexio_t* const file, double* const mo_coefficient); trexio_exit_code trexio_write_mo_coefficient_64(trexio_t* const file, const double* mo_coefficient); trexio_exit_code trexio_read_safe_mo_coefficient(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_coefficient_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_coefficient_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_coefficient_im(trexio_t* const file); trexio_exit_code trexio_read_mo_coefficient_im(trexio_t* const file, double* const mo_coefficient_im); trexio_exit_code trexio_write_mo_coefficient_im(trexio_t* const file, const double* mo_coefficient_im); trexio_exit_code trexio_read_mo_coefficient_im_32(trexio_t* const file, float* const mo_coefficient_im); trexio_exit_code trexio_write_mo_coefficient_im_32(trexio_t* const file, const float* mo_coefficient_im); trexio_exit_code trexio_read_mo_coefficient_im_64(trexio_t* const file, double* const mo_coefficient_im); trexio_exit_code trexio_write_mo_coefficient_im_64(trexio_t* const file, const double* mo_coefficient_im); trexio_exit_code trexio_read_safe_mo_coefficient_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_coefficient_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_coefficient_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_coefficient_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_occupation(trexio_t* const file); trexio_exit_code trexio_read_mo_occupation(trexio_t* const file, double* const mo_occupation); trexio_exit_code trexio_write_mo_occupation(trexio_t* const file, const double* mo_occupation); trexio_exit_code trexio_read_mo_occupation_32(trexio_t* const file, float* const mo_occupation); trexio_exit_code trexio_write_mo_occupation_32(trexio_t* const file, const float* mo_occupation); trexio_exit_code trexio_read_mo_occupation_64(trexio_t* const file, double* const mo_occupation); trexio_exit_code trexio_write_mo_occupation_64(trexio_t* const file, const double* mo_occupation); trexio_exit_code trexio_read_safe_mo_occupation(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_occupation(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_occupation_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_occupation_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_occupation_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_occupation_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_energy(trexio_t* const file); trexio_exit_code trexio_read_mo_energy(trexio_t* const file, double* const mo_energy); trexio_exit_code trexio_write_mo_energy(trexio_t* const file, const double* mo_energy); trexio_exit_code trexio_read_mo_energy_32(trexio_t* const file, float* const mo_energy); trexio_exit_code trexio_write_mo_energy_32(trexio_t* const file, const float* mo_energy); trexio_exit_code trexio_read_mo_energy_64(trexio_t* const file, double* const mo_energy); trexio_exit_code trexio_write_mo_energy_64(trexio_t* const file, const double* mo_energy); trexio_exit_code trexio_read_safe_mo_energy(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_energy(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_energy_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_energy_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_energy_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_energy_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_spin(trexio_t* const file); trexio_exit_code trexio_read_mo_spin(trexio_t* const file, int32_t* const mo_spin); trexio_exit_code trexio_write_mo_spin(trexio_t* const file, const int32_t* mo_spin); trexio_exit_code trexio_read_mo_spin_32(trexio_t* const file, int32_t* const mo_spin); trexio_exit_code trexio_write_mo_spin_32(trexio_t* const file, const int32_t* mo_spin); trexio_exit_code trexio_read_mo_spin_64(trexio_t* const file, int64_t* const mo_spin); trexio_exit_code trexio_write_mo_spin_64(trexio_t* const file, const int64_t* mo_spin); trexio_exit_code trexio_read_safe_mo_spin(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_spin(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_spin_32(trexio_t* const file, int32_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_spin_32(trexio_t* const file, const int32_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_spin_64(trexio_t* const file, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_spin_64(trexio_t* const file, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_overlap(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_overlap(trexio_t* const file, double* const mo_1e_int_overlap); trexio_exit_code trexio_write_mo_1e_int_overlap(trexio_t* const file, const double* mo_1e_int_overlap); trexio_exit_code trexio_read_mo_1e_int_overlap_32(trexio_t* const file, float* const mo_1e_int_overlap); trexio_exit_code trexio_write_mo_1e_int_overlap_32(trexio_t* const file, const float* mo_1e_int_overlap); trexio_exit_code trexio_read_mo_1e_int_overlap_64(trexio_t* const file, double* const mo_1e_int_overlap); trexio_exit_code trexio_write_mo_1e_int_overlap_64(trexio_t* const file, const double* mo_1e_int_overlap); trexio_exit_code trexio_read_safe_mo_1e_int_overlap(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_overlap_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_overlap_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_kinetic(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_kinetic(trexio_t* const file, double* const mo_1e_int_kinetic); trexio_exit_code trexio_write_mo_1e_int_kinetic(trexio_t* const file, const double* mo_1e_int_kinetic); trexio_exit_code trexio_read_mo_1e_int_kinetic_32(trexio_t* const file, float* const mo_1e_int_kinetic); trexio_exit_code trexio_write_mo_1e_int_kinetic_32(trexio_t* const file, const float* mo_1e_int_kinetic); trexio_exit_code trexio_read_mo_1e_int_kinetic_64(trexio_t* const file, double* const mo_1e_int_kinetic); trexio_exit_code trexio_write_mo_1e_int_kinetic_64(trexio_t* const file, const double* mo_1e_int_kinetic); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_potential_n_e(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_potential_n_e(trexio_t* const file, double* const mo_1e_int_potential_n_e); trexio_exit_code trexio_write_mo_1e_int_potential_n_e(trexio_t* const file, const double* mo_1e_int_potential_n_e); trexio_exit_code trexio_read_mo_1e_int_potential_n_e_32(trexio_t* const file, float* const mo_1e_int_potential_n_e); trexio_exit_code trexio_write_mo_1e_int_potential_n_e_32(trexio_t* const file, const float* mo_1e_int_potential_n_e); trexio_exit_code trexio_read_mo_1e_int_potential_n_e_64(trexio_t* const file, double* const mo_1e_int_potential_n_e); trexio_exit_code trexio_write_mo_1e_int_potential_n_e_64(trexio_t* const file, const double* mo_1e_int_potential_n_e); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_ecp(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_ecp(trexio_t* const file, double* const mo_1e_int_ecp); trexio_exit_code trexio_write_mo_1e_int_ecp(trexio_t* const file, const double* mo_1e_int_ecp); trexio_exit_code trexio_read_mo_1e_int_ecp_32(trexio_t* const file, float* const mo_1e_int_ecp); trexio_exit_code trexio_write_mo_1e_int_ecp_32(trexio_t* const file, const float* mo_1e_int_ecp); trexio_exit_code trexio_read_mo_1e_int_ecp_64(trexio_t* const file, double* const mo_1e_int_ecp); trexio_exit_code trexio_write_mo_1e_int_ecp_64(trexio_t* const file, const double* mo_1e_int_ecp); trexio_exit_code trexio_read_safe_mo_1e_int_ecp(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_ecp_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_ecp_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_core_hamiltonian(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian(trexio_t* const file, double* const mo_1e_int_core_hamiltonian); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian(trexio_t* const file, const double* mo_1e_int_core_hamiltonian); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_32(trexio_t* const file, float* const mo_1e_int_core_hamiltonian); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_32(trexio_t* const file, const float* mo_1e_int_core_hamiltonian); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_64(trexio_t* const file, double* const mo_1e_int_core_hamiltonian); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_64(trexio_t* const file, const double* mo_1e_int_core_hamiltonian); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_overlap_im(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_overlap_im(trexio_t* const file, double* const mo_1e_int_overlap_im); trexio_exit_code trexio_write_mo_1e_int_overlap_im(trexio_t* const file, const double* mo_1e_int_overlap_im); trexio_exit_code trexio_read_mo_1e_int_overlap_im_32(trexio_t* const file, float* const mo_1e_int_overlap_im); trexio_exit_code trexio_write_mo_1e_int_overlap_im_32(trexio_t* const file, const float* mo_1e_int_overlap_im); trexio_exit_code trexio_read_mo_1e_int_overlap_im_64(trexio_t* const file, double* const mo_1e_int_overlap_im); trexio_exit_code trexio_write_mo_1e_int_overlap_im_64(trexio_t* const file, const double* mo_1e_int_overlap_im); trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_overlap_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_overlap_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_kinetic_im(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_kinetic_im(trexio_t* const file, double* const mo_1e_int_kinetic_im); trexio_exit_code trexio_write_mo_1e_int_kinetic_im(trexio_t* const file, const double* mo_1e_int_kinetic_im); trexio_exit_code trexio_read_mo_1e_int_kinetic_im_32(trexio_t* const file, float* const mo_1e_int_kinetic_im); trexio_exit_code trexio_write_mo_1e_int_kinetic_im_32(trexio_t* const file, const float* mo_1e_int_kinetic_im); trexio_exit_code trexio_read_mo_1e_int_kinetic_im_64(trexio_t* const file, double* const mo_1e_int_kinetic_im); trexio_exit_code trexio_write_mo_1e_int_kinetic_im_64(trexio_t* const file, const double* mo_1e_int_kinetic_im); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_kinetic_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_kinetic_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_potential_n_e_im(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_potential_n_e_im(trexio_t* const file, double* const mo_1e_int_potential_n_e_im); trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im(trexio_t* const file, const double* mo_1e_int_potential_n_e_im); trexio_exit_code trexio_read_mo_1e_int_potential_n_e_im_32(trexio_t* const file, float* const mo_1e_int_potential_n_e_im); trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im_32(trexio_t* const file, const float* mo_1e_int_potential_n_e_im); trexio_exit_code trexio_read_mo_1e_int_potential_n_e_im_64(trexio_t* const file, double* const mo_1e_int_potential_n_e_im); trexio_exit_code trexio_write_mo_1e_int_potential_n_e_im_64(trexio_t* const file, const double* mo_1e_int_potential_n_e_im); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_potential_n_e_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_potential_n_e_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_ecp_im(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_ecp_im(trexio_t* const file, double* const mo_1e_int_ecp_im); trexio_exit_code trexio_write_mo_1e_int_ecp_im(trexio_t* const file, const double* mo_1e_int_ecp_im); trexio_exit_code trexio_read_mo_1e_int_ecp_im_32(trexio_t* const file, float* const mo_1e_int_ecp_im); trexio_exit_code trexio_write_mo_1e_int_ecp_im_32(trexio_t* const file, const float* mo_1e_int_ecp_im); trexio_exit_code trexio_read_mo_1e_int_ecp_im_64(trexio_t* const file, double* const mo_1e_int_ecp_im); trexio_exit_code trexio_write_mo_1e_int_ecp_im_64(trexio_t* const file, const double* mo_1e_int_ecp_im); trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_ecp_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_ecp_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_mo_1e_int_core_hamiltonian_im(trexio_t* const file); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_im(trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im(trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_im_32(trexio_t* const file, float* const mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im_32(trexio_t* const file, const float* mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_mo_1e_int_core_hamiltonian_im_64(trexio_t* const file, double* const mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_write_mo_1e_int_core_hamiltonian_im_64(trexio_t* const file, const double* mo_1e_int_core_hamiltonian_im); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_mo_1e_int_core_hamiltonian_im_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_mo_1e_int_core_hamiltonian_im_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_rdm_1e(trexio_t* const file); trexio_exit_code trexio_read_rdm_1e(trexio_t* const file, double* const rdm_1e); trexio_exit_code trexio_write_rdm_1e(trexio_t* const file, const double* rdm_1e); trexio_exit_code trexio_read_rdm_1e_32(trexio_t* const file, float* const rdm_1e); trexio_exit_code trexio_write_rdm_1e_32(trexio_t* const file, const float* rdm_1e); trexio_exit_code trexio_read_rdm_1e_64(trexio_t* const file, double* const rdm_1e); trexio_exit_code trexio_write_rdm_1e_64(trexio_t* const file, const double* rdm_1e); trexio_exit_code trexio_read_safe_rdm_1e(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_rdm_1e_up(trexio_t* const file); trexio_exit_code trexio_read_rdm_1e_up(trexio_t* const file, double* const rdm_1e_up); trexio_exit_code trexio_write_rdm_1e_up(trexio_t* const file, const double* rdm_1e_up); trexio_exit_code trexio_read_rdm_1e_up_32(trexio_t* const file, float* const rdm_1e_up); trexio_exit_code trexio_write_rdm_1e_up_32(trexio_t* const file, const float* rdm_1e_up); trexio_exit_code trexio_read_rdm_1e_up_64(trexio_t* const file, double* const rdm_1e_up); trexio_exit_code trexio_write_rdm_1e_up_64(trexio_t* const file, const double* rdm_1e_up); trexio_exit_code trexio_read_safe_rdm_1e_up(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_up(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_up_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_up_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_up_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_up_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_rdm_1e_dn(trexio_t* const file); trexio_exit_code trexio_read_rdm_1e_dn(trexio_t* const file, double* const rdm_1e_dn); trexio_exit_code trexio_write_rdm_1e_dn(trexio_t* const file, const double* rdm_1e_dn); trexio_exit_code trexio_read_rdm_1e_dn_32(trexio_t* const file, float* const rdm_1e_dn); trexio_exit_code trexio_write_rdm_1e_dn_32(trexio_t* const file, const float* rdm_1e_dn); trexio_exit_code trexio_read_rdm_1e_dn_64(trexio_t* const file, double* const rdm_1e_dn); trexio_exit_code trexio_write_rdm_1e_dn_64(trexio_t* const file, const double* rdm_1e_dn); trexio_exit_code trexio_read_safe_rdm_1e_dn(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_dn(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_dn_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_dn_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_rdm_1e_dn_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_rdm_1e_dn_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_cell_a(trexio_t* const file); trexio_exit_code trexio_read_cell_a(trexio_t* const file, double* const cell_a); trexio_exit_code trexio_write_cell_a(trexio_t* const file, const double* cell_a); trexio_exit_code trexio_read_cell_a_32(trexio_t* const file, float* const cell_a); trexio_exit_code trexio_write_cell_a_32(trexio_t* const file, const float* cell_a); trexio_exit_code trexio_read_cell_a_64(trexio_t* const file, double* const cell_a); trexio_exit_code trexio_write_cell_a_64(trexio_t* const file, const double* cell_a); trexio_exit_code trexio_read_safe_cell_a(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_a(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_a_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_a_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_a_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_a_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_cell_b(trexio_t* const file); trexio_exit_code trexio_read_cell_b(trexio_t* const file, double* const cell_b); trexio_exit_code trexio_write_cell_b(trexio_t* const file, const double* cell_b); trexio_exit_code trexio_read_cell_b_32(trexio_t* const file, float* const cell_b); trexio_exit_code trexio_write_cell_b_32(trexio_t* const file, const float* cell_b); trexio_exit_code trexio_read_cell_b_64(trexio_t* const file, double* const cell_b); trexio_exit_code trexio_write_cell_b_64(trexio_t* const file, const double* cell_b); trexio_exit_code trexio_read_safe_cell_b(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_b(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_b_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_b_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_b_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_b_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_cell_c(trexio_t* const file); trexio_exit_code trexio_read_cell_c(trexio_t* const file, double* const cell_c); trexio_exit_code trexio_write_cell_c(trexio_t* const file, const double* cell_c); trexio_exit_code trexio_read_cell_c_32(trexio_t* const file, float* const cell_c); trexio_exit_code trexio_write_cell_c_32(trexio_t* const file, const float* cell_c); trexio_exit_code trexio_read_cell_c_64(trexio_t* const file, double* const cell_c); trexio_exit_code trexio_write_cell_c_64(trexio_t* const file, const double* cell_c); trexio_exit_code trexio_read_safe_cell_c(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_c(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_c_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_c_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_cell_c_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_cell_c_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_pbc_k_point(trexio_t* const file); trexio_exit_code trexio_read_pbc_k_point(trexio_t* const file, double* const pbc_k_point); trexio_exit_code trexio_write_pbc_k_point(trexio_t* const file, const double* pbc_k_point); trexio_exit_code trexio_read_pbc_k_point_32(trexio_t* const file, float* const pbc_k_point); trexio_exit_code trexio_write_pbc_k_point_32(trexio_t* const file, const float* pbc_k_point); trexio_exit_code trexio_read_pbc_k_point_64(trexio_t* const file, double* const pbc_k_point); trexio_exit_code trexio_write_pbc_k_point_64(trexio_t* const file, const double* pbc_k_point); trexio_exit_code trexio_read_safe_pbc_k_point(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_pbc_k_point(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_pbc_k_point_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_pbc_k_point_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_pbc_k_point_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_pbc_k_point_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_qmc_point(trexio_t* const file); trexio_exit_code trexio_read_qmc_point(trexio_t* const file, double* const qmc_point); trexio_exit_code trexio_write_qmc_point(trexio_t* const file, const double* qmc_point); trexio_exit_code trexio_read_qmc_point_32(trexio_t* const file, float* const qmc_point); trexio_exit_code trexio_write_qmc_point_32(trexio_t* const file, const float* qmc_point); trexio_exit_code trexio_read_qmc_point_64(trexio_t* const file, double* const qmc_point); trexio_exit_code trexio_write_qmc_point_64(trexio_t* const file, const double* qmc_point); trexio_exit_code trexio_read_safe_qmc_point(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_point(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_point_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_point_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_point_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_point_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_qmc_psi(trexio_t* const file); trexio_exit_code trexio_read_qmc_psi(trexio_t* const file, double* const qmc_psi); trexio_exit_code trexio_write_qmc_psi(trexio_t* const file, const double* qmc_psi); trexio_exit_code trexio_read_qmc_psi_32(trexio_t* const file, float* const qmc_psi); trexio_exit_code trexio_write_qmc_psi_32(trexio_t* const file, const float* qmc_psi); trexio_exit_code trexio_read_qmc_psi_64(trexio_t* const file, double* const qmc_psi); trexio_exit_code trexio_write_qmc_psi_64(trexio_t* const file, const double* qmc_psi); trexio_exit_code trexio_read_safe_qmc_psi(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_psi(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_psi_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_psi_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_psi_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_psi_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_qmc_e_loc(trexio_t* const file); trexio_exit_code trexio_read_qmc_e_loc(trexio_t* const file, double* const qmc_e_loc); trexio_exit_code trexio_write_qmc_e_loc(trexio_t* const file, const double* qmc_e_loc); trexio_exit_code trexio_read_qmc_e_loc_32(trexio_t* const file, float* const qmc_e_loc); trexio_exit_code trexio_write_qmc_e_loc_32(trexio_t* const file, const float* qmc_e_loc); trexio_exit_code trexio_read_qmc_e_loc_64(trexio_t* const file, double* const qmc_e_loc); trexio_exit_code trexio_write_qmc_e_loc_64(trexio_t* const file, const double* qmc_e_loc); trexio_exit_code trexio_read_safe_qmc_e_loc(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_e_loc(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_e_loc_32(trexio_t* const file, float* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_e_loc_32(trexio_t* const file, const float* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_qmc_e_loc_64(trexio_t* const file, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_qmc_e_loc_64(trexio_t* const file, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_has_ao_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_read_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_ao_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_ao_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_ao_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_read_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_ao_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_ao_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_mo_2e_int_eri(trexio_t* const file); trexio_exit_code trexio_read_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_mo_2e_int_eri_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_mo_2e_int_eri(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_mo_2e_int_eri_lr(trexio_t* const file); trexio_exit_code trexio_read_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_mo_2e_int_eri_lr_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_mo_2e_int_eri_lr(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_csf_det_coefficient(trexio_t* const file); trexio_exit_code trexio_read_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_csf_det_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_csf_det_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_rdm_2e(trexio_t* const file); trexio_exit_code trexio_read_rdm_2e(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_rdm_2e_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_rdm_2e(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_rdm_2e(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_rdm_2e_upup(trexio_t* const file); trexio_exit_code trexio_read_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_rdm_2e_upup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_rdm_2e_upup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_rdm_2e_dndn(trexio_t* const file); trexio_exit_code trexio_read_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_rdm_2e_dndn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_rdm_2e_dndn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_rdm_2e_updn(trexio_t* const file); trexio_exit_code trexio_read_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_rdm_2e_updn_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_rdm_2e_updn(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_rdm_2e_dnup(trexio_t* const file); trexio_exit_code trexio_read_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_rdm_2e_dnup_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); trexio_exit_code trexio_read_safe_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int32_t* const index_sparse_read, const int64_t size_index_read, double* const value_sparse_read, const int64_t size_value_read); trexio_exit_code trexio_write_safe_rdm_2e_dnup(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse_write, const int64_t size_index_write, const double* value_sparse_write, const int64_t size_value_write); trexio_exit_code trexio_has_metadata_code(trexio_t* const file); trexio_exit_code trexio_read_metadata_code_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_code_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_metadata_code(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_code(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_metadata_author(trexio_t* const file); trexio_exit_code trexio_read_metadata_author_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_author_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_metadata_author(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_metadata_author(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_nucleus_label(trexio_t* const file); trexio_exit_code trexio_read_nucleus_label_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_nucleus_label_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_nucleus_label(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_nucleus_label(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_mo_class(trexio_t* const file); trexio_exit_code trexio_read_mo_class_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_mo_class_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_mo_class(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_mo_class(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_mo_symmetry(trexio_t* const file); trexio_exit_code trexio_read_mo_symmetry_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_mo_symmetry_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_mo_symmetry(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_mo_symmetry(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_state_label(trexio_t* const file); trexio_exit_code trexio_read_state_label_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_state_label_low(trexio_t* const file, char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_state_label(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_state_label(trexio_t* const file, const char** dset_in, const int32_t max_str_len); trexio_exit_code trexio_has_metadata(trexio_t* const file); trexio_exit_code trexio_has_electron(trexio_t* const file); trexio_exit_code trexio_has_nucleus(trexio_t* const file); trexio_exit_code trexio_has_ecp(trexio_t* const file); trexio_exit_code trexio_has_basis(trexio_t* const file); trexio_exit_code trexio_has_ao(trexio_t* const file); trexio_exit_code trexio_has_ao_1e_int(trexio_t* const file); trexio_exit_code trexio_has_ao_2e_int(trexio_t* const file); trexio_exit_code trexio_has_mo(trexio_t* const file); trexio_exit_code trexio_has_mo_1e_int(trexio_t* const file); trexio_exit_code trexio_has_mo_2e_int(trexio_t* const file); trexio_exit_code trexio_has_determinant(trexio_t* const file); trexio_exit_code trexio_has_csf(trexio_t* const file); trexio_exit_code trexio_has_state(trexio_t* const file); trexio_exit_code trexio_has_rdm(trexio_t* const file); trexio_exit_code trexio_has_cell(trexio_t* const file); trexio_exit_code trexio_has_pbc(trexio_t* const file); trexio_exit_code trexio_has_qmc(trexio_t* const file); trexio_exit_code trexio_has_determinant_list(trexio_t* const file); trexio_exit_code trexio_has_determinant_coefficient(trexio_t* const file); trexio_exit_code trexio_read_determinant_list(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int64_t* const dset); trexio_exit_code trexio_read_safe_determinant_list(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out); trexio_exit_code trexio_read_determinant_coefficient(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, double* const dset); trexio_exit_code trexio_read_safe_determinant_coefficient(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_determinant_list(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset); trexio_exit_code trexio_write_safe_determinant_list(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in); trexio_exit_code trexio_write_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset); trexio_exit_code trexio_write_safe_determinant_coefficient(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_get_int64_num(trexio_t* const file, int32_t* const num); #endif trexio-2.2.3/INSTALL0000664000175100017510000003661414277417245011035 00000000000000Installation Instructions ************************* Copyright (C) 1994-1996, 1999-2002, 2004-2016 Free Software Foundation, Inc. Copying and distribution of this file, with or without modification, are permitted in any medium without royalty provided the copyright notice and this notice are preserved. This file is offered as-is, without warranty of any kind. Basic Installation ================== Briefly, the shell command './configure && make && make install' should configure, build, and install this package. The following more-detailed instructions are generic; see the 'README' file for instructions specific to this package. Some packages provide this 'INSTALL' file but do not implement all of the features documented below. The lack of an optional feature in a given package is not necessarily a bug. More recommendations for GNU packages can be found in *note Makefile Conventions: (standards)Makefile Conventions. The 'configure' shell script attempts to guess correct values for various system-dependent variables used during compilation. It uses those values to create a 'Makefile' in each directory of the package. It may also create one or more '.h' files containing system-dependent definitions. Finally, it creates a shell script 'config.status' that you can run in the future to recreate the current configuration, and a file 'config.log' containing compiler output (useful mainly for debugging 'configure'). It can also use an optional file (typically called 'config.cache' and enabled with '--cache-file=config.cache' or simply '-C') that saves the results of its tests to speed up reconfiguring. Caching is disabled by default to prevent problems with accidental use of stale cache files. If you need to do unusual things to compile the package, please try to figure out how 'configure' could check whether to do them, and mail diffs or instructions to the address given in the 'README' so they can be considered for the next release. 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Here is an example: ./configure CC=c99 CFLAGS=-g LIBS=-lposix *Note Defining Variables::, for more details. Compiling For Multiple Architectures ==================================== You can compile the package for more than one kind of computer at the same time, by placing the object files for each architecture in their own directory. To do this, you can use GNU 'make'. 'cd' to the directory where you want the object files and executables to go and run the 'configure' script. 'configure' automatically checks for the source code in the directory that 'configure' is in and in '..'. This is known as a "VPATH" build. With a non-GNU 'make', it is safer to compile the package for one architecture at a time in the source code directory. After you have installed the package for one architecture, use 'make distclean' before reconfiguring for another architecture. On MacOS X 10.5 and later systems, you can create libraries and executables that work on multiple system types--known as "fat" or "universal" binaries--by specifying multiple '-arch' options to the compiler but only a single '-arch' option to the preprocessor. Like this: ./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CXX="g++ -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CPP="gcc -E" CXXCPP="g++ -E" This is not guaranteed to produce working output in all cases, you may have to build one architecture at a time and combine the results using the 'lipo' tool if you have problems. Installation Names ================== By default, 'make install' installs the package's commands under '/usr/local/bin', include files under '/usr/local/include', etc. You can specify an installation prefix other than '/usr/local' by giving 'configure' the option '--prefix=PREFIX', where PREFIX must be an absolute file name. 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So, if you need '/usr/ucb' in your 'PATH', put it _after_ '/usr/bin'. On Haiku, software installed for all users goes in '/boot/common', not '/usr/local'. It is recommended to use the following options: ./configure --prefix=/boot/common Specifying the System Type ========================== There may be some features 'configure' cannot figure out automatically, but needs to determine by the type of machine the package will run on. Usually, assuming the package is built to be run on the _same_ architectures, 'configure' can figure that out, but if it prints a message saying it cannot guess the machine type, give it the '--build=TYPE' option. TYPE can either be a short name for the system type, such as 'sun4', or a canonical name which has the form: CPU-COMPANY-SYSTEM where SYSTEM can have one of these forms: OS KERNEL-OS See the file 'config.sub' for the possible values of each field. 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Defining Variables ================== Variables not defined in a site shell script can be set in the environment passed to 'configure'. However, some packages may run configure again during the build, and the customized values of these variables may be lost. In order to avoid this problem, you should set them in the 'configure' command line, using 'VAR=value'. For example: ./configure CC=/usr/local2/bin/gcc causes the specified 'gcc' to be used as the C compiler (unless it is overridden in the site shell script). Unfortunately, this technique does not work for 'CONFIG_SHELL' due to an Autoconf limitation. Until the limitation is lifted, you can use this workaround: CONFIG_SHELL=/bin/bash ./configure CONFIG_SHELL=/bin/bash 'configure' Invocation ====================== 'configure' recognizes the following options to control how it operates. '--help' '-h' Print a summary of all of the options to 'configure', and exit. '--help=short' '--help=recursive' Print a summary of the options unique to this package's 'configure', and exit. The 'short' variant lists options used only in the top level, while the 'recursive' variant lists options also present in any nested packages. '--version' '-V' Print the version of Autoconf used to generate the 'configure' script, and exit. '--cache-file=FILE' Enable the cache: use and save the results of the tests in FILE, traditionally 'config.cache'. FILE defaults to '/dev/null' to disable caching. '--config-cache' '-C' Alias for '--cache-file=config.cache'. '--quiet' '--silent' '-q' Do not print messages saying which checks are being made. To suppress all normal output, redirect it to '/dev/null' (any error messages will still be shown). '--srcdir=DIR' Look for the package's source code in directory DIR. Usually 'configure' can determine that directory automatically. '--prefix=DIR' Use DIR as the installation prefix. *note Installation Names:: for more details, including other options available for fine-tuning the installation locations. '--no-create' '-n' Run the configure checks, but stop before creating any output files. 'configure' also accepts some other, not widely useful, options. Run 'configure --help' for more details. trexio-2.2.3/tests/0000775000175100017510000000000014315264001011173 500000000000000trexio-2.2.3/tests/io_safe_dset_float_hdf5.c0000664000175100017510000001056314277417245016024 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_safe_dset_f.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with floating point values into the TREXIO file using safe API */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); /* write numerical dataset with an unsafe dimension * this should return TREXIO_UNSAFE_ARRAY_DIM indicating * that access beyong allocated memory is likely to occur */ uint64_t dim_unsafe = num * 12; rc = trexio_write_safe_nucleus_coord(file, coord, dim_unsafe); assert (rc == TREXIO_UNSAFE_ARRAY_DIM); /* write numerical dataset with a safe dimension * this should return TREXIO_SUCCESS */ uint64_t dim_safe = num * 3; rc = trexio_write_safe_nucleus_coord(file, coord, dim_safe); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset exists rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with floating point values from the TREXIO file using safe API */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; double* coord; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical (floating point) dataset from the file coord = (double*) calloc(3*num, sizeof(double)); /* write numerical dataset with an unsafe dimension * this should return TREXIO_UNSAFE_ARRAY_DIM indicating * that access beyong allocated memory is likely to occur */ uint64_t dim_unsafe = num * 12; rc = trexio_read_safe_nucleus_coord(file, coord, dim_unsafe); assert (rc == TREXIO_UNSAFE_ARRAY_DIM); /* write numerical dataset with a safe dimension * this should return TREXIO_SUCCESS */ uint64_t dim_safe = num * 3; rc = trexio_read_safe_nucleus_coord(file, coord, dim_safe); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14 ); free(coord); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/overwrite_all_text.c0000664000175100017510000001562314277417245015231 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_over.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write (const char* file_name, const back_end_t backend) { /* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; const char* sym = "D6h"; const char* labels[] = {"C" , "C" , "C" , "C" , "C" , "C" , "H" , "H" , "H" , "H" , "H" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write the data rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_point_group(file, sym, 4); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_label(file, labels, 2); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) { /* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 5; double coord[15] = { 0.00000000 , 666.666 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 }; const char* sym = "Unknown"; const char* labels[] = {"Ru" , "U" , "Cl" , "Na" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'u', backend, &rc); assert (file != NULL); // check that the previously written data cannot be overwritten rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_point_group(file, sym, 16); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_label(file, labels, 4); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_overwrite_safe (const char* file_name, const back_end_t backend) { /* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 24; double coord[3] = { 0.00000000 , 666.666, 0.00000000 , }; const char* sym = "Unknown"; const char* labels[] = {"Ru" , "U" , "Cl" , "Na" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // check that the previously written data cannot be overwritten rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_ATTR_ALREADY_EXISTS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_DSET_ALREADY_EXISTS); rc = trexio_write_nucleus_point_group(file, sym, 16); assert (rc == TREXIO_ATTR_ALREADY_EXISTS); rc = trexio_write_nucleus_label(file, labels, 4); assert (rc == TREXIO_DSET_ALREADY_EXISTS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int test_read(const char* file_name, const back_end_t backend) { /*========= Test read ===========*/ trexio_t* file = NULL; trexio_exit_code rc; int num; double* coord; char** label; char* point_group; /*================= START OF TEST ==================*/ // open existing file on 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read nucleus_num rc = trexio_read_nucleus_num(file,&num); assert (rc == TREXIO_SUCCESS); assert (num == 5); // read nucleus_coord coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file,coord); assert (rc == TREXIO_SUCCESS); double x = coord[1] - 666.666; assert( x*x < 1.e-14); free(coord); // read nucleus_label label = (char**) malloc(num*sizeof(char*)); for (int i=0; i #include #include #include int test_write(const char* file_name, const back_end_t backend); int test_read(const char* file_name, const back_end_t backend); int main() { /*============== Main test launcher ================*/ int rc; trexio_info(); bool have_hdf5 = trexio_has_backend(TREXIO_HDF5); if(have_hdf5) { rc = system("rm -f -- test_all.h5"); assert (rc == 0); test_write("test_all.h5", TREXIO_HDF5); test_read ("test_all.h5", TREXIO_HDF5); rc = system("rm -f -- test_all.h5"); assert (rc == 0); } rc = system("rm -rf test_all.dir"); assert (rc == 0); test_write("test_all.dir", TREXIO_TEXT); test_read ("test_all.dir", TREXIO_TEXT); rc = system("rm -rf test_all.dir"); assert (rc == 0); return 0; } int test_write(const char* file_name, const back_end_t backend) { /*======== Test write ===========*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.}; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; const char* label[] = {"C" , "Na", "ClH asdasdasdas" , "C" , "C 666" , "C" , "H" , "Ru", "H" , "H 999asdasd" , "H" , "H" }; const char* sym = "B3U with some comments"; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // check that certain data does not exist in the file rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_HAS_NOT); rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_HAS_NOT); // write info in an empty file rc = trexio_write_nucleus_num(file,num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_coord(file,coord); assert (rc == TREXIO_SUCCESS); // check the force flushing rc = trexio_flush(file); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_label(file, label, 32); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_point_group(file, sym, 32); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // reopen file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // check if the written data exists in the file rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_label(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_point_group(file); assert (rc == TREXIO_SUCCESS); // should not work: try to overwrite the num variable rc = trexio_write_nucleus_num(file,25); printf("Test error message: %s\n", trexio_string_of_error(rc)); assert (rc == TREXIO_ATTR_ALREADY_EXISTS); // should not work: try to overwrite the dset coord[0] = 666.666; rc = trexio_write_nucleus_coord(file,coord); assert (rc == TREXIO_DSET_ALREADY_EXISTS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // open file again in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write some missing blocks (e.g. if forgot last time) rc = trexio_write_nucleus_charge(file,charge); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int test_read(const char* file_name, const back_end_t backend) { /*========= Test read ===========*/ trexio_t* file = NULL; trexio_exit_code rc; int num; double* coord; char** label; char* point_group; /*================= START OF TEST ==================*/ // open existing file on 'read' mode [created by test_write] file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc); assert (file != NULL); // read nucleus_num rc = trexio_read_nucleus_num(file,&num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read nucleus_coord coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file,coord); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14); free(coord); // read nucleus_label label = (char**) malloc(num*sizeof(char*)); for (int i=0; i #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_dset_sparse.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE #define SIZE 100 #define N_CHUNKS 5 static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) { /* Try to write an array of sparse data into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // parameters to be written int32_t* index; double* value; index = calloc(4L*SIZE, sizeof(int32_t)); value = calloc(SIZE, sizeof(double)); for(int i=0; i size_max) offset_file_read = 97L; offset_data_read = 1; int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100 if (offset != 0L) offset_file_read += offset; // read one chunk that will reach EOF and return TREXIO_END code rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]); assert(rc == TREXIO_END); assert(chunk_read == eof_read_size_check); assert(index_read[4*size_r-1] == 0); assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset)); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // free the memory free(index_read); free(value_read); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) { /* Try to read a size of the dataset of sparse data in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // define the variable to read into int64_t size_written; // read one chunk using the aforementioned parameters rc = trexio_read_mo_2e_int_eri_size(file, &size_written); assert(rc == TREXIO_SUCCESS); assert(size_written == size_check); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(){ /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); // check the first write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0); test_has_dset_sparse (TREXIO_FILE, TEST_BACKEND); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE); // check the second write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, SIZE); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, SIZE); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE*2); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_num_text.c0000664000175100017510000000742614277417245013643 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_num.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_num (const char* file_name, const back_end_t backend) { /* Try to write a dimensioning attribute (num variable) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_repulsion(file, 2.14171677); assert (rc == TREXIO_SUCCESS); // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2 rc = trexio_write_mo_num(file, 0); assert (rc == TREXIO_INVALID_NUM); // write numerical attribute ao_cartesian as 0 rc = trexio_write_ao_cartesian(file, 0); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_num (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dimensioning attribute (num variable) in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written num variable exists rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_repulsion(file); assert (rc == TREXIO_SUCCESS); // check that the num variable does not exist rc = trexio_has_mo_num(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_num (const char* file_name, const back_end_t backend) { /* Try to read a dimensioning attribute (num variable) from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; int cartesian; float repulsion_32; double repulsion_64, d; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32); assert (rc == TREXIO_SUCCESS); d = repulsion_32 - 2.14171677; assert( d*d < 1.e-8 ); rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64); assert (rc == TREXIO_SUCCESS); d = repulsion_64 - 2.14171677; assert( d*d < 1.e-14 ); // read non-existing numerical attribute from the file rc = trexio_read_mo_num(file, &num); assert (rc == TREXIO_ATTR_MISSING); // read ao_cartesian (zero) value from the file rc = trexio_read_ao_cartesian(file, &cartesian); assert (rc == TREXIO_SUCCESS); assert (cartesian == 0); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_num (TREXIO_FILE, TEST_BACKEND); test_has_num (TREXIO_FILE, TEST_BACKEND); test_read_num (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/trexio_f.f900000664000175100017510000073452414315263733013304 00000000000000module trexio use, intrinsic :: iso_c_binding implicit none integer, parameter :: trexio_exit_code = c_int32_t integer, parameter :: trexio_back_end_t = c_int32_t integer, parameter :: trexio_t = c_int64_t character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 integer(trexio_exit_code), parameter :: TREXIO_END = 6 integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 integer(trexio_exit_code), parameter :: TREXIO_ATTR_ALREADY_EXISTS = 13 integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23 integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_6 = 27 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35 integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36 interface subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') use, intrinsic :: iso_c_binding import integer(trexio_exit_code), intent(in), value :: error character(kind=c_char), intent(out) :: string(128) end subroutine trexio_string_of_error end interface integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0 integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1 ! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2 integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2 integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END interface logical(c_bool) function trexio_has_back_end (back_end) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_back_end_t), intent(in), value :: back_end end function trexio_has_back_end end interface interface logical(c_bool) function trexio_has_backend (back_end) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_back_end_t), intent(in), value :: back_end end function trexio_has_backend end interface interface integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open") use, intrinsic :: iso_c_binding import character(kind=c_char), dimension(*) :: filename character(kind=c_char), intent(in), value :: mode integer(trexio_back_end_t), intent(in), value :: back_end integer(trexio_exit_code), intent(out) :: rc_open end function trexio_open_c end interface interface integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_set_one_based end interface interface integer(trexio_exit_code) function trexio_close (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_close end interface interface integer(trexio_exit_code) function trexio_flush (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_flush end interface interface integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire") use, intrinsic :: iso_c_binding import character(kind=c_char), dimension(*) :: filename end function trexio_inquire_c end interface interface integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: state end function trexio_set_state end interface interface integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: state end function trexio_get_state end interface interface integer function trexio_info () bind(C) use, intrinsic :: iso_c_binding end function trexio_info end interface interface integer(trexio_exit_code) function trexio_to_bitfield_list_c(list, occupied_num, det_list, N_int) & bind(C, name="trexio_to_bitfield_list") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in) :: list(*) integer(c_int32_t), intent(in), value :: occupied_num integer(c_int64_t), intent(inout) :: det_list(*) integer(c_int32_t), intent(in), value :: N_int end function trexio_to_bitfield_list_c end interface interface integer(trexio_exit_code) function trexio_to_orbital_list_c(N_int, d1, list, occupied_num) & bind(C, name="trexio_to_orbital_list") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(inout) :: list(*) integer(c_int32_t), intent(inout) :: occupied_num end function trexio_to_orbital_list_c end interface interface integer(trexio_exit_code) function trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) & bind(C, name="trexio_to_orbital_list_up_dn") use, intrinsic :: iso_c_binding import integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(inout) :: list_up(*) integer(c_int32_t), intent(inout) :: list_dn(*) integer(c_int32_t), intent(inout) :: occ_num_up integer(c_int32_t), intent(inout) :: occ_num_dn end function trexio_to_orbital_list_up_dn_c end interface character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.3" integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_PATCH = 3 character(len = 64) :: TREXIO_GIT_HASH = "8cc4f848f5419534388b33840d4374653a5d8ead" interface integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_metadata end interface interface integer(trexio_exit_code) function trexio_delete_electron (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_electron end interface interface integer(trexio_exit_code) function trexio_delete_nucleus (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_nucleus end interface interface integer(trexio_exit_code) function trexio_delete_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ecp end interface interface integer(trexio_exit_code) function trexio_delete_basis (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_basis end interface interface integer(trexio_exit_code) function trexio_delete_ao (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao end interface interface integer(trexio_exit_code) function trexio_delete_ao_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao_1e_int end interface interface integer(trexio_exit_code) function trexio_delete_ao_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_ao_2e_int end interface interface integer(trexio_exit_code) function trexio_delete_mo (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo end interface interface integer(trexio_exit_code) function trexio_delete_mo_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo_1e_int end interface interface integer(trexio_exit_code) function trexio_delete_mo_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_mo_2e_int end interface interface integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_determinant end interface interface integer(trexio_exit_code) function trexio_delete_csf (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_csf end interface interface integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_state end interface interface integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_rdm end interface interface integer(trexio_exit_code) function trexio_delete_cell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_cell end interface interface integer(trexio_exit_code) function trexio_delete_pbc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_pbc end interface interface integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_delete_qmc end interface interface integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_author_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_unsafe (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_num end interface interface integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_up_num end interface interface integer(trexio_exit_code) function trexio_has_electron_dn_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_has_nucleus_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_num end interface interface integer(trexio_exit_code) function trexio_has_nucleus_repulsion (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_has_ecp_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_num end interface interface integer(trexio_exit_code) function trexio_has_basis_prim_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_has_ao_cartesian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_has_ao_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_num end interface interface integer(trexio_exit_code) function trexio_has_mo_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_num end interface interface integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_num end interface interface integer(trexio_exit_code) function trexio_has_csf_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf_num end interface interface integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state_num end interface interface integer(trexio_exit_code) function trexio_has_pbc_periodic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_num end interface interface integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_package_version end interface interface integer(trexio_exit_code) function trexio_has_metadata_description (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_description end interface interface integer(trexio_exit_code) function trexio_has_nucleus_point_group (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_nucleus_point_group end interface interface integer(trexio_exit_code) function trexio_has_basis_type (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_basis_type end interface interface integer(trexio_exit_code) function trexio_has_mo_type (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file end function trexio_has_mo_type end interface interface integer(trexio_exit_code) function trexio_has_nucleus_charge (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_has_nucleus_coord (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_has_ecp_z_core (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_has_ecp_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_has_ecp_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_has_ecp_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_has_ecp_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_has_ecp_power (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_power end interface interface integer(trexio_exit_code) function trexio_has_basis_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_has_basis_shell_index (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_has_basis_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_exponent end interface interface integer(trexio_exit_code) function trexio_has_basis_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_has_basis_prim_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_has_ao_shell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_shell end interface interface integer(trexio_exit_code) function trexio_has_ao_normalization (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_normalization end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_has_mo_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_has_mo_coefficient_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_has_mo_occupation (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_occupation end interface interface integer(trexio_exit_code) function trexio_has_mo_energy (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_energy end interface interface integer(trexio_exit_code) function trexio_has_mo_spin (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_spin end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian_im (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e_up (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_has_rdm_1e_dn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_has_cell_a (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_a end interface interface integer(trexio_exit_code) function trexio_has_cell_b (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_b end interface interface integer(trexio_exit_code) function trexio_has_cell_c (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell_c end interface interface integer(trexio_exit_code) function trexio_has_pbc_k_point (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_has_qmc_point (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_point end interface interface integer(trexio_exit_code) function trexio_has_qmc_psi (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_psi end interface interface integer(trexio_exit_code) function trexio_has_qmc_e_loc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_has_csf_det_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_upup (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_dndn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_updn (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_has_rdm_2e_dnup (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_has_metadata_code (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code end interface interface integer(trexio_exit_code) function trexio_has_metadata_author (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author end interface interface integer(trexio_exit_code) function trexio_has_nucleus_label (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_label end interface interface integer(trexio_exit_code) function trexio_has_mo_class (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_class end interface interface integer(trexio_exit_code) function trexio_has_mo_symmetry (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_symmetry end interface interface integer(trexio_exit_code) function trexio_has_state_label (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state_label end interface interface integer(trexio_exit_code) function trexio_has_metadata (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata end interface interface integer(trexio_exit_code) function trexio_has_electron (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron end interface interface integer(trexio_exit_code) function trexio_has_nucleus (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus end interface interface integer(trexio_exit_code) function trexio_has_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp end interface interface integer(trexio_exit_code) function trexio_has_basis (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis end interface interface integer(trexio_exit_code) function trexio_has_ao (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao end interface interface integer(trexio_exit_code) function trexio_has_ao_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int end interface interface integer(trexio_exit_code) function trexio_has_ao_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int end interface interface integer(trexio_exit_code) function trexio_has_mo (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo end interface interface integer(trexio_exit_code) function trexio_has_mo_1e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int end interface interface integer(trexio_exit_code) function trexio_has_mo_2e_int (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int end interface interface integer(trexio_exit_code) function trexio_has_determinant (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant end interface interface integer(trexio_exit_code) function trexio_has_csf (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_csf end interface interface integer(trexio_exit_code) function trexio_has_state (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_state end interface interface integer(trexio_exit_code) function trexio_has_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm end interface interface integer(trexio_exit_code) function trexio_has_cell (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_cell end interface interface integer(trexio_exit_code) function trexio_has_pbc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_pbc end interface interface integer(trexio_exit_code) function trexio_has_qmc (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_qmc end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_unsafe_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_num_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num_32 end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: num end function trexio_read_nucleus_repulsion_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num_32 end interface interface integer(trexio_exit_code) function trexio_read_determinant_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_determinant_num_32 end interface interface integer(trexio_exit_code) function trexio_read_csf_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_csf_num_32 end interface interface integer(trexio_exit_code) function trexio_read_state_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_state_num_32 end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_pbc_periodic_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_qmc_num_32 end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_code_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_author_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_unsafe_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_num_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_up_num_64 end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_electron_dn_num_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_nucleus_num_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ecp_num_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_basis_prim_num_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_basis_shell_num_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ao_cartesian_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_ao_num_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_mo_num_64 end interface interface integer(trexio_exit_code) function trexio_read_determinant_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_determinant_num_64 end interface interface integer(trexio_exit_code) function trexio_read_csf_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_csf_num_64 end interface interface integer(trexio_exit_code) function trexio_read_state_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_state_num_64 end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_pbc_periodic_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: num end function trexio_read_qmc_num_64 end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_read_electron_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_num end interface interface integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num end interface interface integer(trexio_exit_code) function trexio_read_electron_dn_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_read_nucleus_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num end interface interface integer(trexio_exit_code) function trexio_read_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_read_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_read_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_read_ao_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num end interface interface integer(trexio_exit_code) function trexio_read_mo_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num end interface interface integer(trexio_exit_code) function trexio_read_determinant_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_determinant_num end interface interface integer(trexio_exit_code) function trexio_read_csf_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_csf_num end interface interface integer(trexio_exit_code) function trexio_read_state_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_state_num end interface interface integer(trexio_exit_code) function trexio_read_pbc_periodic (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_read_qmc_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_read_qmc_num end interface interface integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_package_version") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_package_version_c end interface interface integer(trexio_exit_code) function trexio_read_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_description") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_description_c end interface interface integer(trexio_exit_code) function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_nucleus_point_group") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_point_group_c end interface interface integer(trexio_exit_code) function trexio_read_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_basis_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_basis_type_c end interface interface integer(trexio_exit_code) function trexio_read_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_mo_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_type_c end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_charge_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_coord_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_exponent_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_exponent_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_shell_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_normalization_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_occupation_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_energy_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_energy_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_spin_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_mo_spin_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_32 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_a_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_a_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_b_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_b_32 end interface interface integer(trexio_exit_code) function trexio_read_cell_c_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_cell_c_32 end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_pbc_k_point_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_point_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_psi_32 end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) end function trexio_read_qmc_e_loc_32 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_power_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_shell_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ao_shell_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_energy_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_energy_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_spin_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_mo_spin_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_64 end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_a_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_a_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_b_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_b_64 end interface interface integer(trexio_exit_code) function trexio_read_cell_c_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_c_64 end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_pbc_k_point_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_point_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_psi_64 end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_e_loc_64 end interface interface integer(trexio_exit_code) function trexio_read_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_read_nucleus_coord (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_read_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_read_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_read_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_read_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_read_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_read_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power end interface interface integer(trexio_exit_code) function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_read_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_read_basis_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent end interface interface integer(trexio_exit_code) function trexio_read_basis_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_read_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_read_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell end interface interface integer(trexio_exit_code) function trexio_read_ao_normalization (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_read_mo_coefficient_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_read_mo_occupation (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation end interface interface integer(trexio_exit_code) function trexio_read_mo_energy (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_energy end interface interface integer(trexio_exit_code) function trexio_read_mo_spin (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_mo_spin end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_read_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_read_cell_a (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_a end interface interface integer(trexio_exit_code) function trexio_read_cell_b (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_b end interface interface integer(trexio_exit_code) function trexio_read_cell_c (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_cell_c end interface interface integer(trexio_exit_code) function trexio_read_pbc_k_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_read_qmc_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_point end interface interface integer(trexio_exit_code) function trexio_read_qmc_psi (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_psi end interface interface integer(trexio_exit_code) function trexio_read_qmc_e_loc (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) end function trexio_read_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_read_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_read_safe_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int32_t), intent(out) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(out) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_read_safe_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_size end interface interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_lr_size end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_size end interface interface integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_lr_size end interface interface integer(trexio_exit_code) function trexio_read_csf_det_coefficient_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_csf_det_coefficient_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_upup_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_upup_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dndn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_dndn_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_updn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_updn_size end interface interface integer(trexio_exit_code) function trexio_read_rdm_2e_dnup_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_dnup_size end interface interface integer(trexio_exit_code) function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_code_low end interface interface integer(trexio_exit_code) function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_author_low end interface interface integer(trexio_exit_code) function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_label_low end interface interface integer(trexio_exit_code) function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_class_low end interface interface integer(trexio_exit_code) function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_symmetry_low end interface interface integer(trexio_exit_code) function trexio_read_state_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(out) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_state_label_low end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_unsafe_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_num_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num_32 end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in), value :: num end function trexio_write_nucleus_repulsion_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num_32 end interface interface integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_state_num_32 end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_pbc_periodic_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_qmc_num_32 end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_code_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_author_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_unsafe_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_num_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_up_num_64 end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_dn_num_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_nucleus_num_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ecp_num_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_prim_num_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_shell_num_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_cartesian_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_num_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_mo_num_64 end interface interface integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_state_num_64 end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_pbc_periodic_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: num end function trexio_write_qmc_num_64 end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_unsafe end interface interface integer(trexio_exit_code) function trexio_write_electron_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_num end interface interface integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num end interface interface integer(trexio_exit_code) function trexio_write_electron_dn_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num end interface interface integer(trexio_exit_code) function trexio_write_nucleus_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num end interface interface integer(trexio_exit_code) function trexio_write_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion end interface interface integer(trexio_exit_code) function trexio_write_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num end interface interface integer(trexio_exit_code) function trexio_write_ao_cartesian (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian end interface interface integer(trexio_exit_code) function trexio_write_ao_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num end interface interface integer(trexio_exit_code) function trexio_write_mo_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num end interface interface integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_state_num end interface interface integer(trexio_exit_code) function trexio_write_pbc_periodic (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_pbc_periodic end interface interface integer(trexio_exit_code) function trexio_write_qmc_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: num end function trexio_write_qmc_num end interface interface integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_package_version") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_package_version_c end interface interface integer(trexio_exit_code) function trexio_write_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_description") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_description_c end interface interface integer(trexio_exit_code) function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_nucleus_point_group") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_point_group_c end interface interface integer(trexio_exit_code) function trexio_write_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_basis_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_basis_type_c end interface interface integer(trexio_exit_code) function trexio_write_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_mo_type") use, intrinsic :: iso_c_binding import integer(trexio_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: str(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_type_c end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_charge_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_coord_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_exponent_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_exponent_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_shell_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_normalization_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_coefficient_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_occupation_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_energy_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_energy_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_spin_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_mo_spin_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im_32 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_32 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_a_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_a_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_b_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_b_32 end interface interface integer(trexio_exit_code) function trexio_write_cell_c_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_cell_c_32 end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_pbc_k_point_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_point_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_point_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_psi_32 end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) end function trexio_write_qmc_e_loc_32 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_power_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_shell_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ao_shell_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_energy_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_energy_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_spin_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_mo_spin_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im_64 end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_64 end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_a_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_a_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_b_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_b_64 end interface interface integer(trexio_exit_code) function trexio_write_cell_c_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_c_64 end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_pbc_k_point_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_point_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_point_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_psi_64 end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_e_loc_64 end interface interface integer(trexio_exit_code) function trexio_write_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge end interface interface integer(trexio_exit_code) function trexio_write_nucleus_coord (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord end interface interface integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1 end interface interface integer(trexio_exit_code) function trexio_write_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core end interface interface integer(trexio_exit_code) function trexio_write_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom end interface interface integer(trexio_exit_code) function trexio_write_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index end interface interface integer(trexio_exit_code) function trexio_write_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent end interface interface integer(trexio_exit_code) function trexio_write_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient end interface interface integer(trexio_exit_code) function trexio_write_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power end interface interface integer(trexio_exit_code) function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor end interface interface integer(trexio_exit_code) function trexio_write_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index end interface interface integer(trexio_exit_code) function trexio_write_basis_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent end interface interface integer(trexio_exit_code) function trexio_write_basis_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient end interface interface integer(trexio_exit_code) function trexio_write_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor end interface interface integer(trexio_exit_code) function trexio_write_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell end interface interface integer(trexio_exit_code) function trexio_write_ao_normalization (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient end interface interface integer(trexio_exit_code) function trexio_write_mo_coefficient_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_im end interface interface integer(trexio_exit_code) function trexio_write_mo_occupation (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation end interface interface integer(trexio_exit_code) function trexio_write_mo_energy (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_energy end interface interface integer(trexio_exit_code) function trexio_write_mo_spin (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_mo_spin end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_ecp_im end interface interface integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_im end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up end interface interface integer(trexio_exit_code) function trexio_write_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn end interface interface integer(trexio_exit_code) function trexio_write_cell_a (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_a end interface interface integer(trexio_exit_code) function trexio_write_cell_b (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_b end interface interface integer(trexio_exit_code) function trexio_write_cell_c (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_cell_c end interface interface integer(trexio_exit_code) function trexio_write_pbc_k_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_pbc_k_point end interface interface integer(trexio_exit_code) function trexio_write_qmc_point (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_point end interface interface integer(trexio_exit_code) function trexio_write_qmc_psi (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_psi end interface interface integer(trexio_exit_code) function trexio_write_qmc_e_loc (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) end function trexio_write_qmc_e_loc end interface interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_ao_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_ao_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_mo_2e_int_eri end interface interface integer(trexio_exit_code) function trexio_write_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_mo_2e_int_eri_lr end interface interface integer(trexio_exit_code) function trexio_write_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_write_safe_csf_det_coefficient (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_csf_det_coefficient end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_upup end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_dndn end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_updn end interface interface integer(trexio_exit_code) function trexio_write_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dnup (trex_file, & offset_file, buffer_size, & index_sparse, index_size, & value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int32_t), intent(in) :: index_sparse(*) integer(c_int64_t), intent(in), value :: index_size real(c_double), intent(in) :: value_sparse(*) integer(c_int64_t), intent(in), value :: value_size end function trexio_write_safe_rdm_2e_dnup end interface interface integer(trexio_exit_code) function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_code_low end interface interface integer(trexio_exit_code) function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_author_low end interface interface integer(trexio_exit_code) function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_label_low end interface interface integer(trexio_exit_code) function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_class_low end interface interface integer(trexio_exit_code) function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_symmetry_low end interface interface integer(trexio_exit_code) function trexio_write_state_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file character(kind=c_char), intent(in) :: dset(*) integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_state_label_low end interface interface integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_list end interface interface integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(out) :: num end function trexio_get_int64_num end interface interface integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & offset_file, buffer_size, list) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int64_t), intent(out) :: list(*) end function trexio_read_determinant_list end interface interface integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, & offset_file, buffer_size, & list, list_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size integer(c_int64_t), intent(out) :: list(*) integer(c_int64_t), intent(in), value :: list_size end function trexio_read_safe_determinant_list end interface interface integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, & offset_file, buffer_size, & coefficient, coefficient_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size real(c_double), intent(out) :: coefficient(*) integer(c_int64_t), intent(in), value :: coefficient_size end function trexio_read_safe_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, & offset_file, buffer_size, coefficient) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(inout) :: buffer_size real(c_double), intent(out) :: coefficient(*) end function trexio_read_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(out) :: size_max end function trexio_read_determinant_coefficient_size end interface interface integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, & offset_file, buffer_size, list) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int64_t), intent(in) :: list(*) end function trexio_write_determinant_list end interface interface integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, & offset_file, buffer_size, & list, list_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size integer(c_int64_t), intent(in) :: list(*) integer(c_int64_t), intent(in), value :: list_size end function trexio_write_safe_determinant_list end interface interface integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, & offset_file, buffer_size, coefficient) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size real(c_double), intent(in) :: coefficient(*) end function trexio_write_determinant_coefficient end interface interface integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, & offset_file, buffer_size, & coefficient, coefficient_size) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file integer(c_int64_t), intent(in), value :: offset_file integer(c_int64_t), intent(in), value :: buffer_size real(c_double), intent(in) :: coefficient(*) integer(c_int64_t), intent(in), value :: coefficient_size end function trexio_write_safe_determinant_coefficient end interface contains integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char implicit none character(len=*), intent(in) :: filename character, intent(in), value :: mode integer(trexio_back_end_t), intent(in), value :: back_end integer(trexio_exit_code), intent(out) :: rc_open character(len=len_trim(filename)+1) :: filename_c integer(trexio_exit_code) :: rc filename_c = trim(filename) // c_null_char trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open) if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then return endif rc = trexio_set_one_based(trexio_open) if (rc /= TREXIO_SUCCESS) then rc = trexio_close(trexio_open) trexio_open = 0_8 endif end function trexio_open integer(trexio_exit_code) function trexio_inquire (filename) use, intrinsic :: iso_c_binding implicit none character(len=*), intent(in) :: filename character(len=len_trim(filename)+1) :: filename_c filename_c = trim(filename) // c_null_char trexio_inquire = trexio_inquire_c(filename_c) end function trexio_inquire integer(trexio_exit_code) function trexio_to_bitfield_list(list, occupied_num, det_list, N_int) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in) :: list(*) integer(c_int32_t), intent(in), value :: occupied_num integer(c_int64_t), intent(out) :: det_list(*) integer(c_int32_t), intent(in), value :: N_int integer(c_int32_t) :: list_0based(occupied_num) integer :: i do i = 1,occupied_num list_0based(i) = list(i) - 1 enddo trexio_to_bitfield_list = trexio_to_bitfield_list_c(list_0based, occupied_num, det_list, N_int) if (trexio_to_bitfield_list /= TREXIO_SUCCESS) then return endif end function trexio_to_bitfield_list integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(out) :: list(*) integer(c_int32_t), intent(out) :: occupied_num integer :: i trexio_to_orbital_list = trexio_to_orbital_list_c(N_int, d1, list, occupied_num) if (trexio_to_orbital_list /= TREXIO_SUCCESS) then return endif do i = 1,occupied_num list(i) = list(i) + 1 enddo end function trexio_to_orbital_list integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) use, intrinsic :: iso_c_binding implicit none integer(c_int32_t), intent(in), value :: N_int integer(c_int64_t), intent(in) :: d1(*) integer(c_int32_t), intent(out) :: list_up(*) integer(c_int32_t), intent(out) :: list_dn(*) integer(c_int32_t), intent(out) :: occ_num_up integer(c_int32_t), intent(out) :: occ_num_dn integer :: i trexio_to_orbital_list_up_dn = trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) if (trexio_to_orbital_list_up_dn /= TREXIO_SUCCESS) then return endif do i = 1,occ_num_up list_up(i) = list_up(i) + 1 enddo do i = 1,occ_num_dn list_dn(i) = list_dn(i) + 1 enddo end function trexio_to_orbital_list_up_dn subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(len=*), intent(in) :: str_array(*) character(len=:), allocatable, intent(out) :: str_res integer(c_int64_t) :: i str_res = '' do i = 1, max_num_str str_res = str_res // trim(str_array(i)) // TREXIO_DELIM enddo str_res = str_res // c_null_char end subroutine trexio_strarray2str subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) implicit none integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(kind=c_char), intent(in) :: str_flat(*) character(len=*), intent(inout) :: str_array(*) character(len=max_len_str) :: tmp_str integer(c_int64_t) :: i, j, k, ind, len_flat len_flat = (max_len_str+1)*max_num_str + 1 ind=1 do i=1,max_num_str k = 1 tmp_str='' do j=ind,len_flat if (str_flat(j) == TREXIO_DELIM) then ind=j+1 exit endif tmp_str(k:k) = str_flat(j) k = k + 1 enddo str_array(i)=tmp_str enddo end subroutine trexio_str2strarray subroutine trexio_assert(trexio_rc, check_rc, success_message) implicit none integer, intent(in), value :: trexio_rc integer, intent(in), value :: check_rc character(len=*), intent(in), optional :: success_message character*(128) :: str if (trexio_rc == check_rc) then if (present(success_message)) write(*,*) success_message else call trexio_string_of_error(trexio_rc, str) print *, trim(str) stop 1 endif end subroutine trexio_assert integer(trexio_exit_code) function trexio_read_metadata_package_version (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_package_version = trexio_read_metadata_package_version_c(trex_file, str, max_str_len) end function trexio_read_metadata_package_version integer(trexio_exit_code) function trexio_read_metadata_description (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) end function trexio_read_metadata_description integer(trexio_exit_code) function trexio_read_nucleus_point_group (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) end function trexio_read_nucleus_point_group integer(trexio_exit_code) function trexio_read_basis_type (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) end function trexio_read_basis_type integer(trexio_exit_code) function trexio_read_mo_type (trex_file, str, max_str_len) implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) end function trexio_read_mo_type integer(trexio_exit_code) function trexio_read_metadata_code (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: metadata_code_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc allocate(str_compiled(metadata_code_num*(max_str_len+1)+1)) rc = trexio_read_metadata_code_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_metadata_code = rc else call trexio_str2strarray(str_compiled, metadata_code_num, max_str_len, dset) deallocate(str_compiled) trexio_read_metadata_code = TREXIO_SUCCESS endif end function trexio_read_metadata_code integer(trexio_exit_code) function trexio_read_metadata_author (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: metadata_author_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc allocate(str_compiled(metadata_author_num*(max_str_len+1)+1)) rc = trexio_read_metadata_author_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_metadata_author = rc else call trexio_str2strarray(str_compiled, metadata_author_num, max_str_len, dset) deallocate(str_compiled) trexio_read_metadata_author = TREXIO_SUCCESS endif end function trexio_read_metadata_author integer(trexio_exit_code) function trexio_read_nucleus_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: nucleus_num integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc allocate(str_compiled(nucleus_num*(max_str_len+1)+1)) rc = trexio_read_nucleus_label_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_nucleus_label = rc else call trexio_str2strarray(str_compiled, nucleus_num, max_str_len, dset) deallocate(str_compiled) trexio_read_nucleus_label = TREXIO_SUCCESS endif end function trexio_read_nucleus_label integer(trexio_exit_code) function trexio_read_mo_class (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc allocate(str_compiled(mo_num*(max_str_len+1)+1)) rc = trexio_read_mo_class_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_mo_class = rc else call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) deallocate(str_compiled) trexio_read_mo_class = TREXIO_SUCCESS endif end function trexio_read_mo_class integer(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc allocate(str_compiled(mo_num*(max_str_len+1)+1)) rc = trexio_read_mo_symmetry_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_mo_symmetry = rc else call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) deallocate(str_compiled) trexio_read_mo_symmetry = TREXIO_SUCCESS endif end function trexio_read_mo_symmetry integer(trexio_exit_code) function trexio_read_state_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(c_int64_t) :: state_num integer(trexio_exit_code) :: rc rc = trexio_read_state_num_64(trex_file, state_num) if (rc /= TREXIO_SUCCESS) trexio_read_state_label = rc allocate(str_compiled(state_num*(max_str_len+1)+1)) rc = trexio_read_state_label_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_state_label = rc else call trexio_str2strarray(str_compiled, state_num, max_str_len, dset) deallocate(str_compiled) trexio_read_state_label = TREXIO_SUCCESS endif end function trexio_read_state_label integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_metadata_package_version = trexio_write_metadata_package_version_c(trex_file, str_c, max_str_len) end function trexio_write_metadata_package_version integer(trexio_exit_code) function trexio_write_metadata_description (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_metadata_description = trexio_write_metadata_description_c(trex_file, str_c, max_str_len) end function trexio_write_metadata_description integer(trexio_exit_code) function trexio_write_nucleus_point_group (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_nucleus_point_group = trexio_write_nucleus_point_group_c(trex_file, str_c, max_str_len) end function trexio_write_nucleus_point_group integer(trexio_exit_code) function trexio_write_basis_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_basis_type = trexio_write_basis_type_c(trex_file, str_c, max_str_len) end function trexio_write_basis_type integer(trexio_exit_code) function trexio_write_mo_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(trexio_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_mo_type = trexio_write_mo_type_c(trex_file, str_c, max_str_len) end function trexio_write_mo_type integer(trexio_exit_code) function trexio_write_metadata_code (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: metadata_code_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) then trexio_write_metadata_code = rc else call trexio_strarray2str(dset, metadata_code_num, max_str_len, str_compiled) trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_metadata_code integer(trexio_exit_code) function trexio_write_metadata_author (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: metadata_author_num integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) then trexio_write_metadata_author = rc else call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled) trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_metadata_author integer(trexio_exit_code) function trexio_write_nucleus_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: nucleus_num integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) then trexio_write_nucleus_label = rc else call trexio_strarray2str(dset, nucleus_num, max_str_len, str_compiled) trexio_write_nucleus_label = trexio_write_nucleus_label_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_nucleus_label integer(trexio_exit_code) function trexio_write_mo_class (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then trexio_write_mo_class = rc else call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) trexio_write_mo_class = trexio_write_mo_class_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_mo_class integer(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: mo_num integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then trexio_write_mo_symmetry = rc else call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) trexio_write_mo_symmetry = trexio_write_mo_symmetry_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_mo_symmetry integer(trexio_exit_code) function trexio_write_state_label (trex_file, dset, max_str_len) implicit none integer(c_int64_t), intent(in), value :: trex_file integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(c_int64_t) :: state_num integer(trexio_exit_code) :: rc rc = trexio_read_state_num_64(trex_file, state_num) if (rc /= TREXIO_SUCCESS) then trexio_write_state_label = rc else call trexio_strarray2str(dset, state_num, max_str_len, str_compiled) trexio_write_state_label = trexio_write_state_label_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_state_label end module trexio trexio-2.2.3/tests/io_str_text.c0000664000175100017510000000612314277417245013645 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_str.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_str (const char* file_name, const back_end_t backend) { /* Try to write a string attribute (single variable-length string) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written const char* sym = "B3U with some comments"; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write string attribute in an empty file int max_str_len = 32; rc = trexio_write_nucleus_point_group(file, sym, max_str_len); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_str (const char* file_name, const back_end_t backend) { /* Try to check the existence of a string attribute in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written string attribute exists rc = trexio_has_nucleus_point_group(file); assert (rc == TREXIO_SUCCESS); // check that another string attribute does not exist rc = trexio_has_mo_type(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_str (const char* file_name, const back_end_t backend) { /* Try to read a string attribute from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read char* sym; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read string attribute from the file int max_str_len = 32; sym = (char*) malloc(max_str_len*sizeof(char)); rc = trexio_read_nucleus_point_group(file, sym, max_str_len); assert (rc == TREXIO_SUCCESS); char * pch; pch = strtok(sym, " "); assert (strcmp(pch, "B3U") == 0); /* alternative test when 3 symbols are read from the file to sym */ /*rc = trexio_read_nucleus_point_group(file, sym, 3); assert (rc == TREXIO_SUCCESS); assert (strcmp(sym, "B3U") == 0 );*/ free(sym); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_str (TREXIO_FILE, TEST_BACKEND); test_has_str (TREXIO_FILE, TEST_BACKEND); test_read_str (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/overwrite_all_hdf5.c0000664000175100017510000001562414277417245015074 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_over.h5" #define RM_COMMAND "rm -f -- " TREXIO_FILE static int test_write (const char* file_name, const back_end_t backend) { /* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; const char* sym = "D6h"; const char* labels[] = {"C" , "C" , "C" , "C" , "C" , "C" , "H" , "H" , "H" , "H" , "H" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write the data rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_point_group(file, sym, 4); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_label(file, labels, 2); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) { /* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 5; double coord[15] = { 0.00000000 , 666.666 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 }; const char* sym = "Unknown"; const char* labels[] = {"Ru" , "U" , "Cl" , "Na" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'u', backend, &rc); assert (file != NULL); // check that the previously written data cannot be overwritten rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_point_group(file, sym, 16); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_label(file, labels, 4); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_overwrite_safe (const char* file_name, const back_end_t backend) { /* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 24; double coord[3] = { 0.00000000 , 666.666, 0.00000000 , }; const char* sym = "Unknown"; const char* labels[] = {"Ru" , "U" , "Cl" , "Na" , "H" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // check that the previously written data cannot be overwritten rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_ATTR_ALREADY_EXISTS); rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_DSET_ALREADY_EXISTS); rc = trexio_write_nucleus_point_group(file, sym, 16); assert (rc == TREXIO_ATTR_ALREADY_EXISTS); rc = trexio_write_nucleus_label(file, labels, 4); assert (rc == TREXIO_DSET_ALREADY_EXISTS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int test_read(const char* file_name, const back_end_t backend) { /*========= Test read ===========*/ trexio_t* file = NULL; trexio_exit_code rc; int num; double* coord; char** label; char* point_group; /*================= START OF TEST ==================*/ // open existing file on 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read nucleus_num rc = trexio_read_nucleus_num(file,&num); assert (rc == TREXIO_SUCCESS); assert (num == 5); // read nucleus_coord coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file,coord); assert (rc == TREXIO_SUCCESS); double x = coord[1] - 666.666; assert( x*x < 1.e-14); free(coord); // read nucleus_label label = (char**) malloc(num*sizeof(char*)); for (int i=0; i #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_dset_i.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with numerical (int) values into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11}; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_basis_shell_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical (integer) dataset in a file rc = trexio_write_basis_nucleus_index(file, nucl_index); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the group exists rc = trexio_has_basis(file); assert(rc==TREXIO_SUCCESS); // check that the group does not exist rc = trexio_has_mo(file); assert(rc==TREXIO_HAS_NOT); // check that the previously written dataset exists rc = trexio_has_basis_nucleus_index(file); assert (rc == TREXIO_SUCCESS); // check that another dataset does not exist rc = trexio_has_mo_coefficient(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with numericali (int) values from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; int* nucl_index; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_basis_shell_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical dataset from the file nucl_index = (int*) calloc(num, sizeof(int)); rc = trexio_read_basis_nucleus_index(file, nucl_index); assert (rc == TREXIO_SUCCESS); assert (nucl_index[num-1] == num-1); free(nucl_index); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_dset_float_text.c0000664000175100017510000000714314277417245015164 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_dset_f.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with numerical (floating point) values into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical dataset in a file rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset exists rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); // check that another dataset does not exist rc = trexio_has_mo_coefficient(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with numerical (floating point) values from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; double* coord; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical (floating point) dataset from the file coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14 ); free(coord); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_determinant_text.c0000664000175100017510000002612614315263110015333 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_determinant.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE #define SIZE 100 #define N_CHUNKS 5 #define STATE_TEST 2 #define MO_NUM 150 static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) { /* Try to write an array of sparse data into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // parameters to be written int64_t* det_list; double* det_coef; int mo_num = MO_NUM; // write mo_num which will be used to determine the optimal size of int indices if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) { rc = trexio_write_mo_num(file, mo_num); assert(rc == TREXIO_SUCCESS); } // get the number of int64 bit fields per determinant int int_num; rc = trexio_get_int64_num(file, &int_num); assert(rc == TREXIO_SUCCESS); assert(int_num == (MO_NUM-1)/64 + 1); // allocate memory and fill with values to be written det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t)); det_coef = (double*) calloc(SIZE, sizeof(double)); for(int i=0; i size_max) offset_file_read = 97L; offset_data_read = 1; int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100 if (offset != 0L) offset_file_read += offset; chunk_read = read_size_check; // read one chunk that will reach EOF and return TREXIO_END code rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]); /* printf("%s\n", trexio_string_of_error(rc)); for (int i=0; i #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_str.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_str (const char* file_name, const back_end_t backend) { /* Try to write a string attribute (single variable-length string) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written const char* sym = "B3U with some comments"; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write string attribute in an empty file int max_str_len = 32; rc = trexio_write_nucleus_point_group(file, sym, max_str_len); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_str (const char* file_name, const back_end_t backend) { /* Try to check the existence of a string attribute in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written string attribute exists rc = trexio_has_nucleus_point_group(file); assert (rc == TREXIO_SUCCESS); // check that another string attribute does not exist rc = trexio_has_mo_type(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_str (const char* file_name, const back_end_t backend) { /* Try to read a string attribute from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read char* sym; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read string attribute from the file int max_str_len = 32; sym = (char*) malloc(max_str_len*sizeof(char)); rc = trexio_read_nucleus_point_group(file, sym, max_str_len); assert (rc == TREXIO_SUCCESS); char * pch; pch = strtok(sym, " "); assert (strcmp(pch, "B3U") == 0); /* alternative test when 3 symbols are read from the file to sym */ /*rc = trexio_read_nucleus_point_group(file, sym, 3); assert (rc == TREXIO_SUCCESS); assert (strcmp(sym, "B3U") == 0 );*/ free(sym); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_str (TREXIO_FILE, TEST_BACKEND); test_has_str (TREXIO_FILE, TEST_BACKEND); test_read_str (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/delete_group_text.c0000664000175100017510000000431314277417245015023 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_del.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_delete_group (const char* file_name, const back_end_t backend) { /* Try to write a dimensioning attribute (num variable) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical dataset in a file rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); // write numerical attribute ao_cartesian as 0 rc = trexio_write_ao_cartesian(file, 0); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // open file in 'unsafe' mode file = trexio_open(file_name, 'u', backend, &rc); assert (file != NULL); // delete a previously written group rc = trexio_delete_nucleus(file); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_delete_group (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_determinant_hdf5.c0000664000175100017510000002612414315263110015173 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_determinant.h5" #define RM_COMMAND "rm -f " TREXIO_FILE #define SIZE 100 #define N_CHUNKS 5 #define STATE_TEST 2 #define MO_NUM 150 static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) { /* Try to write an array of sparse data into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // parameters to be written int64_t* det_list; double* det_coef; int mo_num = MO_NUM; // write mo_num which will be used to determine the optimal size of int indices if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) { rc = trexio_write_mo_num(file, mo_num); assert(rc == TREXIO_SUCCESS); } // get the number of int64 bit fields per determinant int int_num; rc = trexio_get_int64_num(file, &int_num); assert(rc == TREXIO_SUCCESS); assert(int_num == (MO_NUM-1)/64 + 1); // allocate memory and fill with values to be written det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t)); det_coef = (double*) calloc(SIZE, sizeof(double)); for(int i=0; i size_max) offset_file_read = 97L; offset_data_read = 1; int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100 if (offset != 0L) offset_file_read += offset; chunk_read = read_size_check; // read one chunk that will reach EOF and return TREXIO_END code rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]); /* printf("%s\n", trexio_string_of_error(rc)); for (int i=0; i #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_open.dir" #define TREXIO_VOID "non_existing_" TREXIO_FILE #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_open_w (const char* file_name, const back_end_t backend) { /* Try to open the TREXIO file in 'write' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_r (const char* file_name, const back_end_t backend) { /* Try to open the TREXIO file in 'read' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_auto (const char* file_name) { /* Try to open the TREXIO file in 'read' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_errors (const back_end_t backend) { /* Try to call trexio_open with bad arguments */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open non-existing file in 'r' (read) mode, should return TREXIO_OPEN_ERROR file = trexio_open(TREXIO_VOID, 'r', backend, &rc); assert (file == NULL); assert (rc == TREXIO_OPEN_ERROR); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open file with empty file name, should return TREXIO_INVALID_ARG_1 file = trexio_open("", 'w', backend, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_1); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open existing file in non-supported I/O mode, should return TREXIO_INVALID_ARG_2 file = trexio_open(TREXIO_FILE, 'k', backend, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_2); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open existing file with non-supported back end, should return TREXIO_INVALID_ARG_3 file = trexio_open(TREXIO_FILE, 'w', 666, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_3); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); /*================= END OF TEST ==================*/ return 0; } static int test_inquire (const back_end_t backend) { /* Try to call trexio_inquire function */ trexio_exit_code rc; /*================= START OF TEST ==================*/ // inquire non-existing file rc = trexio_inquire(TREXIO_VOID); assert (rc == TREXIO_FAILURE); // inquire existing file rc = trexio_inquire(TREXIO_FILE); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_open_w (TREXIO_FILE, TEST_BACKEND); test_open_r (TREXIO_FILE, TEST_BACKEND); test_open_auto (TREXIO_FILE); test_open_errors(TEST_BACKEND); test_inquire (TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/delete_group_hdf5.c0000664000175100017510000000431414277417245014666 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_del.h5" #define RM_COMMAND "rm -f -- " TREXIO_FILE static int test_write_delete_group (const char* file_name, const back_end_t backend) { /* Try to write a dimensioning attribute (num variable) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical dataset in a file rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); // write numerical attribute ao_cartesian as 0 rc = trexio_write_ao_cartesian(file, 0); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // open file in 'unsafe' mode file = trexio_open(file_name, 'u', backend, &rc); assert (file != NULL); // delete a previously written group rc = trexio_delete_nucleus(file); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_delete_group (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_safe_dset_float_text.c0000664000175100017510000001056414277417245016163 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_safe_dset_f.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with floating point values into the TREXIO file using safe API */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); /* write numerical dataset with an unsafe dimension * this should return TREXIO_UNSAFE_ARRAY_DIM indicating * that access beyong allocated memory is likely to occur */ uint64_t dim_unsafe = num * 12; rc = trexio_write_safe_nucleus_coord(file, coord, dim_unsafe); assert (rc == TREXIO_UNSAFE_ARRAY_DIM); /* write numerical dataset with a safe dimension * this should return TREXIO_SUCCESS */ uint64_t dim_safe = num * 3; rc = trexio_write_safe_nucleus_coord(file, coord, dim_safe); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset exists rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with floating point values from the TREXIO file using safe API */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; double* coord; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical (floating point) dataset from the file coord = (double*) calloc(3*num, sizeof(double)); /* write numerical dataset with an unsafe dimension * this should return TREXIO_UNSAFE_ARRAY_DIM indicating * that access beyong allocated memory is likely to occur */ uint64_t dim_unsafe = num * 12; rc = trexio_read_safe_nucleus_coord(file, coord, dim_unsafe); assert (rc == TREXIO_UNSAFE_ARRAY_DIM); /* write numerical dataset with a safe dimension * this should return TREXIO_SUCCESS */ uint64_t dim_safe = num * 3; rc = trexio_read_safe_nucleus_coord(file, coord, dim_safe); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14 ); free(coord); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/open_hdf5.c0000664000175100017510000000754514277417245013162 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_open.h5" #define TREXIO_VOID "non_existing_" TREXIO_FILE #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_open_w (const char* file_name, const back_end_t backend) { /* Try to open the TREXIO file in 'write' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_r (const char* file_name, const back_end_t backend) { /* Try to open the TREXIO file in 'read' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_auto (const char* file_name) { /* Try to open the TREXIO file in 'read' mode */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'r', TREXIO_AUTO, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_open_errors (const back_end_t backend) { /* Try to call trexio_open with bad arguments */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open non-existing file in 'r' (read) mode, should return TREXIO_OPEN_ERROR file = trexio_open(TREXIO_VOID, 'r', backend, &rc); assert (file == NULL); assert (rc == TREXIO_OPEN_ERROR); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open file with empty file name, should return TREXIO_INVALID_ARG_1 file = trexio_open("", 'w', backend, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_1); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open existing file in non-supported I/O mode, should return TREXIO_INVALID_ARG_2 file = trexio_open(TREXIO_FILE, 'k', backend, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_2); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); // open existing file with non-supported back end, should return TREXIO_INVALID_ARG_3 file = trexio_open(TREXIO_FILE, 'w', 666, &rc); assert (file == NULL); assert (rc == TREXIO_INVALID_ARG_3); fprintf(stderr, "%s \n", trexio_string_of_error(rc)); /*================= END OF TEST ==================*/ return 0; } static int test_inquire (const back_end_t backend) { /* Try to call trexio_inquire function */ trexio_exit_code rc; /*================= START OF TEST ==================*/ // inquire non-existing file rc = trexio_inquire(TREXIO_VOID); assert (rc == TREXIO_FAILURE); // inquire existing file rc = trexio_inquire(TREXIO_FILE); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_open_w (TREXIO_FILE, TEST_BACKEND); test_open_r (TREXIO_FILE, TEST_BACKEND); test_open_auto (TREXIO_FILE); test_open_errors(TEST_BACKEND); test_inquire (TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_dset_int_hdf5.c0000664000175100017510000000644514314565724014515 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_dset_i.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with numerical (int) values into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11}; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_basis_shell_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical (integer) dataset in a file rc = trexio_write_basis_nucleus_index(file, nucl_index); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the group exists rc = trexio_has_basis(file); assert(rc==TREXIO_SUCCESS); // check that the group does not exist rc = trexio_has_mo(file); assert(rc==TREXIO_HAS_NOT); // check that the previously written dataset exists rc = trexio_has_basis_nucleus_index(file); assert (rc == TREXIO_SUCCESS); // check that another dataset does not exist rc = trexio_has_mo_coefficient(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with numericali (int) values from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; int* nucl_index; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_basis_shell_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical dataset from the file nucl_index = (int*) calloc(num, sizeof(int)); rc = trexio_read_basis_nucleus_index(file, nucl_index); assert (rc == TREXIO_SUCCESS); assert (nucl_index[num-1] == num-1); free(nucl_index); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_dset_float_hdf5.c0000664000175100017510000000714214277417245015025 00000000000000#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_dset_f.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset (const char* file_name, const back_end_t backend) { /* Try to write a dataset with numerical (floating point) values into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double coord[36] = { 0.00000000 , 1.39250319 , 0.00000000 , -1.20594314 , 0.69625160 , 0.00000000 , -1.20594314 , -0.69625160 , 0.00000000 , 0.00000000 , -1.39250319 , 0.00000000 , 1.20594314 , -0.69625160 , 0.00000000 , 1.20594314 , 0.69625160 , 0.00000000 , -2.14171677 , 1.23652075 , 0.00000000 , -2.14171677 , -1.23652075 , 0.00000000 , 0.00000000 , -2.47304151 , 0.00000000 , 2.14171677 , -1.23652075 , 0.00000000 , 2.14171677 , 1.23652075 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write numerical dataset in a file rc = trexio_write_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset exists rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); // check that another dataset does not exist rc = trexio_has_mo_coefficient(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset (const char* file_name, const back_end_t backend) { /* Try to read a dataset with numerical (floating point) values from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; double* coord; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read numerical (floating point) dataset from the file coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file, coord); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14 ); free(coord); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_dset (TREXIO_FILE, TEST_BACKEND); test_has_dset (TREXIO_FILE, TEST_BACKEND); test_read_dset (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/pre_close.c0000664000175100017510000000514114277417245013254 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_dset_sparse.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_pre_close_1 (const char* file_name, const back_end_t backend) { /* Check if nelec = nup + ndn */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // write parameters int32_t nup = 4; int32_t ndn = 3; int32_t nelec = 0; rc = trexio_write_electron_up_num(file, nup); assert (rc == TREXIO_SUCCESS); rc = trexio_write_electron_dn_num(file, ndn); assert (rc == TREXIO_SUCCESS); // close file rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // re-open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); rc = trexio_read_electron_num(file, &nelec); assert (rc == TREXIO_SUCCESS); printf("nup : %d\n", nup); printf("ndn : %d\n", ndn); printf("nelec: %d\n", nelec); assert (nelec == nup + ndn); // close file rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_pre_close_2 (const char* file_name, const back_end_t backend) { /* Check if nelec = nup */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // write parameters int32_t nup = 4; int32_t nelec = 0; rc = trexio_write_electron_up_num(file, nup); assert (rc == TREXIO_SUCCESS); // close file rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // re-open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); rc = trexio_read_electron_num(file, &nelec); assert (rc == TREXIO_SUCCESS); assert (nelec == nup); // close file rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main() { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_pre_close_1 (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); test_pre_close_2 (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_dset_str_hdf5.c0000664000175100017510000000744314277417245014534 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_dset_s.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset_str (const char* file_name, const back_end_t backend) { /* Try to write an array of strings into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; const char* labels[] = {"C" , "Na FAKE" , "C" , "C" , "C" , "C" , "H" , "H" , "H" , "H" , "H" , "H FAKE" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write dataset of string in the file (including FAKE statements) int max_str_len = 16; rc = trexio_write_nucleus_label(file, labels, max_str_len); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset_str (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset of strings in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset of strings exists rc = trexio_has_nucleus_label(file); assert (rc == TREXIO_SUCCESS); // check that the dataset of strings does not exist rc = trexio_has_mo_symmetry(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_str (const char* file_name, const back_end_t backend) { /* Try to read a dataset with strings from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; char** labels; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read the arrays of strings truncated to max_str_len=2 symbols int max_str_len = 2; labels = (char**) malloc(num*sizeof(char*)); for (int i=0; i #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_num.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_num (const char* file_name, const back_end_t backend) { /* Try to write a dimensioning attribute (num variable) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_repulsion(file, 2.14171677); assert (rc == TREXIO_SUCCESS); // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2 rc = trexio_write_mo_num(file, 0); assert (rc == TREXIO_INVALID_NUM); // write numerical attribute ao_cartesian as 0 rc = trexio_write_ao_cartesian(file, 0); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_num (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dimensioning attribute (num variable) in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written num variable exists rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_repulsion(file); assert (rc == TREXIO_SUCCESS); // check that the num variable does not exist rc = trexio_has_mo_num(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_num (const char* file_name, const back_end_t backend) { /* Try to read a dimensioning attribute (num variable) from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; int cartesian; float repulsion_32; double repulsion_64, d; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32); assert (rc == TREXIO_SUCCESS); d = repulsion_32 - 2.14171677; assert( d*d < 1.e-8 ); rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64); assert (rc == TREXIO_SUCCESS); d = repulsion_64 - 2.14171677; assert( d*d < 1.e-14 ); // read non-existing numerical attribute from the file rc = trexio_read_mo_num(file, &num); assert (rc == TREXIO_ATTR_MISSING); // read ao_cartesian (zero) value from the file rc = trexio_read_ao_cartesian(file, &cartesian); assert (rc == TREXIO_SUCCESS); assert (cartesian == 0); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_num (TREXIO_FILE, TEST_BACKEND); test_has_num (TREXIO_FILE, TEST_BACKEND); test_read_num (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/io_dset_sparse_hdf5.c0000664000175100017510000001567014314565724015220 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_dset_sparse.h5" #define RM_COMMAND "rm -f -- " TREXIO_FILE #define SIZE 100 #define N_CHUNKS 5 static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) { /* Try to write an array of sparse data into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // parameters to be written int32_t* index; double* value; index = calloc(4L*SIZE, sizeof(int32_t)); value = calloc(SIZE, sizeof(double)); for(int i=0; i size_max) offset_file_read = 97L; offset_data_read = 1; int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100 if (offset != 0L) offset_file_read += offset; // read one chunk that will reach EOF and return TREXIO_END code rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[4*offset_data_read], &value_read[offset_data_read]); assert(rc == TREXIO_END); assert(chunk_read == eof_read_size_check); assert(index_read[4*size_r-1] == 0); assert(index_read[4*offset_data_read] == 4 * (int32_t) (offset_file_read-offset)); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // free the memory free(index_read); free(value_read); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) { /* Try to read a size of the dataset of sparse data in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // define the variable to read into int64_t size_written; // read one chunk using the aforementioned parameters rc = trexio_read_mo_2e_int_eri_size(file, &size_written); assert(rc == TREXIO_SUCCESS); assert(size_written == size_check); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(){ /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); // check the first write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0); test_has_dset_sparse (TREXIO_FILE, TEST_BACKEND); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE); // check the second write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, SIZE); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, SIZE); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, SIZE*2); rc = system(RM_COMMAND); assert (rc == 0); return 0; } trexio-2.2.3/tests/test_f.f900000664000175100017510000004344214314565724012745 00000000000000program test_trexio use trexio use, intrinsic :: iso_c_binding implicit none integer :: rc logical :: have_hdf5 print'(a)' , "============================================" print'(a,a)' , " TREXIO VERSION STRING : ", TREXIO_PACKAGE_VERSION print'(a,i3)', " TREXIO MAJOR VERSION : ", TREXIO_VERSION_MAJOR print'(a,i3)', " TREXIO MINOR VERSION : ", TREXIO_VERSION_MINOR print'(a)' , "============================================" rc = trexio_info() call system('rm -rf -- test_write_f.dir') print *, 'call test_write(''test_write_f.dir'', TREXIO_TEXT)' call test_write('test_write_f.dir', TREXIO_TEXT) print *, 'call test_read(''test_write_f.dir'', TREXIO_TEXT)' call test_read('test_write_f.dir', TREXIO_TEXT) call system('rm -rf -- test_write_f.dir') call test_read_void('test_write_f.dir', TREXIO_TEXT) ! No way to conditionally check whether compilation was done with HDF5 ! So temporarily disable the test for HDF5 back end at the moment have_hdf5 = trexio_has_backend(TREXIO_HDF5) if (have_hdf5) then call system('rm -f -- test_write_f.h5') print *, 'call test_write(''test_write_f.h5'', TREXIO_HDF5)' call test_write('test_write_f.h5', TREXIO_HDF5) print *, 'call test_read(''test_write_f.h5'', TREXIO_HDF5)' call test_read('test_write_f.h5', TREXIO_HDF5) call system('rm -f -- test_write_f.h5') call test_read_void('test_write_f.h5', TREXIO_HDF5) endif end program test_trexio subroutine test_write(file_name, back_end) ! ============ Test write functionality =============== ! use trexio use, intrinsic :: iso_c_binding implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(trexio_t) :: trex_file integer(trexio_exit_code) :: rc = 1 integer :: nucleus_num, mo_num, ao_num, basis_shell_num integer :: basis_nucleus_index(24) double precision :: charge(12) double precision :: coord(3,12) character(len=:), allocatable :: sym_str character(len=:), allocatable :: label(:) double precision, allocatable :: energy(:) integer , allocatable :: spin(:) ! sparse data integer(4) :: index_sparse_ao_2e_int_eri(4,100) double precision :: value_sparse_ao_2e_int_eri(100) ! determinants integer*8 :: det_list(6, 50) integer*8 :: det_num integer :: int_num integer :: i, j, n_buffers = 5 integer(8) :: buf_size_sparse, buf_size_det, offset buf_size_sparse = 100/n_buffers buf_size_det = 50/n_buffers ! fill sparse indices and values do i = 1, 100 index_sparse_ao_2e_int_eri(1,i) = 4*i - 3 index_sparse_ao_2e_int_eri(2,i) = 4*i+1 - 3 index_sparse_ao_2e_int_eri(3,i) = 4*i+2 - 3 index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3 value_sparse_ao_2e_int_eri(i) = 3.14 + float(i) enddo ! fill determinant list do i = 1, 50 do j = 1, 6 det_list(j,i) = 6*i+(j-1) - 5 enddo enddo ! parameters to be written nucleus_num = 12 charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , & -1.20594314d0, 0.69625160d0 , 0.00000000d0 , & -1.20594314d0, -0.69625160d0 , 0.00000000d0 , & 0.00000000d0, -1.39250319d0 , 0.00000000d0 , & 1.20594314d0, -0.69625160d0 , 0.00000000d0 , & 1.20594314d0, 0.69625160d0 , 0.00000000d0 , & -2.14171677d0, 1.23652075d0 , 0.00000000d0 , & -2.14171677d0, -1.23652075d0 , 0.00000000d0 , & 0.00000000d0, -2.47304151d0 , 0.00000000d0 , & 2.14171677d0, -1.23652075d0 , 0.00000000d0 , & 2.14171677d0, 1.23652075d0 , 0.00000000d0 , & 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), & shape(coord) ) ! the first dimension of det_list (6) corresponds to mo_num=150; adapt the former if the latter is changed mo_num = 150 ao_num = 1000 basis_shell_num = 24 basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /) label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ] sym_str = 'B3U with some comments' ! ================= START OF TEST ===================== ! rc = trexio_inquire(file_name) call trexio_assert(rc, TREXIO_FAILURE) trex_file = trexio_open(file_name, 'w', back_end, rc) call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_has_nucleus_num(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 1') rc = trexio_has_nucleus_charge(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2') rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3') rc = trexio_has_determinant_list(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4') rc = trexio_has_nucleus(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 5') rc = trexio_has_ao_2e_int(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 6') rc = trexio_write_nucleus_num(trex_file, nucleus_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM') rc = trexio_write_nucleus_charge(trex_file, charge) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE CHARGE') rc = trexio_write_nucleus_coord(trex_file, coord) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE COORD') rc = trexio_write_nucleus_label(trex_file, label, 5) deallocate(label) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE LABEL') rc = trexio_write_nucleus_point_group(trex_file, sym_str, 32) deallocate(sym_str) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP') rc = trexio_write_basis_shell_num(trex_file, basis_shell_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE BASIS NUM') rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX') ! write ao_num which will be used to determine the optimal size of int indices if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then rc = trexio_write_ao_num(trex_file, ao_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM') endif ! write mo_num which will be used to determine the optimal size of the determinants bit fields if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then rc = trexio_write_mo_num(trex_file, mo_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM') endif allocate(energy(mo_num)) do i=1,mo_num energy(i) = dble(i)-100.d0 enddo rc = trexio_write_mo_energy(trex_file, energy) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE ENERGY') deallocate(energy) allocate(spin(mo_num)) spin(:) = 0 do i=mo_num/2+1,mo_num spin(i) = 1 enddo rc = trexio_write_mo_spin(trex_file, spin) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPIN') deallocate(spin) offset = 0 do i = 1,n_buffers rc = trexio_write_ao_2e_int_eri(trex_file, offset, buf_size_sparse, & index_sparse_ao_2e_int_eri(1,offset+1), & value_sparse_ao_2e_int_eri(offset+1)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE') offset = offset + buf_size_sparse enddo offset = 0 do i = 1,n_buffers rc = trexio_write_determinant_list(trex_file, offset, buf_size_det, & det_list(1,offset+1)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST') offset = offset + buf_size_det enddo rc = trexio_has_nucleus_num(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 1') rc = trexio_has_nucleus_coord(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2') rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3') rc = trexio_has_determinant_list(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4') rc = trexio_has_nucleus(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 5') rc = trexio_has_ao_2e_int(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 6') rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE') ! ================= END OF TEST ===================== ! end subroutine test_write subroutine test_read(file_name, back_end) ! ============ Test read functionality =============== ! use trexio implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(trexio_t) :: trex_file integer :: i, j, k, ind, offset, flag integer(trexio_exit_code) :: rc = 1 integer :: num, num_read, basis_shell_num integer :: basis_nucleus_index(24) double precision :: charge(12) double precision :: coord(3,12) character :: label_str(128) character(len=4) :: tmp_str character(len=4) :: label(12) ! also works with allocatable arrays character(len=32) :: sym_str integer :: mo_num double precision, allocatable :: energy(:) integer , allocatable :: spin(:) ! sparse data integer(4) :: index_sparse_ao_2e_int_eri(4,20) double precision :: value_sparse_ao_2e_int_eri(20) integer(8) :: read_buf_size = 10 integer(8) :: read_buf_size_save = 10 integer(8) :: offset_read = 40 integer(8) :: offset_data_read = 5 integer(8) :: offset_eof = 97 integer(8) :: offset_data_eof = 1 integer(8) :: size_toread = 0 ! determinant data integer*8 :: det_list(6,50) integer*8 :: det_list_check(3) integer*8 :: read_buf_det_size = 20 integer*8 :: offset_det_read = 10 integer*8 :: offset_det_data_read = 5 integer*8 :: determinant_num integer :: int_num ! orbital lists integer*4 :: orb_list_up(150) integer*4 :: orb_list_dn(150) integer*4 :: occ_num_up, occ_num_dn character*(128) :: str num = 12 basis_shell_num = 24 index_sparse_ao_2e_int_eri = 0 value_sparse_ao_2e_int_eri = 0.0d0 det_list = 0_8 orb_list_up = 0 orb_list_dn = 0 ! ================= START OF TEST ===================== ! rc = trexio_inquire(file_name) call trexio_assert(rc, TREXIO_SUCCESS) trex_file = trexio_open(file_name, 'r', TREXIO_AUTO, rc) call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_read_nucleus_num(trex_file, num_read) call trexio_assert(rc, TREXIO_SUCCESS) if (num_read == num) then write(*,*) 'SUCCESS READ NUM' else print *, 'FAILURE NUM CHECK' call exit(-1) endif rc = trexio_read_nucleus_charge(trex_file, charge) call trexio_assert(rc, TREXIO_SUCCESS) if (dabs(charge(11) - 1.d0) < 1.0D-8) then write(*,*) 'SUCCESS READ CHARGE' else print *, 'FAILURE CHARGE CHECK' call exit(-1) endif rc = trexio_read_nucleus_coord(trex_file, coord) call trexio_assert(rc, TREXIO_SUCCESS) if (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) then write(*,*) 'SUCCESS READ COORD' else print *, 'FAILURE COORD CHECK' call exit(-1) endif rc = trexio_read_nucleus_label(trex_file, label, 4) call trexio_assert(rc, TREXIO_SUCCESS) if (trim(label(2)) == 'Na' .and. & trim(label(4)) == 'C 66' .and. & trim(label(5)) == 'C') then write(*,*) 'SUCCESS READ LABEL' else print *, 'FAILURE LABEL CHECK' call exit(-1) endif rc = trexio_read_basis_nucleus_index(trex_file, basis_nucleus_index) call trexio_assert(rc, TREXIO_SUCCESS) if (basis_nucleus_index(12) == 12) then write(*,*) 'SUCCESS READ INDEX' else print *, 'FAILURE INDEX CHECK' call exit(-1) endif rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10) call trexio_assert(rc, TREXIO_SUCCESS) if (sym_str(1:3) == 'B3U') then write(*,*) 'SUCCESS READ POINT GROUP' else print *, 'FAILURE POINT GROUP CHECK' call exit(-1) endif rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, & index_sparse_ao_2e_int_eri(1, offset_data_read + 1), & value_sparse_ao_2e_int_eri(offset_data_read + 1)) !do i = 1,20 ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_SUCCESS) if (index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA' else print *, 'FAILURE SPARSE DATA CHECK' call exit(-1) endif ! attempt to read reaching EOF: should return TREXIO_END and ! NOT increment the existing values in the buffer (only upd with what has been read) rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, & index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), & value_sparse_ao_2e_int_eri(offset_data_eof + 1)) !do i = 1,20 ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_END) if (read_buf_size == 3 .and. & index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. & index_sparse_ao_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA EOF' read_buf_size = read_buf_size_save else print *, 'FAILURE SPARSE DATA EOF CHECK' call exit(-1) endif ! read the size (number of integrals) of the sparse dataset rc = trexio_read_ao_2e_int_eri_size(trex_file, size_toread) call trexio_assert(rc, TREXIO_SUCCESS) if (size_toread == 100) then write(*,*) 'SUCCESS READ SPARSE SIZE' else print *, 'FAILURE SPARSE SIZE CHECK' call exit(-1) endif ! obtain a number of int64 bit fields per determinant rc = trexio_get_int64_num(trex_file, int_num) call trexio_assert(rc, TREXIO_SUCCESS) if (int_num == 3) then write(*,*) 'SUCCESS GET INT64_NUM' else print *, 'FAILURE DET INT64_NUM CHECK' call exit(-1) endif ! read a chunk of determinants rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, & det_list(1, offset_det_data_read + 1)) !do i = 1,50 ! write(*,*) det_list(1,i) !enddo call trexio_assert(rc, TREXIO_SUCCESS) if (det_list(1, 1) == 0 .and. & det_list(1, offset_det_data_read + 1) == offset_det_read*6 + 1) then write(*,*) 'SUCCESS READ DET LIST' else print *, 'FAILURE DET LIST CHECK' call exit(-1) endif ! read the total number of stored determinants rc = trexio_read_determinant_num_64(trex_file, determinant_num) call trexio_assert(rc, TREXIO_SUCCESS) if (determinant_num == 50_8) then write(*,*) 'SUCCESS READ DET NUM' else print *, 'FAILURE DET NUM CHECK' call exit(-1) endif ! convert one given determinant into lists of orbitals rc = trexio_to_orbital_list_up_dn(3, det_list(:, offset_det_data_read+1), orb_list_up, orb_list_dn, occ_num_up, occ_num_dn) !write(*,*) occ_num_up, occ_num_dn ! Print occupied orbitals for an up-spin component of a given determinant !write(*,*) orb_list_up(1:occ_num_up) ! Print integers representanting a given determinant fully (up- and down-spin components) !write(*,*) det_list(:, offset_det_data_read+1) ! Print binary representation of the first integer bit field of a given determinant !write(*,'(B64.64)') det_list(1, offset_det_data_read+1) call trexio_assert(rc, TREXIO_SUCCESS) if (occ_num_up == 16 .and. occ_num_dn == 5) then write(*,*) 'SUCCESS CONVERT DET LIST' else print *, 'FAILURE DET CONVERT CHECK' call exit(-1) endif ! convert one orbital list into a bitfield determinant representation rc = trexio_to_bitfield_list(orb_list_up, occ_num_up, det_list_check, 3) !write(*,*) occ_num_up, occ_num_dn ! Print occupied orbitals for an up-spin component of a given determinant !write(*,*) orb_list_up(1:occ_num_up) ! Print integers representanting a given determinant fully (up- and down-spin components) !write(*,*) det_list(1:3, offset_det_data_read+1) !write(*,*) det_list_check(1:3) ! Print binary representation of the first integer bit field of a given determinant !write(*,'(B64.64)') det_list(1, offset_det_data_read+1) call trexio_assert(rc, TREXIO_SUCCESS) if (det_list_check(1) == det_list(1, offset_det_data_read+1) .and. & det_list_check(2) == det_list(2, offset_det_data_read+1) .and. & det_list_check(3) == det_list(3, offset_det_data_read+1)) then write(*,*) 'SUCCESS CONVERT ORB LIST' else print *, 'FAILURE ORB CONVERT CHECK' call exit(-1) endif rc = trexio_read_mo_num(trex_file, mo_num) call trexio_assert(rc, TREXIO_SUCCESS) allocate(spin(mo_num), energy(mo_num)) rc = trexio_read_mo_energy(trex_file, energy) call trexio_assert(rc, TREXIO_SUCCESS) if (energy(10) /= -90.d0) then print *, 'Failure to read MO energy: ', energy(10) call exit(-1) end if rc = trexio_read_mo_spin(trex_file, spin) call trexio_assert(rc, TREXIO_SUCCESS) if (sum(spin) /= mo_num/2) then print *, 'Failure to read MO spin', mo_num, sum(spin) call exit(-1) end if ! close the file rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS) ! ================= END OF TEST ===================== ! end subroutine test_read subroutine test_read_void(file_name, back_end) ! ============ Test read of non-existing file =============== ! use trexio implicit none character*(*), intent(in) :: file_name integer, intent(in) :: back_end integer(8) :: trex_file integer :: rc = 1 character(128) :: str ! ================= START OF TEST ===================== ! trex_file = trexio_open(file_name, 'r', back_end, rc) if (rc /= TREXIO_OPEN_ERROR) then rc = trexio_close(trex_file) endif call trexio_assert(rc, TREXIO_OPEN_ERROR) call trexio_string_of_error(rc, str) print *, 'Test error message: ', trim(str) ! ================= END OF TEST ===================== ! end subroutine test_read_void trexio-2.2.3/tests/io_dset_str_text.c0000664000175100017510000000744414277417245014673 00000000000000#include "trexio.h" #include #include #include #include #define TEST_BACKEND TREXIO_TEXT #define TREXIO_FILE "test_dset_s.dir" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_dset_str (const char* file_name, const back_end_t backend) { /* Try to write an array of strings into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; const char* labels[] = {"C" , "Na FAKE" , "C" , "C" , "C" , "C" , "H" , "H" , "H" , "H" , "H" , "H FAKE" }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); // write dataset of string in the file (including FAKE statements) int max_str_len = 16; rc = trexio_write_nucleus_label(file, labels, max_str_len); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset_str (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset of strings in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // check that the previously written dataset of strings exists rc = trexio_has_nucleus_label(file); assert (rc == TREXIO_SUCCESS); // check that the dataset of strings does not exist rc = trexio_has_mo_symmetry(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_str (const char* file_name, const back_end_t backend) { /* Try to read a dataset with strings from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; char **labels; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read the arrays of strings truncated to max_str_len=2 symbols int max_str_len = 2; labels = (char**) malloc(num*sizeof(char*)); for (int i=0; i) endforeach() # Add Fortran test and link it with trexio_f (Fortran module) library. add_executable(test_f test_f.f90) target_link_libraries(test_f PRIVATE trexio_f) if(TREXIO_DEVEL) set_source_files_properties(${TREXIO_MOD_FILE} PROPERTIES GENERATED TRUE) endif() add_test(NAME test_f COMMAND $) trexio-2.2.3/ChangeLog0000664000175100017510000000552514314565724011551 00000000000000CHANGES ======= 2.3 --- - Added trexio_to_bitfield_list functionality - Added `trexio_has_group` functionality - Added OCaml binding - Added spin and energy in MOs - Added CSF group - Added `trexio_flush` functionality - Optional compilation `--without-fortran` 2.2 --- - Added `dim_readonly` data type for read-only dimensions - Added I/O for the CI determinants (lists and coefficients) in #91 - Merged local and non-local components of pseudopotential integrals in #89 - Added QMC components to the format in #89 - Added debian packaging in #84 - Added support for Python-ic `with` statements - Merged local and non-local pseudopotential integrals in #86 - Fixed backwards incompatibility of the `TREXIO_TEXT` back end in #82 - Added `TREXIO_AUTO` back end for read-only mode (`r`) in PR #80 - Added unsafe mode (`u`) to `trexio_open`. When enabled, data can be overwritten (using conventional `trexio_write`) and groups can be deleted (using new set of `trexio_delete_[group]` functions). Also added `unsafe` attribute to the `metadata` group to indicate that the file might be inconsistent. See PR #79 - Added `trexio_info` function (prints basic info about the library) in PR #78 - Added `trexio_inquire` function (checks validity of TREXIO files) in PR #75 - Fixed ISO_C_BINDING types in the Fortran API (`trexio_f.f90`) in PR #74 and #77 - Fixed code generation and some missing dependencies in CMake in PR #74 - Fixed portability issue with sed on MacOS so that `make python-install` works - Clean `docs` folder only in the maintainer mode 2.1 --- - Automatic maintainer mode in PR #66 - Optional compilation without HDF5 in PR #67 - Support for CMake build-system and GNU Guix package management in PR #69 - Add sparse datasets (e.g. for RDMs and 2e ERIs) in PR #70 - Add Python API for sparse datasets in PR #71 - Automate build and upload of CPython wheels in PR #72 - Documentation: changed ordering of AOs in spherical basis 2.0 --- - Fixed data structure of the group in trex.org in order to simplify the access to both local and non-local quantities - Adapted data structure of the group to be consistent with the 1.1 --- - Fixed bug when trying to lock read-only file in text back-end - Raise autoconf error when not in developer mode - Add version attributes to the Fortran module - Remove PACKAGE_VERSION definition from trexio.h 1.0 --- - Python API developed with the SWIG code generator and deployed on PyPI and Binder - Memory-safe functions introduced for write/read operations with arrays - Better handling of single numerical (int/float) attributes + new dim type (strictly positive integers) - Added functionality to return the error code from the trexio_open function - Pinned minimal numpy version for the Python API build and distribution [to be tested] - Parallel unit tests in C 0.3 --- - Using libtool/automake - Rewrote generator trexio-2.2.3/AUTHORS0000664000175100017510000000004714277417245011043 00000000000000- Evgeny Posenitskiy - Anthony Scemama trexio-2.2.3/aclocal.m40000664000175100017510000017671614315263640011643 00000000000000# generated automatically by aclocal 1.16.1 -*- Autoconf -*- # Copyright (C) 1996-2018 Free Software Foundation, Inc. # This file is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # even the implied warranty of MERCHANTABILITY or FITNESS FOR A # PARTICULAR PURPOSE. m4_ifndef([AC_CONFIG_MACRO_DIRS], [m4_defun([_AM_CONFIG_MACRO_DIRS], [])m4_defun([AC_CONFIG_MACRO_DIRS], [_AM_CONFIG_MACRO_DIRS($@)])]) m4_ifndef([AC_AUTOCONF_VERSION], [m4_copy([m4_PACKAGE_VERSION], [AC_AUTOCONF_VERSION])])dnl m4_if(m4_defn([AC_AUTOCONF_VERSION]), [2.69],, [m4_warning([this file was generated for autoconf 2.69. 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CMake takes care of that. find_library(TREXIO_LIBRARY NAMES trexio HINTS $ENV{TREXIO_DIR} PATH_SUFFIXES lib64 lib PATHS ${TREXIO_SEARCH_PATHS} ) message("") # Handle the QUIETLY and REQUIRED arguments and set TREXIO_FOUND to TRUE if # all listed variables are TRUE. INCLUDE(FindPackageHandleStandardArgs) FIND_PACKAGE_HANDLE_STANDARD_ARGS(TREXIO DEFAULT_MSG TREXIO_LIBRARY TREXIO_INCLUDE_DIR ) MARK_AS_ADVANCED(TREXIO_INCLUDE_DIR TREXIO_LIBRARY) # Mot setting _INCLUDE_DIR and _LIBRARIES is considered a bug, # see https://gitlab.kitware.com/cmake/community/-/wikis/doc/tutorials/How-To-Find-Libraries set(TREXIO_LIBRARIES ${TREXIO_LIBRARY}) set(TREXIO_INCLUDE_DIRS ${TREXIO_INCLUDE_DIR}) trexio-2.2.3/cmake/cmake_uninstall.cmake.in0000664000175100017510000000175614277417245015643 00000000000000# Needed to make uninstall target in CMake, see the CMake FAQ: # https://gitlab.kitware.com/cmake/community/wikis/FAQ#can-i-do-make-uninstall-with-cmake if(NOT EXISTS "@CMAKE_BINARY_DIR@/install_manifest.txt") message(FATAL_ERROR "Cannot find install manifest: @CMAKE_BINARY_DIR@/install_manifest.txt") endif() file(READ "@CMAKE_BINARY_DIR@/install_manifest.txt" files) string(REGEX REPLACE "\n" ";" files "${files}") foreach(file ${files}) message(STATUS "Uninstalling $ENV{DESTDIR}${file}") if(IS_SYMLINK "$ENV{DESTDIR}${file}" OR EXISTS "$ENV{DESTDIR}${file}") exec_program( "@CMAKE_COMMAND@" ARGS "-E remove \"$ENV{DESTDIR}${file}\"" OUTPUT_VARIABLE rm_out RETURN_VALUE rm_retval ) if(NOT "${rm_retval}" STREQUAL 0) message(FATAL_ERROR "Problem when removing $ENV{DESTDIR}${file}") endif() else(IS_SYMLINK "$ENV{DESTDIR}${file}" OR EXISTS "$ENV{DESTDIR}${file}") message(STATUS "File $ENV{DESTDIR}${file} does not exist.") endif() endforeach() trexio-2.2.3/docs/0000775000175100017510000000000014315264001010761 500000000000000trexio-2.2.3/docs/tutorial_benzene.html0000664000175100017510000230536114277417245015173 00000000000000 tutorial_benzene trexio-2.2.3/docs/index.html0000664000175100017510000002442614315264001012706 00000000000000 TREXIO source code documentation

TREXIO source code documentation



The TREXIO library defines a standard format for storing wave functions, together with an C-compatible API such that it can be easily used in any programming language.

The source code of the library is available at https://github.com/trex-coe/trexio and bug reports should be submitted at https://github.com/trex-coe/trexio/issues.


euflag.jpg TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/examples.html0000664000175100017510000007777714315263770013452 00000000000000 Examples

Examples

1. Accessing sparse quantities (integrals)

1.1. Fortran

program print_energy
  use trexio
  implicit none

  character*(128)  :: filename   ! Name of the input file
  integer          :: rc         ! Return code for error checking
  integer(8)       :: f          ! TREXIO file handle
  character*(128)  :: err_msg    ! Error message

This program computes the energy as:

\[ E = E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\, +\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j \rangle\; \textrm{ with } \; 0 < i,j,k,l \le n \] One needs to read from the TREXIO file:

\(n\)
The number of molecular orbitals
\(E_{\text{NN}}\)
The nuclear repulsion energy
\(\gamma_{ij}\)
The one-body reduced density matrix
\(\langle j |h| i \rangle\)
The one-electron Hamiltonian integrals
\(\Gamma_{ijkl}\)
The two-body reduced density matrix
\(\langle k l | i j \rangle\)
The electron repulsion integrals
integer                       :: n
double precision              :: E, E_nn
double precision, allocatable :: D(:,:), h0(:,:)
double precision, allocatable :: G(:,:,:,:), W(:,:,:,:)

1.1.1. Declare Temporary variables

integer                       :: i, j, k, l, m
integer(8), parameter         :: BUFSIZE = 100000_8
integer(8)                    :: offset, icount, size_max
integer                       :: buffer_index(4,BUFSIZE)
double precision              :: buffer_values(BUFSIZE)

double precision, external    :: ddot   ! BLAS dot product

1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading

call getarg(1, filename)

f = trexio_open (filename, 'r', TREXIO_HDF5, rc)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error opening TREXIO file: '//trim(err_msg)
   stop
end if

1.1.3. Read the nuclear repulsion energy

rc = trexio_read_nucleus_repulsion(f, E_nn)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading nuclear repulsion: '//trim(err_msg)
   stop
end if

1.1.4. Read the number of molecular orbitals

rc = trexio_read_mo_num(f, n)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading number of MOs: '//trim(err_msg)
   stop
end if

1.1.5. Allocate memory

allocate( D(n,n), h0(n,n) )
allocate( G(n,n,n,n), W(n,n,n,n) )
G(:,:,:,:) = 0.d0
W(:,:,:,:) = 0.d0

1.1.6. Read one-electron quantities

rc = trexio_has_mo_1e_int_core_hamiltonian(f)
if (rc /= TREXIO_SUCCESS) then
   stop 'No core hamiltonian in file'
end if

rc = trexio_read_mo_1e_int_core_hamiltonian(f, h0)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading core Hamiltonian: '//trim(err_msg)
   stop
end if


rc = trexio_has_rdm_1e(f)
if (rc /= TREXIO_SUCCESS) then
   stop 'No 1e RDM in file'
end if

rc = trexio_read_rdm_1e(f, D)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading one-body RDM: '//trim(err_msg)
   stop
end if

1.1.7. Read two-electron quantities

Reading is done with OpenMP. Each thread reads its own buffer, and the buffers are then processed in parallel.

Reading the file requires a lock, so it is done in a critical section. The offset variable is shared, and it is incremented in the critical section. For each read, the function returns in icount the number of read integrals, so this variable needs also to be protected in the critical section when modified.

1.1.7.1. Electron repulsion integrals
rc = trexio_has_mo_2e_int_eri(f)
if (rc /= TREXIO_SUCCESS) then
   stop 'No electron repulsion integrals in file'
end if

rc = trexio_read_mo_2e_int_eri_size (f, size_max)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading number of ERIs: '//trim(err_msg)
   stop
end if

offset = 0_8
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(icount, i, j, k, l, &
!$OMP   buffer_index, buffer_values, m)
icount = BUFSIZE
do while (icount == BUFSIZE)
  !$OMP CRITICAL
  if (offset < size_max) then
    rc = trexio_read_mo_2e_int_eri(f, offset, icount, buffer_index, buffer_values)
    offset = offset + icount
  else
    icount = 0
  end if
  !$OMP END CRITICAL
  do m=1,icount
    i = buffer_index(1,m)
    j = buffer_index(2,m)
    k = buffer_index(3,m)
    l = buffer_index(4,m)
    W(i,j,k,l) = buffer_values(m)
    W(k,j,i,l) = buffer_values(m)
    W(i,l,k,j) = buffer_values(m)
    W(k,l,i,j) = buffer_values(m)
    W(j,i,l,k) = buffer_values(m)
    W(j,k,l,i) = buffer_values(m)
    W(l,i,j,k) = buffer_values(m)
    W(l,k,j,i) = buffer_values(m)
  end do
end do
!$OMP END PARALLEL
1.1.7.2. Reduced density matrix
rc = trexio_has_rdm_2e(f)
if (rc /= TREXIO_SUCCESS) then
   stop 'No two-body density matrix in file'
end if

rc = trexio_read_rdm_2e_size (f, size_max)
if (rc /= TREXIO_SUCCESS) then
   call trexio_string_of_error(rc, err_msg)
   print *, 'Error reading number of 2-RDM elements: '//trim(err_msg)
   stop
end if

offset = 0_8
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(icount, i, j, k, l, &
!$OMP   buffer_index, buffer_values, m)
icount = bufsize
do while (offset < size_max)
  !$OMP CRITICAL
  if (offset < size_max) then
    rc = trexio_read_rdm_2e(f, offset, icount, buffer_index, buffer_values)
    offset = offset + icount
  else
    icount = 0
  end if
  !$OMP END CRITICAL
  do m=1,icount
    i = buffer_index(1,m)
    j = buffer_index(2,m)
    k = buffer_index(3,m)
    l = buffer_index(4,m)
    G(i,j,k,l) = buffer_values(m)
  end do
end do
!$OMP END PARALLEL

1.1.8. Compute the energy

When the orbitals are real, we can use

\begin{eqnarray*} E &=& E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\, +\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j \rangle \\ &=& E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle i | h | j \rangle\, +\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle i j | k l \rangle \\ \end{eqnarray*}

As \((n,m)\) 2D arrays are stored in memory as \((n \times m)\) 1D arrays, we could pass the matrices to the ddot BLAS function to perform the summations in a single call for the 1-electron quantities. Instead, we prefer to interleave the 1-electron (negative) and 2-electron (positive) summations to have a better cancellation of numerical errors.

Here \(n^4\) can be larger than the largest possible 32-bit integer, so it is not safe to pass \(n^4\) to the ddot BLAS function. Hence, we perform \(n^2\) loops, using vectors of size \(n^2\).

E = 0.d0
do l=1,n
  E = E + ddot( n, D(1,l), 1, h0(1,l), 1 ) 
  do k=1,n
     E = E + 0.5d0 * ddot( n*n, G(1,1,k,l), 1, W(1,1,k,l),  1 )
  end do
end do
E = E + E_nn

print *, 'Energy: ', E

1.1.9. Terminate

  deallocate( D, h0, G, W )

end program

2. Reading determinants

2.1. Fortran

program test

  use trexio
  implicit none

  character*(128)           :: filename               ! Name of the input file
  integer(trexio_exit_code) :: rc                     ! Return code for error checking
  integer(trexio_t)         :: trex_determinant_file  ! TREXIO file handle
  character*(128)           :: err_msg                ! Error message


  integer*8, allocatable :: buffer(:,:,:)
  integer(8) :: offset, icount, BUFSIZE
  integer :: ndet, int64_num, m

  integer :: occ_num_up, occ_num_dn
  integer, allocatable :: orb_list_up(:), orb_list_dn(:)

  call getarg(1, filename)

  trex_determinant_file = trexio_open(filename, 'r', TREXIO_AUTO, rc)
  if (rc /= TREXIO_SUCCESS) then
     call trexio_string_of_error(rc, err_msg)
     print *, 'Error opening TREXIO file: '//trim(err_msg)
     stop
  end if

  rc = trexio_read_determinant_num(trex_determinant_file, ndet)
  if (rc /= TREXIO_SUCCESS) then
     call trexio_string_of_error(rc, err_msg)
     print *, 'Error reading determinant_num: '//trim(err_msg)
     stop
  end if
  print *, 'ndet', ndet

  rc = trexio_get_int64_num(trex_determinant_file, int64_num)
  if (rc /= TREXIO_SUCCESS) then
     call trexio_string_of_error(rc, err_msg)
     print *, 'Error reading int64_num: '//trim(err_msg)
     stop
  end if
  print *, 'int64_num', int64_num

  BUFSIZE = 1000_8
  allocate(buffer(int64_num, 2, BUFSIZE))
  allocate(orb_list_up(int64_num*64), orb_list_dn(int64_num*64))

  offset = 0_8
  icount = BUFSIZE
  do while (icount == BUFSIZE)
    if (offset < ndet) then
      rc = trexio_read_determinant_list(trex_determinant_file, offset, icount, buffer)
      offset = offset + icount
    else
      icount = 0
    end if
    print *, '---'
    do m=1,icount
      rc = trexio_to_orbital_list_up_dn(int64_num, buffer(1,1,m), &
           orb_list_up, orb_list_dn, occ_num_up, occ_num_dn)
      print '(100(I3,X))', (orb_list_up(1:occ_num_up)), (orb_list_dn(1:occ_num_dn))
      print *, ''
    end do
  end do

  deallocate(buffer, orb_list_dn, orb_list_up)

end

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/trex.html0000664000175100017510000020002314315264000012545 00000000000000 TREX Configuration file

TREX Configuration file

This page contains information about the general structure of the TREXIO library. The source code of the library can be automatically generated based on the contents of the trex.json configuration file, which itself is generated from different sections (groups) presented below.

All quantities are saved in TREXIO files in atomic units. The dimensions of the arrays in the tables below are given in column-major order (as in Fortran), and the ordering of the dimensions is reversed in the produced trex.json configuration file as the library is written in C.

TREXIO currently supports int, float and str types for both single attributes and arrays. Note, that some attributes might have dim type (e.g. num of the nucleus group). This type is treated exactly in the same way as int with the only difference that dim variables cannot be negative. This additional constraint is required because dim attributes are used internally to allocate memory and to check array boundaries in the memory-safe API. Most of the times, the dim variables contain the num suffix. You may also encounter some dim readonly variables. It means that the value is automatically computed and written by the TREXIO library, thus it is read-only and cannot be (over)written by the user.

In Fortran, arrays are 1-based and in most other languages the arrays are 0-based. Hence, we introduce the index type which is a 1-based int in the Fortran interface and 0-based otherwise.

For sparse data structures such as electron replusion integrals, the data can be too large to fit in memory and the data needs to be fetched using multiple function calls to perform I/O on buffers. For more information on how to read/write sparse data structures, see the examples.

For determinants, the special attribute is present in the type. This means that the source code is not produced by the generator, but hand-written.

1. Metadata (metadata group)

As we expect our files to be archived in open-data repositories, we need to give the possibility to the users to store some metadata inside the files. We propose to store the list of names of the codes which have participated to the creation of the file, a list of authors of the file, and a textual description.

Variable Type Dimensions (for arrays) Description
code_num dim   Number of codes used to produce the file
code str (metadata.code_num) Names of the codes used
author_num dim   Number of authors of the file
author str (metadata.author_num) Names of the authors of the file
package_version str   TREXIO version used to produce the file
description str   Text describing the content of file
unsafe int   1: true, 0: false

Note: unsafe attribute of the metadata group indicates whether the file has been previously opened with 'u' mode. It is automatically written in the file upon the first unsafe opening. If the user has checked that the TREXIO file is valid (e.g. using trexio-tools) after unsafe operations, then the unsafe attribute value can be manually overwritten (in unsafe mode) from 1 to 0.

2. Electron (electron group)

We consider wave functions expressed in the spin-free formalism, where the number of ↑ and ↓ electrons is fixed.

Variable Type Dimensions Description
num dim   Number of electrons
up_num int   Number of ↑-spin electrons
dn_num int   Number of ↓-spin electrons

3. Nucleus (nucleus group)

The nuclei are considered as fixed point charges. Coordinates are given in Cartesian \((x,y,z)\) format.

Variable Type Dimensions Description
num dim   Number of nuclei
charge float (nucleus.num) Charges of the nuclei
coord float (3,nucleus.num) Coordinates of the atoms
label str (nucleus.num) Atom labels
point_group str   Symmetry point group
repulsion float   Nuclear repulsion energy

4. Effective core potentials (ecp group)

An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the core electrons of atom \(A\) can be expressed as \[ V_A^{\text{ECP}} = V_{A \ell_{\max}+1} + \sum_{\ell=0}^{\ell_{\max}} \sum_{m=-\ell}^{\ell} | Y_{\ell m} \rangle \left[ V_{A \ell} - V_{A \ell_{\max}+1} \right] \langle Y_{\ell m} | \]

The first term in the equation above is sometimes attributed to the local channel, while the remaining terms correspond to the non-local channel projections.

The functions \(V_{A\ell}\) are parameterized as: \[ V_{A \ell}(\mathbf{r}) = \sum_{q=1}^{N_{q \ell}} \beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_{A}|^{n_{A q \ell}}\, e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_{A}|^2 } \]

See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006 for more info.

Variable Type Dimensions Description
max_ang_mom_plus_1 int (nucleus.num) \(\ell_{\max}+1\), one higher than the max angular momentum in the removed core orbitals
z_core int (nucleus.num) Number of core electrons to remove per atom
num dim   Total number of ECP functions for all atoms and all values of \(\ell\)
ang_mom int (ecp.num) One-to-one correspondence between ECP items and the angular momentum \(\ell\)
nucleus_index index (ecp.num) One-to-one correspondence between ECP items and the atom index
exponent float (ecp.num) \(\alpha_{A q \ell}\) all ECP exponents
coefficient float (ecp.num) \(\beta_{A q \ell}\) all ECP coefficients
power int (ecp.num) \(n_{A q \ell}\) all ECP powers

There might be some confusion in the meaning of the \(\ell_{\max}\). It can be attributed to the maximum angular momentum occupied in the core orbitals, which are removed by the ECP. On the other hand, it can be attributed to the maximum angular momentum of the ECP that replaces the core electrons. Note, that the latter \(\ell_{\max}\) is always higher by 1 than the former.

Note for developers: avoid having variables with similar prefix in their name. HDF5 back end might cause issues due to the way find_dataset function works. For example, in the ECP group we use max_ang_mom and not ang_mom_max. The latter causes issues when written before the ang_mom array in the TREXIO file. Update: in fact, the aforementioned issue has only been observed when using HDF5 version 1.10.4 installed via apt-get. Installing the same version from the conda-forge channel and running it in an isolated conda environment works just fine. Thus, it seems to be a bug in the apt-provided package. If you encounter the aforementioned issue, please report it to our issue tracker on GitHub.

4.1. Example

For example, consider H2 molecule with the following effective core potential (in GAMESS input format for the H atom):

H-ccECP GEN 0 1
3
1.00000000000000    1 21.24359508259891
21.24359508259891   3 21.24359508259891
-10.85192405303825  2 21.77696655044365
1
0.00000000000000    2 1.000000000000000

In TREXIO representation this would be:

num = 8

# lmax+1 per atom
max_ang_mom_plus_1 = [ 1, 1 ]

# number of core electrons to remove per atom
zcore = [ 0, 0 ]

# first 4 ECP elements correspond to the first H atom ; the remaining 4 elements are for the second H atom
nucleus_index = [
  0, 0, 0, 0,
  1, 1, 1, 1
  ]

# 3 first ECP elements correspond to potential of the P orbital (l=1), then 1 element for the S orbital (l=0) ; similar for the second H atom
ang_mom = [
  1, 1, 1, 0,
  1, 1, 1, 0
  ]

# ECP quantities that can be attributed to atoms and/or angular momenta based on the aforementioned ecp_nucleus and ecp_ang_mom arrays
coefficient = [
  1.00000000000000, 21.24359508259891, -10.85192405303825, 0.00000000000000,
  1.00000000000000, 21.24359508259891, -10.85192405303825, 0.00000000000000
  ]

exponent = [
  21.24359508259891, 21.24359508259891, 21.77696655044365, 1.000000000000000,
  21.24359508259891, 21.24359508259891, 21.77696655044365, 1.000000000000000
  ]

power = [
  -1, 1, 0, 0,
  -1, 1, 0, 0
  ]

5. Basis set (basis group)

We consider here basis functions centered on nuclei. Hence, we enable the possibility to define dummy atoms to place basis functions in random positions.

The atomic basis set is defined as a list of shells. Each shell \(s\) is centered on a center \(A\), possesses a given angular momentum \(l\) and a radial function \(R_s\). The radial function is a linear combination of \(N_{\text{prim}}\) primitive functions that can be of type Slater (\(p=1\)) or Gaussian (\(p=2\)), parameterized by exponents \(\gamma_{ks}\) and coefficients \(a_{ks}\): \[ R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s} \sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}(\gamma_{ks},p)\, \exp \left( - \gamma_{ks} \vert \mathbf{r}-\mathbf{R}_A \vert ^p \right). \]

In the case of Gaussian functions, \(n_s\) is always zero.

Different codes normalize functions at different levels. Computing normalization factors requires the ability to compute overlap integrals, so the normalization factors should be written in the file to ensure that the file is self-contained and does not need the client program to have the ability to compute such integrals.

Some codes assume that the contraction coefficients are for a linear combination of normalized primitives. This implies that a normalization constant for the primitive \(ks\) needs to be computed and stored. If this normalization factor is not required, \(f_{ks}=1\).

Some codes assume that the basis function are normalized. This implies the computation of an extra normalization factor, \(\mathcal{N}_s\). If the the basis function is not considered normalized, \(\mathcal{N}_s=1\).

All the basis set parameters are stored in one-dimensional arrays:

Variable Type Dimensions Description
type str   Type of basis set: "Gaussian" or "Slater"
prim_num dim   Total number of primitives
shell_num dim   Total number of shells
nucleus_index index (basis.shell_num) One-to-one correspondence between shells and atomic indices
shell_ang_mom int (basis.shell_num) One-to-one correspondence between shells and angular momenta
shell_factor float (basis.shell_num) Normalization factor of each shell (\(\mathcal{N}_s\))
shell_index index (basis.prim_num) One-to-one correspondence between primitives and shell index
exponent float (basis.prim_num) Exponents of the primitives (\(\gamma_{ks}\))
coefficient float (basis.prim_num) Coefficients of the primitives (\(a_{ks}\))
prim_factor float (basis.prim_num) Normalization coefficients for the primitives (\(f_{ks}\))

5.1. Example

For example, consider H2 with the following basis set (in GAMESS format), where both the AOs and primitives are considered normalized:

HYDROGEN
S   5
1         3.387000E+01           6.068000E-03
2         5.095000E+00           4.530800E-02
3         1.159000E+00           2.028220E-01
4         3.258000E-01           5.039030E-01
5         1.027000E-01           3.834210E-01
S   1
1         3.258000E-01           1.000000E+00
S   1
1         1.027000E-01           1.000000E+00
P   1
1         1.407000E+00           1.000000E+00
P   1
1         3.880000E-01           1.000000E+00
D   1
1         1.057000E+00           1.000000E+00

In TREXIO representaion we have:

type  = "Gaussian"
prim_num   = 20
shell_num   = 12

# 6 shells per H atom
nucleus_index =
[ 0, 0, 0, 0, 0, 0,
  1, 1, 1, 1, 1, 1 ]

# 3 shells in S (l=0), 2 in P (l=1), 1 in D (l=2)
shell_ang_mom =
[ 0, 0, 0, 1, 1, 2,
  0, 0, 0, 1, 1, 2 ]

# no need to renormalize shells
shell_factor =
[ 1., 1., 1., 1., 1., 1.,
  1., 1., 1., 1., 1., 1. ]

# 5 primitives for the first S shell and then 1 primitive per remaining shells in each H atom
shell_index =
[ 0, 0, 0, 0, 0, 1, 2, 3, 4, 5,
  6, 6, 6, 6, 6, 7, 8, 9, 10, 11 ]

# parameters of the primitives (10 per H atom)
exponent =
[ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057,
  33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407, 0.388, 1.057 ]

coefficient =
[ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0,
  0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0 ]
`
prim_factor =
[ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01
  3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
  1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01,
  1.8135965626177861e+00, 1.0006253235944540e+01, 2.4169531573445120e+00,
  7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01,
  3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00,
  4.3649547399719840e-01, 1.8135965626177861e+00 ]

6. Atomic orbitals (ao group)

Going from the atomic basis set to AOs implies a systematic construction of all the angular functions of each shell. We consider two cases for the angular functions: the real-valued spherical harmonics, and the polynomials in Cartesian coordinates. In the case of real spherical harmonics, the AOs are ordered as \(0, +1, -1, +2, -2, \dots, +m, -m\) (see Wikipedia). In the case of polynomials we impose the canonical (or alphabetical) ordering), i.e

\begin{eqnarray} p & : & p_x, p_y, p_z \nonumber \\ d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, …f_{zzz} \nonumber \\ {\rm etc.} \nonumber \end{eqnarray}

Note that there is no exception for \(p\) orbitals in spherical coordinates: the ordering is \(0,+1,-1\) which corresponds \(p_z, p_x, p_y\).

AOs are defined as

\[ \chi_i (\mathbf{r}) = \mathcal{N}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r}) \]

where \(i\) is the atomic orbital index, \(P\) encodes for either the polynomials or the spherical harmonics, \(\theta(i)\) returns the shell on which the AO is expanded, and \(\eta(i)\) denotes which angular function is chosen. \(\mathcal{N}_i\) is a normalization factor that enables the possibility to have different normalization coefficients within a shell, as in the GAMESS convention where \(\mathcal{N}_{x^2} \ne \mathcal{N}_{xy}\) because \[ \left[ \iiint \left(x-X_A \right)^2 R_{\theta(i)} (\mathbf{r}) dx\, dy\, dz \right]^{-1/2} \ne \left[ \iiint \left( x-X_A \right) \left( y-Y_A \right) R_{\theta(i)} (\mathbf{r}) dx\, dy\, dz \right]^{-1/2}. \]

In such a case, one should set the normalization of the shell (in the Basis set section) to \(\mathcal{N}_{z^2}\), which is the normalization factor of the atomic orbitals in spherical coordinates. The normalization factor of the \(xy\) function which should be introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).

Variable Type Dimensions Description
cartesian int   1: true, 0: false
num dim   Total number of atomic orbitals
shell index (ao.num) basis set shell for each AO
normalization float (ao.num) Normalization factors

6.1. One-electron integrals (ao_1e_int group)

  • \[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}} \frac{-Z_A }{\vert \mathbf{R}_A - \mathbf{r}_i \vert} \] : electron-nucleus attractive potential,
  • \[ \hat{T}_{\text{e}} = \sum_{i=1}^{N_\text{elec}} -\frac{1}{2}\hat{\Delta}_i \] : electronic kinetic energy
  • \(\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} + \hat{V}_\text{ECP}\) : core electronic Hamiltonian

The one-electron integrals for a one-electron operator \(\hat{O}\) are \[ \langle p \vert \hat{O} \vert q \rangle \], returned as a matrix over atomic orbitals.

Variable Type Dimensions Description
overlap float (ao.num, ao.num) \(\langle p \vert q \rangle\) (real part, general case)
kinetic float (ao.num, ao.num) \(\langle p \vert \hat{T}_e \vert q \rangle\) (real part, general case)
potential_n_e float (ao.num, ao.num) \(\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle\) (real part, general case)
ecp float (ao.num, ao.num) \(\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle\) (real part, general case)
core_hamiltonian float (ao.num, ao.num) \(\langle p \vert \hat{h} \vert q \rangle\) (real part, general case)
overlap_im float (ao.num, ao.num) \(\langle p \vert q \rangle\) (imaginary part) (imaginary part)
kinetic_im float (ao.num, ao.num) \(\langle p \vert \hat{T}_e \vert q \rangle\) (imaginary part)
potential_n_e_im float (ao.num, ao.num) \(\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle\) (imaginary part)
ecp_im float (ao.num, ao.num) \(\langle p \vert \hat{V}_{\text{ECP}} \vert q \rangle\) (imaginary part)
core_hamiltonian_im float (ao.num, ao.num) \(\langle p \vert \hat{h} \vert q \rangle\) (imaginary part)

6.2. Two-electron integrals (ao_2e_int group)

The two-electron integrals for a two-electron operator \(\hat{O}\) are \[ \langle p q \vert \hat{O} \vert r s \rangle \] in physicists notation or \[ ( pr \vert \hat{O} \vert qs ) \] in chemists notation, where \(p,q,r,s\) are indices over atomic orbitals.

Functions are provided to get the indices in physicists or chemists notation.

  • \[ \hat{W}_{\text{ee}} = \sum_{i=2}^{N_\text{elec}} \sum_{j=1}^{i-1} \frac{1}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron repulsive potential operator.
  • \[ \hat{W}^{lr}_{\text{ee}} = \sum_{i=2}^{N_\text{elec}} \sum_{j=1}^{i-1} \frac{\text{erf}(\vert \mathbf{r}_i - \mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential
Variable Type Dimensions Description
eri float sparse (ao.num, ao.num, ao.num, ao.num) Electron repulsion integrals
eri_lr float sparse (ao.num, ao.num, ao.num, ao.num) Long-range Electron repulsion integrals

7. Molecular orbitals (mo group)

Variable Type Dimensions Description
type str   Free text to identify the set of MOs (HF, Natural, Local, CASSCF, etc)
num dim   Number of MOs
coefficient float (ao.num, mo.num) MO coefficients (real part, general case)
coefficient_im float (ao.num, mo.num) MO coefficients (imaginary part, for periodic calculations)
class str (mo.num) Choose among: Core, Inactive, Active, Virtual, Deleted
symmetry str (mo.num) Symmetry in the point group
occupation float (mo.num) Occupation number
energy float (mo.num) For canonical MOs, corresponding eigenvalue
spin int (mo.num) For UHF wave functions, 0 is \(\alpha\) and 1 is \(\beta\)

7.1. One-electron integrals (mo_1e_int group)

The operators as the same as those defined in the AO one-electron integrals section. Here, the integrals are given in the basis of molecular orbitals.

Variable Type Dimensions Description
overlap float (mo.num, mo.num) \(\langle i \vert j \rangle\) (real part, general case)
kinetic float (mo.num, mo.num) \(\langle i \vert \hat{T}_e \vert j \rangle\) (real part, general case)
potential_n_e float (mo.num, mo.num) \(\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle\) (real part, general case)
ecp float (mo.num, mo.num) \(\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle\) (real part, general case)
core_hamiltonian float (mo.num, mo.num) \(\langle i \vert \hat{h} \vert j \rangle\) (real part, general case)
overlap_im float (mo.num, mo.num) \(\langle i \vert j \rangle\) (imaginary part) (imaginary part)
kinetic_im float (mo.num, mo.num) \(\langle i \vert \hat{T}_e \vert j \rangle\) (imaginary part)
potential_n_e_im float (mo.num, mo.num) \(\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle\) (imaginary part)
ecp_im float (mo.num, mo.num) \(\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle\) (imaginary part)
core_hamiltonian_im float (mo.num, mo.num) \(\langle i \vert \hat{h} \vert j \rangle\) (imaginary part)

7.2. Two-electron integrals (mo_2e_int group)

The operators as the same as those defined in the AO two-electron integrals section. Here, the integrals are given in the basis of molecular orbitals.

Variable Type Dimensions Description
eri float sparse (mo.num, mo.num, mo.num, mo.num) Electron repulsion integrals
eri_lr float sparse (mo.num, mo.num, mo.num, mo.num) Long-range Electron repulsion integrals

8. Slater determinants (determinant group)

The configuration interaction (CI) wave function \(\Psi\) can be expanded in the basis of Slater determinants \(D_I\) as follows

\[ \Psi = \sum_I C_I D_I \]

For relatively small expansions, a given determinant can be represented as a list of occupied orbitals. However, this becomes unfeasible for larger expansions and requires more advanced data structures. The bit field representation is used here, namely a given determinant is represented as \(N_{\text{int}}\) 64-bit integers where j-th bit is set to 1 if there is an electron in the j-th orbital and 0 otherwise. This gives access to larger determinant expansions by optimising the storage of the determinant lists in the memory.

\[ D_I = \alpha_1 \alpha_2 \ldots \alpha_{n_\uparrow} \beta_1 \beta_2 \ldots \beta_{n_\downarrow} \]

where \(\alpha\) and \(\beta\) denote ↑-spin and ↓-spin electrons, respectively, \(n_\uparrow\) and \(n_\downarrow\) correspond to electron.up_num and electron.dn_num, respectively.

Note: the special attribute is present in the types, meaning that the source node is not produced by the code generator.

An illustration on how to read determinants is presented in the examples.

Variable Type Dimensions Description
num dim readonly   Number of determinants
list int special (determinant.num) List of determinants as integer bit fields
coefficient float special (state.num,determinant.num) Coefficients of the determinants from the CI expansion

9. Configuration state functions (csf group)

The configuration interaction (CI) wave function \(\Psi\) can be expanded in the basis of configuration state functions (CSFs) \(\Psi_I\) as follows

\[ \Psi = \sum_I C_I \psi_I. \]

Each CSF is a linear combination of Slater determinants. Slater determinants are stored in the determinant section. In this group we store the CI coefficients in the basis of CSFs, and the matrix \(\langle D_I | \psi_J \rangle\) needed to project the CSFs in the basis of Slater determinants.

Variable Type Dimensions Description
num dim readonly   Number of CSFs
coefficient float special (state.num,csf.num) Coefficients of the CSFs from the CI expansion
det_coefficient float sparse (determinant.num,csf.num) Projection on the determinant basis

10. Excited states (state group)

By default, the determinant group corresponds to the ground state. However, it should be also possible to store the coefficients that correspond to excited state wave functions for the same set of determinants. This is the goal of the present group

Variable Type Dimensions Description
num dim   Number of states (including the ground state)
label str (state.num) Label of a given state (e.g. 'S' for singlets)

11. Reduced density matrices (rdm group)

The reduced density matrices are defined in the basis of molecular orbitals.

The ↑-spin and ↓-spin components of the one-body density matrix are given by

\begin{eqnarray*} \gamma_{ij}^{\uparrow} &=& \langle \Psi | \hat{a}^{\dagger}_{j\alpha}\, \hat{a}_{i\alpha} | \Psi \rangle \\ \gamma_{ij}^{\downarrow} &=& \langle \Psi | \hat{a}^{\dagger}_{j\beta} \, \hat{a}_{i\beta} | \Psi \rangle \end{eqnarray*}

and the spin-summed one-body density matrix is \[ \gamma_{ij} = \gamma^{\uparrow}_{ij} + \gamma^{\downarrow}_{ij} \]

The \(\uparrow \uparrow\), \(\downarrow \downarrow\), \(\uparrow \downarrow\), \(\downarrow \uparrow\) components of the two-body density matrix are given by

\begin{eqnarray*} \Gamma_{ijkl}^{\uparrow \uparrow} &=& \langle \Psi | \hat{a}^{\dagger}_{k\alpha}\, \hat{a}^{\dagger}_{l\alpha} \hat{a}_{j\alpha}\, \hat{a}_{i\alpha} | \Psi \rangle \\ \Gamma_{ijkl}^{\downarrow \downarrow} &=& \langle \Psi | \hat{a}^{\dagger}_{k\beta}\, \hat{a}^{\dagger}_{l\beta} \hat{a}_{j\beta}\, \hat{a}_{i\beta} | \Psi \rangle \\ \Gamma_{ijkl}^{\uparrow \downarrow} &=& \langle \Psi | \hat{a}^{\dagger}_{k\alpha}\, \hat{a}^{\dagger}_{l\beta} \hat{a}_{j\beta}\, \hat{a}_{i\alpha} | \Psi \rangle \\ \Gamma_{ijkl}^{\downarrow \uparrow} &=& \langle \Psi | \hat{a}^{\dagger}_{k\beta}\, \hat{a}^{\dagger}_{l\alpha} \hat{a}_{j\alpha}\, \hat{a}_{i\beta} | \Psi \rangle \\ \end{eqnarray*}

and the spin-summed one-body density matrix is \[ \Gamma_{ijkl} = \Gamma_{ijkl}^{\uparrow \uparrow} + \Gamma_{ijkl}^{\downarrow \downarrow} + \Gamma_{ijkl}^{\uparrow \downarrow} + \Gamma_{ijkl}^{\downarrow \uparrow} \]

The total energy can be computed as: \[ E = E_{\text{NN}} + \sum_{ij} \gamma_{ij} \langle j|h|i \rangle + \frac{1}{2} \sum_{ijlk} \Gamma_{ijkl} \langle k l | i j \rangle \]

Variable Type Dimensions Description
1e float (mo.num, mo.num) One body density matrix
1e_up float (mo.num, mo.num) ↑-spin component of the one body density matrix
1e_dn float (mo.num, mo.num) ↓-spin component of the one body density matrix
2e float sparse (mo.num, mo.num, mo.num, mo.num) Two-body reduced density matrix (spin trace)
2e_upup float sparse (mo.num, mo.num, mo.num, mo.num) ↑↑ component of the two-body reduced density matrix
2e_dndn float sparse (mo.num, mo.num, mo.num, mo.num) ↓↓ component of the two-body reduced density matrix
2e_updn float sparse (mo.num, mo.num, mo.num, mo.num) ↑↓ component of the two-body reduced density matrix
2e_dnup float sparse (mo.num, mo.num, mo.num, mo.num) ↓↑ component of the two-body reduced density matrix

12. Cell (cell group)

Variable Type Dimensions Description
a float (3) First unit cell vector
b float (3) Second unit cell vector
c float (3) Third unit cell vector

13. Periodic boundary calculations (pbc group)

Variable Type Dimensions Description
periodic int   1: true or 0: false
k_point float (3) k-point sampling

14. Quantum Monte Carlo data (qmc group)

In quantum Monte Carlo calculations, the wave function is evaluated at points of the 3N-dimensional space. Some algorithms require multiple independent walkers, so it is possible to store multiple coordinates, as well as some quantities evaluated at those points.

By convention, the electron coordinates contain first all the electrons of $↑$-spin and then all the $↓$-spin.

Variable Type Dimensions Description
num dim   Number of 3N-dimensional points
point float (3, electron.num, qmc.num) 3N-dimensional points
psi float (qmc.num) Wave function evaluated at the points
e_loc float (qmc.num) Local energy evaluated at the points

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/templator_hdf5.html0000664000175100017510000033660514315263765014541 00000000000000 HDF5 back end

HDF5 back end

1. Template for HDF5 definitions

#define $GROUP$_GROUP_NAME          "$group$"
#define $GROUP_NUM$_NAME            "$group_num$"
#define $GROUP_DSET$_NAME           "$group_dset$"
#define $GROUP_STR$_NAME            "$group_str$"

2. Template for HDF5 structures

Polymorphism of the trexio_t type is handled by ensuring that the corresponding types for all back ends can be safely casted to trexio_t. This is done by making the back-end structs start with trexio_t parent attribute:

typedef struct trexio_hdf5_s {
  trexio_t     parent ;
  hid_t        file_id;
  hid_t        $group$_group;
} trexio_hdf5_t;

3. Template for HDF5 init/deinit

trexio_exit_code
trexio_hdf5_flush(trexio_t* const file)
{

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  herr_t rc = H5Fflush(f->file_id, H5F_SCOPE_GLOBAL);
  if (rc < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_inquire(const char* file_name)
{
  /* H5Fis_hdf5 determines whether file is in HDF5 format */
  htri_t rc = H5Fis_hdf5(file_name);
  if (rc > 0 ) {
    return TREXIO_SUCCESS;    //exists and HDF5
  } else if (rc == 0) {
    return TREXIO_FILE_ERROR; //exists but not HDF5
  } else {
    return TREXIO_FAILURE;    //does not exist or function fails
  }
}
trexio_exit_code
trexio_hdf5_init (trexio_t* const file)
{

  trexio_hdf5_t* const f = (trexio_hdf5_t*) file;

  /* If file doesn't exist, create it */
  int f_exists = 0;
  struct stat st;

  if (stat(file->file_name, &st) == 0) f_exists = 1;

  if (f_exists == 1) {

    switch (file->mode) {
    case 'r':
      // reading the existing file -> open as RDONLY
      f->file_id = H5Fopen(file->file_name, H5F_ACC_RDONLY, H5P_DEFAULT);
      break;
    case 'u':
    case 'w':
      // writing the existing file -> open as RDWRITE
      f->file_id = H5Fopen(file->file_name, H5F_ACC_RDWR, H5P_DEFAULT);
      break;
    }

  } else {

    switch (file->mode) {
    case 'r':
      // reading non-existing file -> error
      return TREXIO_FAILURE;
    case 'u':
    case 'w':
      // writing non-existing file -> create it
      f->file_id = H5Fcreate(file->file_name, H5F_ACC_EXCL, H5P_DEFAULT, H5P_DEFAULT);
      break;
    }

  }

  /* Create or open groups in the hdf5 file assuming that they exist if file exists */
  switch (file->mode) {
    case 'r':
      if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) > 0) f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
      if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) == 0) f->$group$_group = (hid_t) 0;
      break;
    case 'u':
    case 'w':
      if (f_exists == 1) {
        if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) >  0) f->$group$_group = H5Gopen(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
        if (H5Lexists(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT) == 0) f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
      } else {
        f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
      }
      break;
  }
  if (f->$group$_group < (hid_t) 0) return TREXIO_INVALID_ID;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_deinit (trexio_t* const file)
{

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  if (f->$group$_group != (hid_t) 0) H5Gclose(f->$group$_group);
  f->$group$_group = 0;

  H5Fclose(f->file_id);
  f->file_id = 0;

  return TREXIO_SUCCESS;

}

4. Template for HDF5 has a group

trexio_exit_code
trexio_hdf5_has_$group$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  struct H5G_info_t group_info;

  /* H5Gget_info return info about the HDF5 group as a group_info struct */
  herr_t status = H5Gget_info(f->$group$_group, &group_info);
  if (status < 0) return TREXIO_FAILURE;

  /* If nlinks==0 --> the group is empty, i.e. non-existent */
  if (group_info.nlinks == (hsize_t) 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_SUCCESS;
  }

}

5. Template for HDF5 has/read/write a numerical attribute

trexio_exit_code
trexio_hdf5_read_$group_num$ (trexio_t* const file, $group_num_dtype_double$* const num)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (num  == NULL) return TREXIO_INVALID_ARG_2;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
  /* Quit if the dimensioning attribute is missing in the file */
  if (H5Aexists(f->$group$_group, $GROUP_NUM$_NAME) == 0) return TREXIO_FAILURE;

  /* Read the $group_num$ attribute of $group$ group */
  const hid_t num_id = H5Aopen(f->$group$_group, $GROUP_NUM$_NAME, H5P_DEFAULT);
  if (num_id <= 0) return TREXIO_INVALID_ID;

  const herr_t status = H5Aread(num_id, H5T_$GROUP_NUM_H5_DTYPE$, num);

  H5Aclose(num_id);

  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_hdf5_write_$group_num$ (trexio_t* const file, const $group_num_dtype_double$ num)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* const f = (trexio_hdf5_t*) file;

  /* Delete the attribute if it exists and if the file is open in UNSAFE mode */
  if (trexio_hdf5_has_$group_num$(file) == TREXIO_SUCCESS && file->mode == 'u') {
    herr_t status_del = H5Adelete(f->$group$_group, $GROUP_NUM$_NAME);
    if (status_del < 0) return TREXIO_FAILURE;
  }

  /* Setup the dataspace */
  const hid_t dtype_id = H5Tcopy(H5T_$GROUP_NUM_H5_DTYPE$);
  if (dtype_id <= 0) return TREXIO_INVALID_ID;

  const hid_t dspace_id = H5Screate(H5S_SCALAR);
  if (dspace_id <= 0) {
    H5Tclose(dtype_id);
    return TREXIO_INVALID_ID;
  }

  const hid_t num_id = H5Acreate(f->$group$_group,
                                 $GROUP_NUM$_NAME,
                                 dtype_id, dspace_id,
                                 H5P_DEFAULT, H5P_DEFAULT);
  if (num_id <= 0) {
    H5Sclose(dspace_id);
    H5Tclose(dtype_id);
    return TREXIO_INVALID_ID;
  }

  const herr_t status = H5Awrite(num_id, dtype_id, &num);

  H5Sclose(dspace_id);
  H5Aclose(num_id);
  H5Tclose(dtype_id);
  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_has_$group_num$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
  if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  htri_t status = H5Aexists(f->$group$_group, $GROUP_NUM$_NAME);
  /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */
  if (status > 0){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }

}

6. Template for HDF5 has/read/write a dataset of numerical data

trexio_exit_code
trexio_hdf5_read_$group_dset$ (trexio_t* const file, $group_dset_dtype$* const $group_dset$, const uint32_t rank, const uint64_t* dims)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  // open the dataset to get its dimensions
  hid_t dset_id = H5Dopen(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  // allocate space for the dimensions to be read
  hsize_t* ddims = CALLOC( (int) rank, hsize_t);
  if (ddims == NULL) return TREXIO_FAILURE;

  // get the dataspace of the dataset
  hid_t dspace_id = H5Dget_space(dset_id);
  // get the rank and dimensions of the dataset
  int rrank = H5Sget_simple_extent_dims(dspace_id, ddims, NULL);
  // check that dimensions are consistent
  if (rrank != (int) rank) {
    FREE(ddims);
    H5Sclose(dspace_id);
    H5Dclose(dset_id);
    return TREXIO_INVALID_ARG_3;
  }

  for (uint32_t i=0; i<rank; ++i){
    if (ddims[i] != dims[i]) {
      FREE(ddims);
      H5Sclose(dspace_id);
      H5Dclose(dset_id);
      return TREXIO_INVALID_ARG_4;
    }
  }

  FREE(ddims);
  H5Sclose(dspace_id);
  H5Dclose(dset_id);

  /* High-level H5LT API. No need to deal with dataspaces and datatypes */
  herr_t status = H5LTread_dataset(f->$group$_group,
                                   $GROUP_DSET$_NAME,
                                   H5T_$GROUP_DSET_H5_DTYPE$,
                                   $group_dset$);
  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_write_$group_dset$ (trexio_t* const file, const $group_dset_dtype$* $group_dset$, const uint32_t rank, const uint64_t* dims)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  /*
     Try to delete an existing dataset by unlinking it from the group (UNSAFE mode).
     NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it,
     thus reducing the size of the HDF5 file. In practic, this is not always the case.

     Consider using HDF5-native h5repack utility after deleting/overwriting big datasets.
  */
  if (H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) == 1 && file->mode == 'u') {
    herr_t status_del = H5Ldelete(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
    if (status_del < 0) return TREXIO_FAILURE;
  }

  hid_t dspace_id = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL);
  if (dspace_id <= 0) return TREXIO_INVALID_ID;

  hid_t dset_id = H5Dcreate (f->$group$_group,
                             $GROUP_DSET$_NAME,
                             H5T_$GROUP_DSET_H5_DTYPE$,
                             dspace_id,
                             H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
  if (dset_id <= 0) {
    H5Sclose(dspace_id);
    return TREXIO_INVALID_ID;
  }

  herr_t status = H5Dwrite(dset_id,
                           H5T_$GROUP_DSET_H5_DTYPE$,
                           H5S_ALL,
                           dspace_id,
                           H5P_DEFAULT,
                           $group_dset$);
  H5Dclose(dset_id);
  H5Sclose(dspace_id);
  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_hdf5_has_$group_dset$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
  if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  herr_t status = H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME);
  /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
  if (status == 1){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }

}

7. Template for HDF5 has/read/write a dataset of sparse data

Sparse data is stored using extensible datasets of HDF5. Extensibility is required due to the fact that the sparse data will be written in chunks of user-defined size.

trexio_exit_code
trexio_hdf5_write_$group_dset$ (trexio_t* const file,
                                const int64_t offset_file,
                                const int64_t size,
                                const int64_t size_max,
                                const int32_t* index_sparse,
                                const double* value_sparse)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  hid_t index_dtype;
  void* index_p = NULL;
  uint64_t size_ranked = (uint64_t) size * $group_dset_rank$;
  /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */
  if (size_max < UINT8_MAX) {
    uint8_t* index = CALLOC(size_ranked, uint8_t);
    if (index == NULL) return TREXIO_ALLOCATION_FAILED;
    for (uint64_t i=0; i<size_ranked; ++i){
      index[i] = (uint8_t) index_sparse[i];
    }
    index_p = index;
    index_dtype = H5T_NATIVE_UINT8;
  } else if (size_max < UINT16_MAX) {
    uint16_t* index = CALLOC(size_ranked, uint16_t);
    if (index == NULL) return TREXIO_ALLOCATION_FAILED;
    for (uint64_t i=0; i<size_ranked; ++i){
      index[i] = (uint16_t) index_sparse[i];
    }
    index_p = index;
    index_dtype = H5T_NATIVE_UINT16;
  } else {
    index_p = (int32_t*) index_sparse;
    index_dtype = H5T_NATIVE_INT32;
  }

  /* Store float values in double precision */
  hid_t value_dtype = H5T_NATIVE_DOUBLE;
  /* Arrays of chunk dims that will be used for chunking the dataset */
  const hsize_t chunk_i_dims[1] = {size_ranked};
  const hsize_t chunk_v_dims[1] = {size};

  /* Indices and values are stored as 2 independent datasets in the HDF5 file */
  char dset_index_name[256];
  char dset_value_name[256];
  /* Build the names of the datasets */
  strncpy(dset_index_name, $GROUP_DSET$_NAME "_indices", 256);
  strncpy(dset_value_name, $GROUP_DSET$_NAME "_values", 256);

  trexio_exit_code rc_write = TREXIO_FAILURE;
  /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */
  if ( H5LTfind_dataset(f->$group$_group, dset_index_name) != 1 ) {
  /* If the file does not exist -> create it and write */

  /* Create chunked dataset with index_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_index_name, index_dtype, chunk_i_dims, index_p);
    if (index_p != index_sparse) FREE(index_p);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  /* Create chunked dataset with value_dtype datatype and write values into it */
    rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_value_name, value_dtype, chunk_v_dims, value_sparse);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  } else {
  /* If the file exists -> open it and write */
    hsize_t offset_i[1] = {(hsize_t) offset_file * $group_dset_rank$};
    hsize_t offset_v[1] = {(hsize_t) offset_file};

  /* Create chunked dataset with index_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_index_name, index_dtype, chunk_i_dims, offset_i, index_p);
    if (index_p != index_sparse) FREE(index_p);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  /* Create chunked dataset with value_dtype datatype and write values into it */
    rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_value_name, value_dtype, chunk_v_dims, offset_v, value_sparse);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  }

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_read_$group_dset$ (trexio_t* const file,
                               const int64_t offset_file,
                               const int64_t size,
                               const int64_t size_max,
                               int64_t* const eof_read_size,
                               int32_t* const index_read,
                               double* const value_read)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  /* Indices and values are stored as 2 independent datasets in the HDF5 file */
  char dset_index_name[256];
  char dset_value_name[256];
  /* Build the names of the datasets */
  strncpy(dset_index_name, $GROUP_DSET$_NAME "_indices", 256);
  strncpy(dset_value_name, $GROUP_DSET$_NAME "_values", 256);

  hsize_t offset_i[1] = {(hsize_t) offset_file * $group_dset_rank$};
  hsize_t count_i[1] = {(hsize_t) size * $group_dset_rank$};

  hsize_t offset_v[1] = {(hsize_t) offset_file};
  hsize_t count_v[1] = {(hsize_t) size};

  int is_index = 1, is_value = 0;
  trexio_exit_code rc_read;

  // attempt to read indices
  rc_read = trexio_hdf5_open_read_dset_sparse(f->$group$_group, dset_index_name, $group_dset_rank$, offset_i, count_i, NULL, is_index, index_read);
  if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read;
  // attempt to read values
  // when EOF is encountered - the count_v[0] is modified and contains the number of elements being read
  rc_read = trexio_hdf5_open_read_dset_sparse(f->$group$_group, dset_value_name, 1, offset_v, count_v, eof_read_size, is_value, value_read);
  if (rc_read != TREXIO_SUCCESS && rc_read != TREXIO_END) return rc_read;

  return rc_read;
}
trexio_exit_code
trexio_hdf5_read_$group_dset$_size (trexio_t* const file, int64_t* const size_max)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (size_max == NULL) return TREXIO_INVALID_ARG_2;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  hid_t dset_id = H5Dopen(f->$group$_group, $GROUP_DSET$_NAME "_values", H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  hid_t fspace_id = H5Dget_space(dset_id);
  if (fspace_id < 0) {
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // allocate space for the dimensions to be read
  hsize_t ddims[1] = {0};

  // get the rank and dimensions of the dataset
  H5Sget_simple_extent_dims(fspace_id, ddims, NULL);

  H5Dclose(dset_id);
  H5Sclose(fspace_id);

  *size_max = (int64_t) ddims[0];

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_has_$group_dset$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
  if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  herr_t status = H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME "_values");
  /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
  if (status == 1){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }

}

8. Template for HDF5 has/read/write a dataset of strings

trexio_exit_code
trexio_hdf5_read_$group_dset$ (trexio_t* const file, char* const $group_dset$, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$  == NULL) return TREXIO_INVALID_ARG_2;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  herr_t status;

  // open the dataset to get its dimensions
  hid_t dset_id = H5Dopen(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  // allocate space for the dimensions to be read
  hsize_t* ddims = CALLOC( (int) rank, hsize_t);
  if (ddims == NULL) {
    H5Dclose(dset_id);
    return TREXIO_ALLOCATION_FAILED;
  }

  hid_t dspace = H5Dget_space(dset_id);
  if (dset_id <= 0) {
    FREE(ddims);
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // get the rank of the dataset in a file
  int rrank = H5Sget_simple_extent_dims(dspace, ddims, NULL);
  if (rrank != (int) rank) {
    FREE(ddims);
    H5Dclose(dset_id);
    H5Sclose(dspace);
    return TREXIO_INVALID_ARG_3;
  }

  for (int i=0; i<rrank; i++) {
    if (ddims[i] != dims[i]) {
      H5Dclose(dset_id);
      H5Sclose(dspace);
      FREE(ddims);
      return TREXIO_INVALID_ARG_4;
    }
  }
  FREE(ddims);

  hid_t memtype = H5Tcopy (H5T_C_S1);
  status = H5Tset_size(memtype, H5T_VARIABLE);
  if (status < 0 || memtype <= 0) {
    H5Dclose(dset_id);
    H5Sclose(dspace);
    return TREXIO_FAILURE;
  }

  char** rdata = CALLOC(dims[0], char*);
  if (rdata == NULL) {
    H5Dclose(dset_id);
    H5Sclose(dspace);
    H5Tclose(memtype);
    return TREXIO_ALLOCATION_FAILED;
  }

  status = H5Dread(dset_id, memtype, H5S_ALL, H5S_ALL, H5P_DEFAULT, rdata);
  if (status < 0) {
    FREE(rdata);
    H5Dclose(dset_id);
    H5Sclose(dspace);
    H5Tclose(memtype);
    return TREXIO_FAILURE;
  }

  // copy contents of temporary rdata buffer into the group_dset otherwise they are lost
  // after calling H5Treclaim or H5Dvlen_reclaim functions
  strcpy($group_dset$, "");
  for (uint64_t i=0; i<dims[0]; i++) {
    strncat($group_dset$, rdata[i], max_str_len);
    strcat($group_dset$, TREXIO_DELIM);
  }

  // H5Dvlen_reclaim is deprecated and replaced by H5Treclaim in HDF5 v.1.12.0
  #if (H5_VERS_MAJOR <= 1 && H5_VERS_MINOR < 12)
    status = H5Dvlen_reclaim(memtype, dspace, H5P_DEFAULT, rdata);
  #else
    status = H5Treclaim(memtype, dspace, H5P_DEFAULT, rdata);
  #endif

  if (status < 0) {
    FREE(rdata);
    H5Dclose(dset_id);
    H5Sclose(dspace);
    H5Tclose(memtype);
    return TREXIO_FAILURE;
  }

  FREE(rdata);
  H5Dclose(dset_id);
  H5Sclose(dspace);
  H5Tclose(memtype);

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_write_$group_dset$ (trexio_t* const file, const char** $group_dset$, const uint32_t rank, const uint64_t* dims)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$  == NULL) return TREXIO_INVALID_ARG_2;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  /*
     Try to delete an existing dataset by unlinking it from the group (UNSAFE mode).
     NOTE: In principle, HDF5 should see the deallocated (unused) file space and free it,
     thus reducing the size of the HDF5 file. In practic, this is not always the case.

     Consider using HDF5-provided h5repack utility after deleting/overwriting big datasets.
  */
  if (H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME) == 1 && file->mode == 'u') {
    herr_t status_del = H5Ldelete(f->$group$_group, $GROUP_DSET$_NAME, H5P_DEFAULT);
    if (status_del < 0) return TREXIO_FAILURE;
  }

  herr_t status;
  hid_t dset_id;

  /* we are going to write variable-length strings */
  hid_t memtype = H5Tcopy (H5T_C_S1);
  if (memtype <= 0) return TREXIO_INVALID_ID;

  status = H5Tset_size (memtype, H5T_VARIABLE);
  if (status < 0) return TREXIO_FAILURE;

  hid_t dspace = H5Screate_simple( (int) rank, (const hsize_t*) dims, NULL);
  if (dspace <= 0) return TREXIO_INVALID_ID;

  /* code to create dataset */
  hid_t filetype = H5Tcopy (H5T_FORTRAN_S1);
  if (filetype <= 0) return TREXIO_INVALID_ID;

  status = H5Tset_size (filetype, H5T_VARIABLE);
  if (status < 0) return TREXIO_FAILURE;

  dset_id = H5Dcreate (f->$group$_group, $GROUP_DSET$_NAME, filetype, dspace,
                       H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  status = H5Dwrite (dset_id, memtype,
                     H5S_ALL, H5S_ALL, H5P_DEFAULT,
                     $group_dset$);

  H5Dclose (dset_id);
  H5Sclose (dspace);
  H5Tclose (filetype);
  H5Tclose (memtype);

  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_hdf5_has_$group_dset$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
  if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  herr_t status = H5LTfind_dataset(f->$group$_group, $GROUP_DSET$_NAME);
  /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
  if (status == 1){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }

}

9. Template for HDF5 has/read/write a string attribute

trexio_exit_code
trexio_hdf5_read_$group_str$ (trexio_t* const file, char* const str, const uint32_t max_str_len)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (str  == NULL) return TREXIO_INVALID_ARG_2;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
  /* Quit if the string attribute is missing in the file */
  if (H5Aexists(f->$group$_group, $GROUP_STR$_NAME) == 0) return TREXIO_HAS_NOT;

  /* Read the $group_str$ attribute of $group$ group */
  const hid_t str_id = H5Aopen(f->$group$_group, $GROUP_STR$_NAME, H5P_DEFAULT);
  if (str_id <= 0) return TREXIO_INVALID_ID;

  const hid_t ftype_id = H5Aget_type(str_id);
  if (ftype_id <= 0) return TREXIO_INVALID_ID;
  uint64_t sdim = H5Tget_size(ftype_id);
  sdim++;                         /* Make room for null terminator */

  const hid_t mem_id = H5Tcopy(H5T_C_S1);
  if (mem_id <= 0) return TREXIO_INVALID_ID;

  herr_t status;
  status = (max_str_len+1) > sdim ? H5Tset_size(mem_id, sdim) : H5Tset_size(mem_id, max_str_len+1) ;
  if (status < 0) return TREXIO_FAILURE;

  status = H5Aread(str_id, mem_id, str);
  if (status < 0) return TREXIO_FAILURE;

  H5Aclose(str_id);
  H5Tclose(mem_id);
  H5Tclose(ftype_id);

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_hdf5_write_$group_str$ (trexio_t* const file, const char* str)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (str  == NULL) return TREXIO_INVALID_ARG_2;

  trexio_hdf5_t* const f = (trexio_hdf5_t*) file;

  /* Delete the attribute if it exists and if the file is open in UNSAFE mode */
  if (trexio_hdf5_has_$group_str$(file) == TREXIO_SUCCESS && file->mode == 'u') {
    herr_t status_del = H5Adelete(f->$group$_group, $GROUP_STR$_NAME);
    if (status_del < 0) return TREXIO_FAILURE;
  }

  /* Setup the datatype for variable length string */
  const hid_t dtype_id = H5Tcopy(H5T_C_S1);
  if (dtype_id <= 0) return TREXIO_INVALID_ID;

  size_t str_attr_len = strlen(str) + 1;

  herr_t status;
  status = H5Tset_size(dtype_id, str_attr_len);
  if (status < 0) return TREXIO_FAILURE;

  status = H5Tset_strpad(dtype_id, H5T_STR_NULLTERM);
  if (status < 0) return TREXIO_FAILURE;

  /* Setup the dataspace */
  const hid_t dspace_id = H5Screate(H5S_SCALAR);
  if (dspace_id <= 0) return TREXIO_INVALID_ID;

  /* Create the $group_str$ attribute of $group$ group */
  const hid_t str_id = H5Acreate(f->$group$_group,
                                 $GROUP_STR$_NAME,
                                 dtype_id, dspace_id,
                                 H5P_DEFAULT, H5P_DEFAULT);

  if (str_id <= 0) {
    H5Sclose(dspace_id);
    H5Tclose(dtype_id);
    return TREXIO_INVALID_ID;
  }

  status = H5Awrite(str_id, dtype_id, str);

  H5Aclose(str_id);
  H5Sclose(dspace_id);
  H5Tclose(dtype_id);

  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_hdf5_has_$group_str$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
  if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  htri_t status = H5Aexists(f->$group$_group, $GROUP_STR$_NAME);
  /* H5Aexists returns positive value if attribute exists, 0 if does not, negative if error */
  if (status > 0){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }

}

10. Template for HDF5 delete a group (UNSAFE mode)

Note: in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected and the associated memory was not necessarily freed (see this StackOverflow discussion for example). Nevertheless, some space might remain occupied even after deleting the associated object in recent version. To take the best use of the deleted file space, we recommend to write the deleted group within the same session (i.e. before closing the TREXIO file).

In principle, one can use HDF5-provided h5repack binary, which copies all existing objects from one file into another. Thus, any corrupted/lost file space will remain in the first file. The use of h5repack is highly encouraged.

trexio_exit_code
trexio_hdf5_delete_$group$ (trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  // delete the link to the existing group: this should free the associated space
  H5Gclose(f->$group$_group);
  f->$group$_group = 0;
  herr_t status = H5Ldelete(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT);
  if (status < 0) return TREXIO_FAILURE;

  // re-create the group (with the new link ?)
  f->$group$_group = H5Gcreate(f->file_id, $GROUP$_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
  if (f->$group$_group <= 0L) return TREXIO_INVALID_ID;

  return TREXIO_SUCCESS;
}

11. Source code for the determinant part

Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled. Chunks are used to read/write the data to prevent memory overflow. Chunks have a given int64_t dims[0]*dims[1]. Size specifies the number of data items (e.g. determinants) to process.

trexio_exit_code trexio_hdf5_read_determinant_list(trexio_t* const file,
                                                   const int64_t offset_file,
                                                   const uint32_t rank,
                                                   const uint64_t* dims,
                                                   int64_t* const eof_read_size,
                                                   int64_t* const list)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
  if (list == NULL) return TREXIO_INVALID_ARG_6;

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  char dset_det_name[256] = "determinant_list";

  hsize_t offset[1] = {(hsize_t) offset_file * dims[1]};
  hsize_t count[1]  = {(hsize_t) dims[0] * dims[1]};

  /* Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END)
     0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/
  return trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_det_name, (uint32_t) dims[1], offset, count, eof_read_size, 0, list);
}

trexio_exit_code trexio_hdf5_read_determinant_coefficient(trexio_t* const file,
                                                   const int64_t offset_file,
                                                   const uint32_t rank,
                                                   const uint64_t* dims,
                                                   int64_t* const eof_read_size,
                                                   double* const coeff)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
  if (coeff == NULL) return TREXIO_INVALID_ARG_6;

  char dset_coeff_name[128];
  memset(dset_coeff_name, 0, sizeof(dset_coeff_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state);
  } else {
    strncpy(dset_coeff_name, "determinant_coefficient", 24);
  }

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  hsize_t offset[1] = {(hsize_t) offset_file};
  hsize_t count[1]  = {(hsize_t) dims[0]};

  /* Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END)
     0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/
  return trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_coeff_name, 1, offset, count, eof_read_size, 0, coeff);
}
trexio_exit_code trexio_hdf5_write_determinant_list(trexio_t* const file,
                                                    const int64_t offset_file,
                                                    const uint32_t rank,
                                                    const uint64_t* dims,
                                                    const int64_t* list)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (list == NULL) return TREXIO_INVALID_ARG_5;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  hid_t det_dtype = H5T_NATIVE_INT64;
  uint64_t size_ranked = dims[1]*dims[0];

  /* Arrays of chunk dims that will be used for chunking the dataset */
  const hsize_t chunk_dims[1] = {size_ranked};

  /* Indices and values are stored as 2 independent datasets in the HDF5 file */
  char dset_det_name[256] = "determinant_list";

  trexio_exit_code rc_write = TREXIO_FAILURE;
  /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */
  if ( H5LTfind_dataset(f->determinant_group, dset_det_name) != 1 ) {
  /* If the file does not exist -> create it and write */

  /* Create chunked dataset with det_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_det_name, det_dtype, chunk_dims, list);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  } else {
  /* If the file exists -> open it and write */
    hsize_t offset_data[1] = {(hsize_t) offset_file * dims[1]};

  /* Create chunked dataset with det_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_det_name, det_dtype, chunk_dims, offset_data, list);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  }

  return TREXIO_SUCCESS;
}

trexio_exit_code trexio_hdf5_write_determinant_coefficient(trexio_t* const file,
                                                    const int64_t offset_file,
                                                    const uint32_t rank,
                                                    const uint64_t* dims,
                                                    const double* coeff)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (coeff == NULL) return TREXIO_INVALID_ARG_5;

  char dset_coeff_name[128];
  memset(dset_coeff_name, 0, sizeof(dset_coeff_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state);
  } else {
    strncpy(dset_coeff_name, "determinant_coefficient", 24);
  }

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;

  hid_t det_dtype = H5T_NATIVE_DOUBLE;

  /* Arrays of chunk dims that will be used for chunking the dataset */
  const hsize_t chunk_dims[1] = {(hsize_t) dims[0]};

  trexio_exit_code rc_write = TREXIO_FAILURE;
  /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */
  if ( H5LTfind_dataset(f->determinant_group, dset_coeff_name) != 1 ) {
  /* If the file does not exist -> create it and write */

  /* Create chunked dataset with det_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, coeff);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  } else {
  /* If the file exists -> open it and write */
    hsize_t offset_data[1] = {(hsize_t) offset_file};

  /* Create chunked dataset with det_dtype datatype and write indices into it */
    rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_coeff_name, det_dtype, chunk_dims, offset_data, coeff);
    if (rc_write != TREXIO_SUCCESS) return rc_write;

  }

  return TREXIO_SUCCESS;
}

trexio_exit_code
trexio_hdf5_read_determinant_coefficient_size (trexio_t* const file, int64_t* const size_max)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (size_max == NULL) return TREXIO_INVALID_ARG_2;

  char dset_coeff_name[128];
  memset(dset_coeff_name, 0, sizeof(dset_coeff_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state);
  } else {
    strncpy(dset_coeff_name, "determinant_coefficient", 24);
  }

  const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;

  hid_t dset_id = H5Dopen(f->determinant_group, dset_coeff_name, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  hid_t fspace_id = H5Dget_space(dset_id);
  if (fspace_id < 0) {
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // allocate space for the dimensions to be read
  hsize_t ddims[1] = {0};

  // get the rank and dimensions of the dataset
  H5Sget_simple_extent_dims(fspace_id, ddims, NULL);

  H5Dclose(dset_id);
  H5Sclose(fspace_id);

  *size_max = (int64_t) ddims[0];

  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_hdf5_has_determinant_list(trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
  if (f->determinant_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  herr_t status = H5LTfind_dataset(f->determinant_group, "determinant_list");
  /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
  if (status == 1){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }
}

trexio_exit_code trexio_hdf5_has_determinant_coefficient(trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
  if (f->determinant_group == (hsize_t) 0) return TREXIO_HAS_NOT;

  char dset_coeff_name[128];
  memset(dset_coeff_name, 0, sizeof(dset_coeff_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(dset_coeff_name, "determinant_coefficient_state_%" PRId32, trexio_state);
  } else {
    strncpy(dset_coeff_name, "determinant_coefficient", 24);
  }

  herr_t status = H5LTfind_dataset(f->determinant_group, dset_coeff_name);
  /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
  if (status == 1){
    return TREXIO_SUCCESS;
  } else if (status == 0) {
    return TREXIO_HAS_NOT;
  } else {
    return TREXIO_FAILURE;
  }
}

12. Helper functions

trexio_exit_code
trexio_hdf5_create_write_dset_sparse (const hid_t group_id,
                                      const char* dset_name,
                                      const hid_t dtype_id,
                                      const hsize_t* chunk_dims,
                                      const void* data_sparse)
{
  const int h5_rank = 1;
  const hsize_t maxdims[1] = {H5S_UNLIMITED};

  hid_t dspace = H5Screate_simple(h5_rank, chunk_dims, maxdims);
  if (dspace < 0) return TREXIO_INVALID_ID;

  hid_t prop = H5Pcreate(H5P_DATASET_CREATE);
  if (prop < 0) {
    H5Sclose(dspace);
    return TREXIO_INVALID_ID;
  }

  herr_t status = H5Pset_chunk(prop, h5_rank, chunk_dims);
  if (status < 0) {
    H5Sclose(dspace);
    H5Pclose(prop);
    return TREXIO_INVALID_ID;
  }

  hid_t dset_id = H5Dcreate(group_id,
                            dset_name,
                            dtype_id,
                            dspace,
                            H5P_DEFAULT,
                            prop,
                            H5P_DEFAULT);
  if (dset_id < 0) {
    H5Sclose(dspace);
    H5Pclose(prop);
    return TREXIO_INVALID_ID;
  }

  status = H5Dwrite(dset_id,
                    dtype_id,
                    H5S_ALL, H5S_ALL, H5P_DEFAULT,
                    data_sparse);
  H5Sclose(dspace);
  H5Pclose(prop);
  H5Dclose(dset_id);
  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}


trexio_exit_code
trexio_hdf5_open_write_dset_sparse (const hid_t group_id,
                                    const char* dset_name,
                                    const hid_t dtype_id,
                                    const hsize_t* chunk_dims,
                                    const hsize_t* offset_file,
                                    const void* data_sparse)
{
  const int h5_rank = 1;

  hid_t dset_id = H5Dopen(group_id, dset_name, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  hid_t fspace = H5Dget_space(dset_id);
  if (fspace < 0) {
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // allocate space for the dimensions to be read
  hsize_t ddims[1] = {0};

  // get the rank and dimensions of the dataset
  int rrank = H5Sget_simple_extent_dims(fspace, ddims, NULL);
  if (rrank != h5_rank) {
    H5Sclose(fspace);
    H5Dclose(dset_id);
    return TREXIO_FAILURE;
  }

  ddims[0] += chunk_dims[0];

  // extend the dset size
  herr_t status  = H5Dset_extent(dset_id, ddims);
  if (status < 0) {
    H5Sclose(fspace);
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // close and reopen the file dataspace to take into account the extension
  H5Sclose(fspace);
  fspace = H5Dget_space(dset_id);
  if (fspace < 0) {
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // select hyperslab to be written using chunk_dims and offset values
  status = H5Sselect_hyperslab(fspace, H5S_SELECT_SET, offset_file, NULL, chunk_dims, NULL);
  if (status < 0) {
    H5Sclose(fspace);
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  // create memory dataspace to write from
  hid_t dspace = H5Screate_simple(h5_rank, chunk_dims, NULL);
  if (dspace < 0) {
    H5Sclose(fspace);
    H5Sclose(dspace);
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  status = H5Dwrite(dset_id,
                    dtype_id,
                    dspace, fspace, H5P_DEFAULT,
                    data_sparse);
  H5Dclose(dset_id);
  H5Sclose(dspace);
  H5Sclose(fspace);
  if (status < 0) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;
}


trexio_exit_code
trexio_hdf5_open_read_dset_sparse (const hid_t group_id,
                                   const char* dset_name,
                                   const uint32_t dset_rank,
                                   const hsize_t* offset_file,
                                   hsize_t* const size_read,
                                   int64_t* const eof_read_size,
                                   const int is_index,
                                   void* const data_sparse
                                   )
{
  const int h5_rank = 1;
  if (dset_rank == 0) return TREXIO_INVALID_ARG_3;

  // get the dataset handle
  hid_t dset_id = H5Dopen(group_id, dset_name, H5P_DEFAULT);
  if (dset_id <= 0) return TREXIO_INVALID_ID;

  // get the dataspace of the dataset
  hid_t fspace_id = H5Dget_space(dset_id);
  if (fspace_id < 0) {
    H5Dclose(dset_id);
    return TREXIO_INVALID_ID;
  }

  /* get dims of the dset stored in the file to check whether reading with user-provided chunk size
     will reach end of the dataset (i.e. EOF in TEXT back end)
   */
  hsize_t ddims[1] = {0};
  int rrank = H5Sget_simple_extent_dims(fspace_id, ddims, NULL);
  if (rrank != h5_rank) {
    H5Sclose(fspace_id);
    H5Dclose(dset_id);
    return TREXIO_FAILURE;
  }

  hsize_t max_offset = offset_file[0] + size_read[0];

  int is_EOF = 0;
  // if max_offset exceed current dim of the dset => EOF
  if (max_offset > ddims[0]) {
    is_EOF = 1;
    // lower the value of count to reduce the number of elements which will be read
    size_read[0] -= (max_offset - ddims[0]);
    // modified the value of eof_read_size passed by address
    if (eof_read_size != NULL) *eof_read_size = size_read[0]/dset_rank;
  }

  // special case when reading int indices
  uint64_t size_ranked = (uint64_t) size_read[0];
  void* index_p = NULL;
  // read the datatype from the dataset and compare with the pre-defined values
  hid_t dtype = H5Dget_type(dset_id);
  if (is_index == 1) {
    if (H5Tequal(dtype, H5T_NATIVE_UINT8) > 0) {
      uint8_t* index = CALLOC(size_ranked, uint8_t);
      if (index == NULL) return TREXIO_ALLOCATION_FAILED;
      index_p = index;
    } else if (H5Tequal(dtype, H5T_NATIVE_UINT16) > 0) {
      uint16_t* index = CALLOC(size_ranked, uint16_t);
      if (index == NULL) return TREXIO_ALLOCATION_FAILED;
      index_p = index;
    } else {
      index_p = data_sparse;
    }
  }

  herr_t status = H5Sselect_hyperslab(fspace_id, H5S_SELECT_SET, offset_file, NULL, size_read, NULL);
  if (status < 0) {
    H5Sclose(fspace_id);
    H5Dclose(dset_id);
    if (index_p != data_sparse) FREE(index_p);
    return TREXIO_INVALID_ID;
  }

  hid_t memspace_id = H5Screate_simple(h5_rank, size_read, NULL);
  if (memspace_id < 0) {
    H5Sclose(fspace_id);
    H5Dclose(dset_id);
    if (index_p != data_sparse) FREE(index_p);
    return TREXIO_INVALID_ID;
  }

  if (is_index == 1) {
    status = H5Dread(dset_id,
                     dtype,
                     memspace_id, fspace_id, H5P_DEFAULT,
                     index_p);
  } else {
    status = H5Dread(dset_id,
                     dtype,
                     memspace_id, fspace_id, H5P_DEFAULT,
                     data_sparse);
  }

  H5Sclose(fspace_id);
  H5Sclose(memspace_id);
  H5Dclose(dset_id);
  if (status < 0) {
    if (index_p != data_sparse) FREE(index_p);
    return TREXIO_FAILURE;
  }

  if (is_index == 1) {
    if (H5Tequal(dtype, H5T_NATIVE_UINT8) > 0) {
      uint8_t* index = (uint8_t*) index_p;
      for (uint64_t i=0; i<size_ranked; ++i){
        ((int32_t*)data_sparse)[i] = (int32_t) index[i];
      }
      FREE(index_p);
    } else if (H5Tequal(dtype, H5T_NATIVE_UINT16) > 0) {
      uint16_t* index = (uint16_t*) index_p;
      for (uint64_t i=0; i<size_ranked; ++i){
        ((int32_t*)data_sparse)[i] = (int32_t) index[i];
      }
      FREE(index_p);
    }
  }

  if (is_EOF == 1) return TREXIO_END;

  return TREXIO_SUCCESS;
}

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/templator_text.html0000664000175100017510000036711214315263767014676 00000000000000 TEXT back end

TEXT back end

The "file" produced by the text back end is a directory with one file per group.

When the file is open, it is locked by the current process. No other process can read/write the same file. This guarantees that the representation in memory is consistent with the file and avoid re-reading the file before writing. To lock the file, we lock the .lock file which is present in the directory.

The file is written when closed, or when the flush function is called.

1. Template for group-related structures in text back end

typedef struct $group$_s {
  $group_num_dtype_double$ $group_num$;
  $group_dset_dtype$*  $group_dset$;
  uint64_t dims_$group_dset$[16];
  uint64_t len_$group_str$;
  uint32_t rank_$group_dset$;
  uint32_t to_flush;
  bool $group_num$_isSet;
  char*    $group_str$;
  char     file_name[TREXIO_MAX_FILENAME_LENGTH];
} $group$_t;

2. Template for general structure in text back end

Polymorphism of the trexio_t type is handled by ensuring that the corresponding types for all back ends can be safely casted to trexio_t. This is done by making the back-end structs start with trexio_t parent attribute:

typedef struct trexio_text_s {
  trexio_t   parent ;
  $group$_t* $group$;
  int        lock_file;
} trexio_text_t;

3. Initialize function (constant part)

bool
trexio_text_file_exists (const char* file_name)
{
  /* Check if the file with "file_name" exists */
  struct stat st;

  int rc = stat(file_name, &st);

  bool file_exists = rc == 0;

  return file_exists;
}
trexio_exit_code
trexio_text_inquire (const char* file_name)
{
  /* Check if the file with "file_name" exists and that it is a directory */
  struct stat st;

  int rc = stat(file_name, &st);

  bool file_exists = rc == 0;

  if (file_exists) {

    bool is_a_directory = false;
#ifdef S_IFDIR
    is_a_directory = st.st_mode & S_IFDIR;
#elif S_ISDIR
    is_a_directory = S_ISDIR(s.st_mode);
#else
    printf("Some important macros are missing for directory handling.\n");
    return TREXIO_FAILURE;
#endif
    if (!is_a_directory) return TREXIO_FILE_ERROR;

    return TREXIO_SUCCESS;
  } else {
    return TREXIO_FAILURE;
  }
}
trexio_exit_code
trexio_text_init (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_text_t* const f = (trexio_text_t*) file;

  /* Put all pointers to NULL but leave parent untouched */
  memset(&(f->parent)+1,0,sizeof(trexio_text_t)-sizeof(trexio_t));

  /* Check if directory exists */
  trexio_exit_code rc;
  rc = trexio_text_inquire(file->file_name);
  /* TREXIO file exists but is not  a directory */
  if (rc == TREXIO_FILE_ERROR) return rc;
  /* If directory does not exist - create it in write mode */
  if (rc == TREXIO_FAILURE) {

    if (file->mode == 'r') return TREXIO_READONLY;

    int rc_dir = mkdir(file->file_name, 0777);
    if (rc_dir != 0) return TREXIO_ERRNO;

  }

  /* Create the lock file in the directory */
  const char* lock_file_name = "/.lock";

  char file_name[TREXIO_MAX_FILENAME_LENGTH];

  strncpy (file_name, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  strncat (file_name, lock_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(lock_file_name));

  if (file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') {
    return TREXIO_LOCK_ERROR;
  }

  f->lock_file = open(file_name,O_WRONLY|O_CREAT|O_TRUNC, 0644);

  if (f->lock_file <= 0) {
    if (file->mode != 'r') {
      return TREXIO_ERRNO;
    } else {
      if (errno == EACCES) {
        /* The directory is read-only and the lock file can't be written.
          Create a dummy temporary file for dummy locking.
        */
        char dirname[TREXIO_MAX_FILENAME_LENGTH] = "/tmp/trexio.XXXXXX";
        if (mkdtemp(dirname) == NULL) return TREXIO_ERRNO;
        strncpy (file_name, dirname, TREXIO_MAX_FILENAME_LENGTH);
        strncat (file_name, lock_file_name, TREXIO_MAX_FILENAME_LENGTH-strlen(lock_file_name));
        f->lock_file = open(file_name,O_WRONLY|O_CREAT|O_TRUNC, 0644);
        remove(file_name);
        rmdir(dirname);
      } else {
        return TREXIO_ERRNO;
      }
    }
  }

  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_text_lock(trexio_t* const file) {
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_text_t* const f = (trexio_text_t*) file;

  struct flock fl;

  fl.l_type   = F_WRLCK;
  fl.l_whence = SEEK_SET;
  fl.l_start  = 0;
  fl.l_len    = 0;
  fl.l_pid    = getpid();

  int rc = fcntl(f->lock_file, F_SETLKW, &fl);
  if (rc == -1) return TREXIO_FAILURE;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_unlock (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  trexio_text_t* const f = (trexio_text_t*) file;

  struct flock fl;

  fl.l_type   = F_UNLCK;
  fl.l_whence = SEEK_SET;
  fl.l_start  = 0;
  fl.l_len    = 0;
  fl.l_pid    = getpid();
  fcntl(f->lock_file, F_SETLK, &fl);

  close(f->lock_file);
  return TREXIO_SUCCESS;

}

4. Deinitialize function (templated part)

trexio_exit_code
trexio_text_deinit (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  trexio_exit_code rc;

  /* Error handling for this call is added by the generator */
  rc = trexio_text_free_$group$( (trexio_text_t*) file);

  return TREXIO_SUCCESS;

}

5. Flush function (templated part)

trexio_exit_code
trexio_text_flush (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  trexio_exit_code rc;
  trexio_text_t* f = (trexio_text_t*) file;

  /* Error handling for this call is added by the generator */
  rc = trexio_text_flush_$group$(f);

  return TREXIO_SUCCESS;

}

6. Template for text read a group

$group$_t*
trexio_text_read_$group$ (trexio_text_t* const file)
{

  if (file == NULL) return NULL;

  /* If the data structure exists, return it */
  if (file->$group$ != NULL) {
    return file->$group$;
  }

  /* Allocate the data structure */
  $group$_t* $group$ = MALLOC($group$_t);
  if ($group$ == NULL) return NULL;

  memset($group$,0,sizeof($group$_t));

  /* Build the file name */
  const char* $group$_file_name = "/$group$.txt";

  strncpy ($group$->file_name, file->parent.file_name, TREXIO_MAX_FILENAME_LENGTH);
  strncat ($group$->file_name, $group$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group$_file_name));

  if ($group$->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') {
    FREE($group$);
    return NULL;
  }

  /* If the file exists, read it */
  FILE* f = fopen($group$->file_name,"r");
  if (f != NULL) {

    /* Find size of file to allocate the max size of the string buffer */
    fseek(f, 0L, SEEK_END);
    size_t sz = ftell(f);
    fseek(f, 0L, SEEK_SET);

    sz = (sz < 1024) ? (1024) : (sz);
    char* buffer = CALLOC(sz, char);
    if (buffer == NULL) {
      fclose(f);
      FREE($group$);
      return NULL;
    }

    int rc = 0;
    trexio_exit_code rc_free = TREXIO_FAILURE;

    /* workaround for the case of missing blocks in the file */
    // START REPEAT GROUP_DSET_ALL
    uint64_t size_$group_dset$ = 0;
    // END REPEAT GROUP_DSET_ALL

    while(fscanf(f, "%1023s", buffer) != EOF) {

      if (strcmp(buffer, "EXIT") == 0) {
        break;
      // START REPEAT GROUP_DSET_ALL
      } else if (strcmp(buffer, "rank_$group_dset$") == 0) {

        rc = fscanf(f, "%u", &($group$->rank_$group_dset$));
        if (rc != 1) {
          trexio_text_free_read_$group$(buffer, f, file, $group$);
          return NULL;
        }

        if ($group$->rank_$group_dset$ != 0) size_$group_dset$ = 1UL;

        for (uint32_t i=0; i<$group$->rank_$group_dset$; ++i){

          uint32_t j=0;
          rc = fscanf(f, "%1023s %u", buffer, &j);
          if ((rc != 2) || (strcmp(buffer, "dims_$group_dset$") != 0) || (j!=i)) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

          rc = fscanf(f, "%" SCNu64 "\n", &($group$->dims_$group_dset$[i]));
          assert(!(rc != 1));
          if (rc != 1) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

          size_$group_dset$ *= $group$->dims_$group_dset$[i];
        }
      // END REPEAT GROUP_DSET_ALL
      // START REPEAT GROUP_DSET_NUM
      } else if (strcmp(buffer, "$group_dset$") == 0) {

        /* Allocate arrays */
        $group$->$group_dset$ = CALLOC(size_$group_dset$, $group_dset_dtype$);
        if ($group$->$group_dset$ == NULL) {
          trexio_text_free_read_$group$(buffer, f, file, $group$);
          return NULL;
        }

        for (uint64_t i=0 ; i<size_$group_dset$ ; ++i) {
          rc = fscanf(f, "%$group_dset_format_scanf$", &($group$->$group_dset$[i]));
          if (rc != 1) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }
        }

      // END REPEAT GROUP_DSET_NUM
      // START REPEAT GROUP_DSET_STR
      } else if (strcmp(buffer, "$group_dset$") == 0) {

        if (size_$group_dset$ != 0) {
          /* Allocate arrays */
          $group$->$group_dset$ = CALLOC(size_$group_dset$, $group_dset_dtype$);
          if ($group$->$group_dset$ == NULL) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

          /* WARNING: this tmp array allows to avoid allocation of space for each element of array of string
           * BUT it's size has to be number_of_str*max_len_str where max_len_str is somewhat arbitrary, e.g. 32.
           */
          char* tmp_$group_dset$;
          tmp_$group_dset$ = CALLOC(size_$group_dset$*32, char);

          for (uint64_t i=0 ; i<size_$group_dset$ ; ++i) {
            $group$->$group_dset$[i] = tmp_$group_dset$;
            /* conventional fcanf with "%s" only return the string before the first space character
             * to read string with spaces use "%[^\n]" possible with space before or after, i.e. " %[^\n]"
             */
            rc = fscanf(f, " %1023[^\n]", buffer);
            if (rc != 1) {
              trexio_text_free_read_$group$(buffer, f, file, $group$);
              return NULL;
            }

            size_t tmp_$group_dset$_len = strlen(buffer);
            strncpy(tmp_$group_dset$, buffer, 32);
            tmp_$group_dset$ += tmp_$group_dset$_len + 1;
          }
        }

      // END REPEAT GROUP_DSET_STR
      // START REPEAT GROUP_NUM
      } else if (strcmp(buffer, "$group_num$_isSet") == 0) {

        unsigned int $group_num$_isSet;
        /* additional parameter $group_num$_isSet is needed to suppress warning when fscanf into bool variable using %u or %d */
        rc = fscanf(f, "%u", &($group_num$_isSet));
        $group$->$group_num$_isSet = (bool) $group_num$_isSet;
        if (rc != 1) {
          trexio_text_free_read_$group$(buffer, f, file, $group$);
          return NULL;
        }

        if ($group$->$group_num$_isSet == true) {

          rc = fscanf(f, "%1023s", buffer);
          if ((rc != 1) || (strcmp(buffer, "$group_num$") != 0)) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

          rc = fscanf(f, "%$group_num_format_scanf$", &($group$->$group_num$));
          if (rc != 1) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

        }

      // END REPEAT GROUP_NUM
      // START REPEAT GROUP_ATTR_STR
      } else if (strcmp(buffer, "len_$group_str$") == 0) {

        rc = fscanf(f, "%" SCNu64 "", &($group$->len_$group_str$));
        if (rc != 1) {
          trexio_text_free_read_$group$(buffer, f, file, $group$);
          return NULL;
        }

        rc = fscanf(f, "%1023s", buffer);
        if ((rc != 1) || (strcmp(buffer, "$group_str$") != 0)) {
          trexio_text_free_read_$group$(buffer, f, file, $group$);
          return NULL;
        }

        if ($group$->len_$group_str$ != 0) {

          $group$->$group_str$ = CALLOC($group$->len_$group_str$, char);
          if ($group$->$group_str$ == NULL) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }

          rc = fscanf(f, " %1023[^\n]", buffer);
          if (rc != 1) {
            trexio_text_free_read_$group$(buffer, f, file, $group$);
            return NULL;
          }
          /* Safer string conversion to avoid buffer overflow in fscanf */
          strncpy($group$->$group_str$, buffer, $group$->len_$group_str$);

        }
      // END REPEAT GROUP_ATTR_STR
      } else {
        continue;
      }

    }

    FREE(buffer);
    fclose(f);
    f = NULL;
  }

  file->$group$ = $group$;
  return $group$;
}

7. Template for text has a group

trexio_exit_code
trexio_text_has_$group$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  /* Flush the group to make sure the group.txt file is created */
  if (file->mode != 'r') {
    trexio_exit_code rc = trexio_text_flush_$group$((trexio_text_t*) file);
    if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE;
  }

  /* Build the file name */
  char $group$_full_path[TREXIO_MAX_FILENAME_LENGTH];

  const char* $group$_file_name = "/$group$.txt";

  strncpy ($group$_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  strncat ($group$_full_path, $group$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group$_file_name));

  if ($group$_full_path[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') return TREXIO_FAILURE;

  bool file_exists;
  file_exists = trexio_text_file_exists($group$_full_path);

  if (file_exists) {
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }
}

8. Template for text flush a group

trexio_exit_code
trexio_text_flush_$group$ (trexio_text_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  if (file->parent.mode == 'r') return TREXIO_READONLY;

  $group$_t* $group$ = file->$group$;
  if ($group$ == NULL) return TREXIO_SUCCESS;

  if ($group$->to_flush == 0) return TREXIO_SUCCESS;

  assert (file->parent.mode == 'w' || file->parent.mode == 'u');

  FILE* f = fopen($group$->file_name, "w");
  if (f == NULL) return TREXIO_INVALID_ARG_1;

  /* Write the dimensioning variables */
  // START REPEAT GROUP_DSET_ALL
  fprintf(f, "rank_$group_dset$ %u\n", $group$->rank_$group_dset$);
  // workaround for the case of missing blocks in the file
  uint64_t size_$group_dset$ = 0;
  if ($group$->rank_$group_dset$ != 0) size_$group_dset$ = 1;

  for (unsigned int i=0; i<$group$->rank_$group_dset$; ++i){
    fprintf(f, "dims_$group_dset$ %u %" PRIu64 "\n", i, $group$->dims_$group_dset$[i]);
    size_$group_dset$ *= $group$->dims_$group_dset$[i];
  }
  // END REPEAT GROUP_DSET_ALL

  // START REPEAT GROUP_NUM
  fprintf(f, "$group_num$_isSet %u \n", $group$->$group_num$_isSet);
  if ($group$->$group_num$_isSet == true) fprintf(f, "$group_num$ %$group_num_format_printf$ \n", $group$->$group_num$);
  // END REPEAT GROUP_NUM

  // START REPEAT GROUP_ATTR_STR
  fprintf(f, "len_$group_str$ %" PRIu64 "\n", $group$->len_$group_str$);
  fprintf(f, "$group_str$\n");
  if ($group$->len_$group_str$ != 0) fprintf(f, "%s\n", $group$->$group_str$);
  // END REPEAT GROUP_ATTR_STR

  /* Write arrays */
  // START REPEAT GROUP_DSET_ALL

  fprintf(f, "$group_dset$\n");
  for (uint64_t i=0 ; i<size_$group_dset$ ; ++i) {
    fprintf(f, "%$group_dset_format_printf$\n", $group$->$group_dset$[i]);
  }
  // END REPEAT GROUP_DSET_ALL

  fclose(f);
  $group$->to_flush = 0;
  return TREXIO_SUCCESS;

}

9. Template for text free memory

Memory is allocated when reading. The following function frees memory.

trexio_exit_code
trexio_text_free_$group$ (trexio_text_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  if (file->parent.mode != 'r') {
    trexio_exit_code rc = trexio_text_flush_$group$(file);
    if (rc != TREXIO_SUCCESS) return TREXIO_FAILURE;
  }

  $group$_t* $group$ = file->$group$;
  if ($group$ == NULL) return TREXIO_SUCCESS;

  // START REPEAT GROUP_DSET_NUM
  if ($group$->$group_dset$ != NULL) FREE ($group$->$group_dset$);
  // END REPEAT GROUP_DSET_NUM

  // START REPEAT GROUP_DSET_STR
  if ($group$->$group_dset$ != NULL) {
    if ($group$->rank_$group_dset$ != 0) FREE ($group$->$group_dset$[0]);
    FREE ($group$->$group_dset$);
  }
  // END REPEAT GROUP_DSET_STR

  // START REPEAT GROUP_ATTR_STR
  if ($group$->$group_str$ != NULL) FREE ($group$->$group_str$);
  // END REPEAT GROUP_ATTR_STR

  FREE ($group$);
  file->$group$ = NULL;

  return TREXIO_SUCCESS;

}

This function is called upon the non-successful exit from the trexio_text_read_group function.

trexio_exit_code
trexio_text_free_read_$group$ (char* buffer, FILE* txt_file, trexio_text_t* trexio_file, $group$_t* $group$)
{
  trexio_exit_code rc_free;

  FREE(buffer);
  fclose(txt_file);
  /* Set pointer to the struct so that the garbage collector can do the job on file handle */
  trexio_file->$group$ = $group$;
  rc_free = trexio_text_free_$group$(trexio_file);
  assert(rc_free == TREXIO_SUCCESS);

  return TREXIO_SUCCESS;
}

10. Template for has/read/write a numerical attribute

trexio_exit_code
trexio_text_read_$group_num$ (trexio_t* const file, $group_num_dtype_double$* const num)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (num   == NULL) return TREXIO_INVALID_ARG_2;

  $group$_t* $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  *num = $group$->$group_num$;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_write_$group_num$ (trexio_t* const file, const $group_num_dtype_double$ num)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (file->mode == 'r') return TREXIO_READONLY;

  $group$_t* $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  $group$->$group_num$ = num;
  $group$->$group_num$_isSet = true;
  $group$->to_flush = 1;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_has_$group_num$ (trexio_t* const file)
{
  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  $group$_t* $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->$group_num$_isSet == true){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }

}

11. Template for has/read/write a dataset of numerical data

The group_dset array is assumed allocated with the appropriate size.

trexio_exit_code
trexio_text_read_$group_dset$ (trexio_t* const file, $group_dset_dtype$* const $group_dset$,
                               const uint32_t rank, const uint64_t* dims)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if (rank != $group$->rank_$group_dset$) return TREXIO_INVALID_ARG_3;

  uint64_t dim_size = 1;
  for (uint32_t i=0; i<rank; ++i){
    if (dims[i] != $group$->dims_$group_dset$[i]) return TREXIO_INVALID_ARG_4;
    dim_size *= dims[i];
  }

  for (uint64_t i=0 ; i<dim_size ; ++i) {
    $group_dset$[i] = $group$->$group_dset$[i];
  }

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_write_$group_dset$ (trexio_t* const file, const $group_dset_dtype$* $group_dset$,
                                const uint32_t rank, const uint64_t* dims)
{

  if (file  == NULL)  return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL)  return TREXIO_INVALID_ARG_2;

  if (file->mode == 'r') return TREXIO_READONLY;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->$group_dset$ != NULL) {
    FREE($group$->$group_dset$);
  }

  $group$->rank_$group_dset$ = rank;

  uint64_t dim_size = 1;
  for (uint32_t i=0; i<$group$->rank_$group_dset$; ++i){
    $group$->dims_$group_dset$[i] = dims[i];
    dim_size *= dims[i];
  }

  $group$->$group_dset$ = CALLOC(dim_size, $group_dset_dtype$);

  for (uint64_t i=0 ; i<dim_size ; ++i) {
    $group$->$group_dset$[i] = $group_dset$[i];
  }

  $group$->to_flush = 1;
  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_has_$group_dset$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->rank_$group_dset$ > 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }

}

12. Template for has/read/write a dataset of strings

The group_dset array is assumed allocated with the appropriate size.

trexio_exit_code
trexio_text_read_$group_dset$ (trexio_t* const file, char* const dset, const uint32_t rank, const uint64_t* dims, const uint32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset == NULL) return TREXIO_INVALID_ARG_2;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if (rank != $group$->rank_$group_dset$) return TREXIO_INVALID_ARG_3;

  for (uint32_t i=0 ; i<rank ; ++i) {
    if (dims[i] != $group$->dims_$group_dset$[i]) return TREXIO_INVALID_ARG_4;
  }

  strcpy(dset, "");
  for (uint64_t i=0 ; i<dims[0] ; ++i) {
    strncat(dset, $group$->$group_dset$[i], max_str_len);
    strcat(dset, TREXIO_DELIM);
  }

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_write_$group_dset$ (trexio_t* const file, const char** dset, const uint32_t rank, const uint64_t* dims)
{

  if (file  == NULL)  return TREXIO_INVALID_ARG_1;
  if (dset == NULL)  return TREXIO_INVALID_ARG_2;

  if (file->mode == 'r') return TREXIO_READONLY;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->$group_dset$ != NULL) {
    if ($group$->rank_$group_dset$ != 0) FREE($group$->$group_dset$[0]);
    FREE($group$->$group_dset$);
  }

  $group$->rank_$group_dset$ = rank;

  for (uint32_t i=0; i<$group$->rank_$group_dset$; ++i){
    $group$->dims_$group_dset$[i] = dims[i];
  }

  $group$->$group_dset$ = CALLOC(dims[0], char*);
  if ($group$->$group_dset$ == NULL) return TREXIO_ALLOCATION_FAILED;

  char* tmp_str = CALLOC(dims[0]*32 + 1, char);
  if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED;

  for (uint64_t i=0 ; i<dims[0] ; ++i) {
    size_t tmp_len = strlen(dset[i]);
    $group$->$group_dset$[i] = tmp_str;
    strncpy(tmp_str, dset[i], tmp_len);
    tmp_str += tmp_len + 1;
  }

  $group$->to_flush = 1;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_has_$group_dset$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->rank_$group_dset$ > 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }

}

13. Template for has/read/write a string attribute

trexio_exit_code
trexio_text_read_$group_str$ (trexio_t* const file, char* const str, const uint32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (str == NULL) return TREXIO_INVALID_ARG_2;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  strncpy(str, $group$->$group_str$, max_str_len);

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_write_$group_str$ (trexio_t* const file, const char *str)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (str  == NULL) return TREXIO_INVALID_ARG_2;

  if (file->mode == 'r') return TREXIO_READONLY;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->$group_str$ != NULL) FREE($group$->$group_str$);

  size_t tmp_len = strlen(str);

  $group$->$group_str$ = CALLOC(tmp_len + 1, char);
  if ($group$->$group_str$ == NULL) return TREXIO_ALLOCATION_FAILED;

  $group$->len_$group_str$ = tmp_len + 1;

  strncpy($group$->$group_str$, str, tmp_len + 1);

  $group$->to_flush = 1;

  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_text_has_$group_str$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  $group$_t* const $group$ = trexio_text_read_$group$((trexio_text_t*) file);
  if ($group$ == NULL) return TREXIO_FAILURE;

  if ($group$->len_$group_str$ > 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }

}

14. Template for has/read/write the dataset of sparse data

Each sparse array is stored in a separate .txt file due to the fact that sparse I/O has to be decoupled from conventional write/read/flush behaviour of the TEXT back end. Chunks are used to read/write sparse data to prevent memory overflow. Chunks have a given int64_t size (size specifies the number of sparse data items, e.g. integrals).

User provides indices and values of the sparse array as two separate variables.

trexio_exit_code trexio_text_write_$group_dset$(trexio_t* const file,
                                                const int64_t offset_file,
                                                const int64_t size,
                                                const int64_t size_max,
                                                const int64_t size_start,
                                                const int32_t* index_sparse,
                                                const double* value_sparse)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  /* Build the name of the file with sparse data*/
  /* The $group_dset$.txt is limited to 256 symbols for the moment. What are the chances that it will exceed? */
  const char $group_dset$_file_name[256] = "/$group_dset$.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, $group_dset$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group_dset$_file_name));

  /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */
  FILE* f = fopen(file_full_path, "a");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Specify the line length in order to offset properly. For example, for 4-index quantities
     the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char.
     CURRENTLY NO OFFSET IS USED WHEN WRITING !
    */
  int64_t line_length = 0L;
  char format_str[256];

  /* Determine the optimal type for storing indices depending on the size_max (usually mo_num or ao_num) */
  if (size_max < UINT8_MAX) {
    line_length = $sparse_line_length_8$; // 41 for 4 indices
    strncpy(format_str, $sparse_format_printf_8$, 256);
  } else if (size_max < UINT16_MAX) {
    line_length = $sparse_line_length_16$; // 49 for 4 indices
    strncpy(format_str, $sparse_format_printf_16$, 256);
  } else {
    line_length = $sparse_line_length_32$; //69 for 4 indices
    strncpy(format_str, $sparse_format_printf_32$, 256);
  }
  strncat(format_str, "\n", 2);

  /* Get the starting position of the IO stream to be written in the .size file.
     This is error-prone due to the fact that for large files (>2 GB) in 32-bit systems ftell will fail.
     One can use ftello function which is adapted for large files.
     For now, we can use front-end-provided size_start, which has been checked for INT64_MAX overflow.
   */
  int64_t io_start_pos = size_start * line_length;

  /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */
  int rc;
  for (uint64_t i=0UL; i < (uint64_t) size; ++i) {
    rc = fprintf(f, format_str,
       $group_dset_sparse_indices_printf$,
       *(value_sparse + i));
    if (rc <= 0) {
      fclose(f);
      return TREXIO_FAILURE;
    }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Append .size to the file_full_path in order to write additional info about the written buffer of data */
  strncat(file_full_path, ".size", 6);

  /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */
  FILE *f_wSize = fopen(file_full_path, "a");
  if (f_wSize == NULL) return TREXIO_FILE_ERROR;

  /* Write the buffer_size */
  rc = fprintf(f_wSize, "%" PRId64 " %" PRId64 "\n", size, io_start_pos);
  if (rc <= 0) {
    fclose(f_wSize);
    return TREXIO_FAILURE;
  }

  /* Close the TXT file */
  rc = fclose(f_wSize);
  if (rc != 0) return TREXIO_FILE_ERROR;

  const char $group$_file_name[256] = "/$group$.txt";

  memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, $group$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group$_file_name));

  bool file_exists = trexio_text_file_exists(file_full_path);

  /* Create an empty file for the trexio_text_has_group to work */
  if (!file_exists) {
    FILE *fp = fopen(file_full_path, "ab+");
    fclose(fp);
  }

  /* Exit upon success */
  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_text_read_$group_dset$(trexio_t* const file,
                                               const int64_t offset_file,
                                               const int64_t size,
                                               const int64_t size_max,
                                               int64_t* const eof_read_size,
                                               int32_t* const index_sparse,
                                               double* const value_sparse)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;

  /* Build the name of the file with sparse data.
     The $group_dset$.txt is limited to 256 symbols for the moment. What are the chances that it will exceed?
   */
  const char $group_dset$_file_name[256] = "/$group_dset$.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, $group_dset$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group_dset$_file_name));

  /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
  FILE* f = fopen(file_full_path, "r");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Specify the line length in order to offset properly. For example, for 4-index quantities
     the line_length is 69 because 10 per index + 4 spaces + 24 for floating point value + 1 for the new line char
   */
  uint64_t line_length = 0UL;
  /* Determine the line length depending on the size_max (usually mo_num or ao_num) */
  if (size_max < UINT8_MAX) {
    line_length = $sparse_line_length_8$; // 41 for 4 indices
  } else if (size_max < UINT16_MAX) {
    line_length = $sparse_line_length_16$; // 49 for 4 indices
  } else {
    line_length = $sparse_line_length_32$; //69 for 4 indices
  }

  /* Offset in the file according to the provided  value of offset_file and optimal line_length */
  fseek(f, (long) offset_file * line_length, SEEK_SET);

  /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */
  int rc;
  char buffer[1024];
  uint64_t count = 0UL;
  for (uint64_t i=0UL; i < (uint64_t) size; ++i) {

      memset(buffer, 0, sizeof(buffer));

      if (fgets(buffer, 1023, f) == NULL){

        fclose(f);
        *eof_read_size = count;
        return TREXIO_END;

      } else {

        rc = sscanf(buffer, "$group_dset_format_scanf$",
                    $group_dset_sparse_indices_scanf$,
                    value_sparse + i);
        if (rc <= 0) {
          fclose(f);
          return TREXIO_FAILURE;
        }
        count += 1UL;

      }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_text_read_$group_dset$_size(trexio_t* const file, int64_t* const size_max)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  /* Build the name of the file with sparse data.
     The $group_dset$.txt is limited to 256 symbols for the moment. What are the chances that it will exceed?
   */
  const char $group_dset$_file_name[256] = "/$group_dset$.txt.size";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, $group_dset$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group_dset$_file_name));

  /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
  FILE* f = fopen(file_full_path, "r");
  if (f == NULL) return TREXIO_FILE_ERROR;


  /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */
  int rc;
  int64_t size_item, offset_item, size_accum=0L;

  /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */
  while(fscanf(f, "%" SCNd64 " %" SCNd64 "", &size_item, &offset_item) != EOF) {
    /* Check that summation will not overflow the int64_t value */
    if (INT64_MAX - size_accum > size_item) {
      size_accum += size_item;
    } else {
      fclose(f);
      *size_max = -1L;
      return TREXIO_INT_SIZE_OVERFLOW;
    }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Overwrite the value at the input address and return TREXIO_SUCCESS */
  *size_max = size_accum;
  return TREXIO_SUCCESS;

}
trexio_exit_code trexio_text_has_$group_dset$(trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  /* Build the name of the file with sparse data.
     The $group_dset$.txt is limited to 256 symbols for the moment. What are the chances that it will exceed?
   */
  const char $group_dset$_file_name[256] = "/$group_dset$.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, $group_dset$_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen($group_dset$_file_name));

  /* Check the return code of access function to determine whether the file with sparse data exists or not */
  if (access(file_full_path, F_OK) == 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }
}

15. Template for text delete a group (UNSAFE mode)

trexio_exit_code
trexio_text_delete_$group$ (trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  trexio_text_t* f = (trexio_text_t*) file;

  $group$_t* $group$ = trexio_text_read_$group$(f);
  if ($group$ == NULL) return TREXIO_FAILURE;

  int rc = remove($group$->file_name);
  if (rc == -1) return TREXIO_FAILURE;

  $group$->to_flush = 0;

  trexio_exit_code rc_free = trexio_text_free_$group$(f);
  if (rc_free != TREXIO_SUCCESS) return rc_free;

  return TREXIO_SUCCESS;
}

16. Source code for the determinant part

Each array is stored in a separate .txt file due to the fact that determinant I/O has to be decoupled from conventional write/read/flush behaviour of the TEXT back end. Chunks are used to read/write the data to prevent memory overflow. Chunks have a given int64_t size. Size specifies the number of data items, e.g. determinants.

trexio_exit_code trexio_text_read_determinant_list(trexio_t* const file,
                                                   const int64_t offset_file,
                                                   const uint32_t rank,
                                                   const uint64_t* dims,
                                                   int64_t* const eof_read_size,
                                                   int64_t* const list)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
  if (list == NULL) return TREXIO_INVALID_ARG_6;

  const char determinant_list_file_name[256] = "/determinant_list.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, determinant_list_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name));

  /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
  FILE* f = fopen(file_full_path, "r");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Specify the line length in order to offset properly.
     Each 64-bit integer takes at most 10 slots and requires one space,
     we have int_num integers per up-spin determinant,
     then this number is doubled because we have the same number for down-spin electrons,
     and then one newline char.
   */
  uint64_t line_length = dims[1]*11UL + 1UL; // 10 digits per int64_t bitfield + 1 space = 11 spots + 1 newline char

  /* Offset in the file according to the provided  value of offset_file and optimal line_length */
  fseek(f, (long) offset_file * line_length, SEEK_SET);

  /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */
  int rc;
  /* Declare fixed buffer which will be used to read the determinant string <a1 a2 ... a/\ b1 b2 ... b\/> */
  char buffer[1024];
  uint32_t buf_size = sizeof(buffer);
  /* Parameters to post-process the buffer and to get bit fields integers */
  uint64_t accum = 0UL;
  uint32_t shift_int64 = 11U;
  /* Counter for number of elements beind processed */
  uint64_t count = 0UL;
  for (uint64_t i=0UL; i < dims[0]; ++i) {

    accum = 0UL;
    memset(buffer, 0, buf_size);

    if (fgets(buffer, buf_size-1, f) == NULL){

      fclose(f);
      *eof_read_size = count;
      return TREXIO_END;

    } else {

   /* The format string is not anymore static but rather dynamic (the number of ints depend on the mo_num)
      Thus, we parse the buffer string int_num*2 times to get the bit field determinants.
    */
      for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) {
        rc = sscanf(buffer+accum, "%10" SCNd64, list + dims[1]*i + j);
        if (rc <= 0) {
          fclose(f);
          return TREXIO_FAILURE;
        }
        accum += shift_int64;
      }
      count += 1UL;

    }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  return TREXIO_SUCCESS;
}

trexio_exit_code trexio_text_read_determinant_coefficient(trexio_t* const file,
                                                          const int64_t offset_file,
                                                          const uint32_t rank,
                                                          const uint64_t* dims,
                                                          int64_t* const eof_read_size,
                                                          double* const coeff)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
  if (coeff == NULL) return TREXIO_INVALID_ARG_6;

  char coeff_file_name[256];
  memset(coeff_file_name, 0, sizeof(coeff_file_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state);
  } else {
    strncpy(coeff_file_name, "/determinant_coefficient.txt", 32);
  }

  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, coeff_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));

  /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
  FILE* f = fopen(file_full_path, "r");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Specify the line length in order to offset properly.
     Each double value 24 elements + one newline char.
   */
  uint64_t line_length = 25UL;

  /* Offset in the file according to the provided  value of offset_file and optimal line_length */
  fseek(f, (long) offset_file * line_length, SEEK_SET);

  /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */
  int rc;
  /* Declare fixed buffer which will be used to read the determinant string <a1 a2 ... a/\ b1 b2 ... b\/> */
  char buffer[64];
  uint32_t buf_size = sizeof(buffer);
  /* Counter for number of elements beind processed */
  uint64_t count = 0UL;

  for (uint64_t i=0UL; i < dims[0]; ++i) {

    memset(buffer, 0, buf_size);
    if (fgets(buffer, buf_size-1, f) == NULL){

      fclose(f);
      *eof_read_size = count;
      return TREXIO_END;

    } else {

      rc = sscanf(buffer, "%lf", coeff + i);
      if (rc <= 0) {
        fclose(f);
        return TREXIO_FAILURE;
      }
      count += 1UL;

    }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  return TREXIO_SUCCESS;
}

trexio_exit_code
trexio_text_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (size_max == NULL) return TREXIO_INVALID_ARG_2;

  char coeff_file_name[256];
  memset(coeff_file_name, 0, sizeof(coeff_file_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt.size", trexio_state);
  } else {
    strncpy(coeff_file_name, "/determinant_coefficient.txt.size", 64);
  }

  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, coeff_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));

  /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
  FILE* f = fopen(file_full_path, "r");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Read the data from the file and check the return code of fprintf to verify that > 0 bytes have been read or reached EOF */
  int rc;
  int64_t size_item, size_accum=0L;

  /* Read the values from the file. BEWARE OF POSSIBLE MAX_INT64 OVERFLOW ! */
  while(fscanf(f, "%" SCNd64, &size_item) != EOF) {
    /* Check that summation will not overflow the int64_t value */
    if (INT64_MAX - size_accum > size_item) {
      size_accum += size_item;
    } else {
      fclose(f);
      *size_max = -1L;
      return TREXIO_INT_SIZE_OVERFLOW;
    }
  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Overwrite the value at the input address and return TREXIO_SUCCESS */
  *size_max = size_accum;
  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_text_write_determinant_list(trexio_t* const file,
                                                    const int64_t offset_file,
                                                    const uint32_t rank,
                                                    const uint64_t* dims,
                                                    const int64_t* list)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (list == NULL) return TREXIO_INVALID_ARG_5;

  const char determinant_list_file_name[256] = "/determinant_list.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, determinant_list_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name));

  /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */
  FILE* f = fopen(file_full_path, "a");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */
  int rc;
  for (uint64_t i=0UL; i < dims[0]; ++i) {

    /* The loop below is needed to write a line with int bit fields for alpha and beta electrons */
    for (uint32_t j=0; j < (uint32_t) dims[1]; ++j) {
      rc = fprintf(f, "%10" PRId64 " ", *(list + i*dims[1] + j));
      if (rc <= 0) {
        fclose(f);
        return TREXIO_FAILURE;
      }
    }
    fprintf(f, "%s", "\n");

  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Additional part for the trexio_text_has_group to work */
  const char det_file_name[256] = "/determinant.txt";

  memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, det_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(det_file_name));

  bool file_exists = trexio_text_file_exists(file_full_path);

  /* Create an empty file for the trexio_text_has_group to work */
  if (!file_exists) {
    FILE *fp = fopen(file_full_path, "ab+");
    fclose(fp);
  }

  /* Exit upon success */
  return TREXIO_SUCCESS;
}

trexio_exit_code trexio_text_write_determinant_coefficient(trexio_t* const file,
                                                           const int64_t offset_file,
                                                           const uint32_t rank,
                                                           const uint64_t* dims,
                                                           const double* coeff)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (coeff == NULL) return TREXIO_INVALID_ARG_5;

  char coeff_file_name[256];
  memset(coeff_file_name, 0, sizeof(coeff_file_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state);
  } else {
    strncpy(coeff_file_name, "/determinant_coefficient.txt", 32);
  }

  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, coeff_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));

  /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */
  FILE* f = fopen(file_full_path, "a");
  if (f == NULL) return TREXIO_FILE_ERROR;

  /* Write the data in the file and check the return code of fprintf to verify that > 0 bytes have been written */
  int rc;
  for (uint64_t i=0UL; i < dims[0]; ++i) {

    rc = fprintf(f, "%24.16e\n", *(coeff + i));
    if (rc <= 0) {
      fclose(f);
      return TREXIO_FAILURE;
    }

  }

  /* Close the TXT file */
  rc = fclose(f);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Append .size to the file_full_path in order to write additional info about the written buffer of data */
  strncat(file_full_path, ".size", 6);

  /* Open the new file in "a" (append) mode to append info about the buffer that has been just written */
  FILE *f_wSize = fopen(file_full_path, "a");
  if (f_wSize == NULL) return TREXIO_FILE_ERROR;

  /* Write the buffer_size */
  rc = fprintf(f_wSize, "%" PRIu64 "\n", dims[0]);
  if (rc <= 0) {
    fclose(f_wSize);
    return TREXIO_FAILURE;
  }

  /* Close the TXT file */
  rc = fclose(f_wSize);
  if (rc != 0) return TREXIO_FILE_ERROR;

  /* Additional part for the trexio_text_has_group to work */
  const char det_file_name[256] = "/determinant.txt";

  memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, det_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(det_file_name));

  bool file_exists = trexio_text_file_exists(file_full_path);

  /* Create an empty file for the trexio_text_has_group to work */
  if (!file_exists) {
    FILE *fp = fopen(file_full_path, "ab+");
    fclose(fp);
  }

  /* Exit upon success */
  return TREXIO_SUCCESS;
}

trexio_exit_code trexio_text_has_determinant_list(trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  const char determinant_list_file_name[256] = "/determinant_list.txt";
  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];

  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, determinant_list_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(determinant_list_file_name));

  /* Check the return code of access function to determine whether the file with data exists or not */
  if (access(file_full_path, F_OK) == 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }
}

trexio_exit_code trexio_text_has_determinant_coefficient(trexio_t* const file)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  char coeff_file_name[256];
  memset(coeff_file_name, 0, sizeof(coeff_file_name));
  const int32_t trexio_state = file->state;

  if (trexio_state != 0) {
    sprintf(coeff_file_name, "/determinant_coefficient_state_%" PRId32 ".txt", trexio_state);
  } else {
    strncpy(coeff_file_name, "/determinant_coefficient.txt", 32);
  }

  /* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
  char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
  /* Copy directory name in file_full_path */
  strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
  /* Append name of the file with sparse data */
  strncat (file_full_path, coeff_file_name,
           TREXIO_MAX_FILENAME_LENGTH-strlen(coeff_file_name));

  /* Check the return code of access function to determine whether the file with data exists or not */
  if (access(file_full_path, F_OK) == 0){
    return TREXIO_SUCCESS;
  } else {
    return TREXIO_HAS_NOT;
  }
}

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/.htmlizer0000664000175100017510000000000014315263734012542 00000000000000trexio-2.2.3/docs/templator_front.html0000664000175100017510000155757314315263763015053 00000000000000 Front end API

Front end API

Table of Contents

1. Coding conventions

  • integer types will be defined using types given in stdint.h
  • pointers are always initialized to NULL
  • when memory is freed, the pointer is set to NULL
  • assert.h should be used extensively
  • variable names are in lower case
  • #define constants are in upper case
  • structs are suffixed by _s
  • types are suffixed by _t
  • API calls return trexio_exit_code (except for trexio_open function)

1.1. Memory allocation

Memory allocation of structures can be facilitated by using the following macros, which ensure that the size of the allocated object is the same as the size of the data type pointed by the pointer. For CALLOC, we allocate N+1 to avoid errors when N=0.

#define MALLOC(T) (T*) malloc (sizeof(T))
#define CALLOC(N,T) (T*) calloc ( (N)+1 , sizeof(T) )

When a pointer is freed, it should be set to NULL. This can be facilitated by the use of the following macro:

#define FREE(X) { free(X) ; (X)=NULL; }

The maximum string size for the filenames is 4096 characters.

#define TREXIO_MAX_FILENAME_LENGTH 4096

2. Front end

All calls to TREXIO are thread-safe. TREXIO front end is modular, which simplifies implementation of new back ends.

2.1. Error handling

Macro Code Description
TREXIO_FAILURE -1 'Unknown failure'
TREXIO_SUCCESS 0 'Success'
TREXIO_INVALID_ARG_1 1 'Invalid argument 1'
TREXIO_INVALID_ARG_2 2 'Invalid argument 2'
TREXIO_INVALID_ARG_3 3 'Invalid argument 3'
TREXIO_INVALID_ARG_4 4 'Invalid argument 4'
TREXIO_INVALID_ARG_5 5 'Invalid argument 5'
TREXIO_END 6 'End of file'
TREXIO_READONLY 7 'Read-only file'
TREXIO_ERRNO 8 strerror(errno)
TREXIO_INVALID_ID 9 'Invalid ID'
TREXIO_ALLOCATION_FAILED 10 'Allocation failed'
TREXIO_HAS_NOT 11 'Element absent'
TREXIO_INVALID_NUM 12 'Invalid (negative or 0) dimension'
TREXIO_ATTR_ALREADY_EXISTS 13 'Attribute already exists'
TREXIO_DSET_ALREADY_EXISTS 14 'Dataset already exists'
TREXIO_OPEN_ERROR 15 'Error opening file'
TREXIO_LOCK_ERROR 16 'Error locking file'
TREXIO_UNLOCK_ERROR 17 'Error unlocking file'
TREXIO_FILE_ERROR 18 'Invalid file'
TREXIO_GROUP_READ_ERROR 19 'Error reading group'
TREXIO_GROUP_WRITE_ERROR 20 'Error writing group'
TREXIO_ELEM_READ_ERROR 21 'Error reading element'
TREXIO_ELEM_WRITE_ERROR 22 'Error writing element'
TREXIO_UNSAFE_ARRAY_DIM 23 'Access to memory beyond allocated'
TREXIO_ATTR_MISSING 24 'Attribute does not exist in the file'
TREXIO_DSET_MISSING 25 'Dataset does not exist in the file'
TREXIO_BACK_END_MISSING 26 'Requested back end is disabled'
TREXIO_INVALID_ARG_6 27 'Invalid argument 6'
TREXIO_INVALID_ARG_7 28 'Invalid argument 7'
TREXIO_INVALID_ARG_8 29 'Invalid argument 8'
TREXIO_INVALID_STR_LEN 30 'Invalid maxstrlen'
TREXIO_INT_SIZE_OVERFLOW 31 'Possible integer overflow'
TREXIO_SAFE_MODE 32 'Unsafe operation in safe mode'
TREXIO_INVALID_ELECTRON_NUM 33 'Inconsistent number of electrons'
TREXIO_INVALID_DETERMINANT_NUM 34 'Inconsistent number of determinants'
TREXIO_INVALID_STATE 35 'Inconsistent state of the file'
TREXIO_VERSION_PARSING_ISSUE 36 'Failed to parse packageversion'

IMPORTANT! The code below has to be executed within Emacs each time a new error code is added to the table above. Otherwise, the codes and the corresponding message are not propagated to the source code.

""" This script generates the C and Fortran constants for the error
    codes from the org-mode table.
"""

result = [ "#+begin_src c :tangle prefix_front.h :exports none" ]
for (text, code,_) in table:
  text=text.replace("~","")
  result += [ f"#define {text:30s} ((trexio_exit_code) {code:d})" ]
result += [ "#+end_src" ]

result += [ "" ]

result += [ "#+begin_src f90 :tangle prefix_fortran.f90 :exports none" ]
for (text, code,_) in table:
  text=text.replace("~","")
  result += [ f"   integer(trexio_exit_code), parameter :: {text:30s} = {code:d}" ]
result += [ "#+end_src" ]

result += [ "" ]

result += [ "#+begin_src python :tangle prefix_python.py :exports none" ]
result += [ "# define TREXIO exit codes" ]
for (text, code,_) in table:
  text=text.replace("~","")
  result += [ f"{text:30s} = {code:d}" ]
result += [ "#+end_src" ]

return '\n'.join(result)

2.1.1. Decoding errors

The trexio_string_of_error converts an exit code into a string. The string is assumed to be large enough to contain the error message (typically 128 characters).

To decode the error messages, trexio_string_of_error converts an error code into a string.

128

IMPORTANT! The code below has to be executed within Emacs each time a new error code is added to the table above. Otherwise, the codes and the corresponding message are not propagated to the source code.

2.1.1.1. C source code
const char*
trexio_string_of_error (const trexio_exit_code error)
{
  switch (error) {
  case TREXIO_FAILURE:
    return "Unknown failure";
    break;
  case TREXIO_SUCCESS:
    return "Success";
    break;
  case TREXIO_INVALID_ARG_1:
    return "Invalid argument 1";
    break;
  case TREXIO_INVALID_ARG_2:
    return "Invalid argument 2";
    break;
  case TREXIO_INVALID_ARG_3:
    return "Invalid argument 3";
    break;
  case TREXIO_INVALID_ARG_4:
    return "Invalid argument 4";
    break;
  case TREXIO_INVALID_ARG_5:
    return "Invalid argument 5";
    break;
  case TREXIO_END:
    return "End of file";
    break;
  case TREXIO_READONLY:
    return "Read-only file";
    break;
  case TREXIO_ERRNO:
    return strerror(errno);
    break;
  case TREXIO_INVALID_ID:
    return "Invalid ID";
    break;
  case TREXIO_ALLOCATION_FAILED:
    return "Allocation failed";
    break;
  case TREXIO_HAS_NOT:
    return "Element absent";
    break;
  case TREXIO_INVALID_NUM:
    return "Invalid (negative or 0) dimension";
    break;
  case TREXIO_ATTR_ALREADY_EXISTS:
    return "Attribute already exists";
    break;
  case TREXIO_DSET_ALREADY_EXISTS:
    return "Dataset already exists";
    break;
  case TREXIO_OPEN_ERROR:
    return "Error opening file";
    break;
  case TREXIO_LOCK_ERROR:
    return "Error locking file";
    break;
  case TREXIO_UNLOCK_ERROR:
    return "Error unlocking file";
    break;
  case TREXIO_FILE_ERROR:
    return "Invalid file";
    break;
  case TREXIO_GROUP_READ_ERROR:
    return "Error reading group";
    break;
  case TREXIO_GROUP_WRITE_ERROR:
    return "Error writing group";
    break;
  case TREXIO_ELEM_READ_ERROR:
    return "Error reading element";
    break;
  case TREXIO_ELEM_WRITE_ERROR:
    return "Error writing element";
    break;
  case TREXIO_UNSAFE_ARRAY_DIM:
    return "Access to memory beyond allocated";
    break;
  case TREXIO_ATTR_MISSING:
    return "Attribute does not exist in the file";
    break;
  case TREXIO_DSET_MISSING:
    return "Dataset does not exist in the file";
    break;
  case TREXIO_BACK_END_MISSING:
    return "Requested back end is disabled";
    break;
  case TREXIO_INVALID_ARG_6:
    return "Invalid argument 6";
    break;
  case TREXIO_INVALID_ARG_7:
    return "Invalid argument 7";
    break;
  case TREXIO_INVALID_ARG_8:
    return "Invalid argument 8";
    break;
  case TREXIO_INVALID_STR_LEN:
    return "Invalid max_str_len";
    break;
  case TREXIO_INT_SIZE_OVERFLOW:
    return "Possible integer overflow";
    break;
  case TREXIO_SAFE_MODE:
    return "Unsafe operation in safe mode";
    break;
  case TREXIO_INVALID_ELECTRON_NUM:
    return "Inconsistent number of electrons";
    break;
  case TREXIO_INVALID_DETERMINANT_NUM:
    return "Inconsistent number of determinants";
    break;
  case TREXIO_INVALID_STATE:
    return "Inconsistent state of the file";
    break;
  case TREXIO_VERSION_PARSING_ISSUE:
    return "Failed to parse package_version";
    break;
  }
  return "Unknown error";
}

void
trexio_string_of_error_f (const trexio_exit_code error, char result[128])
{
  strncpy(result, trexio_string_of_error(error), 128);
}
2.1.1.2. Fortran interface
interface
   subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_exit_code), intent(in), value :: error
     character(kind=c_char), intent(out)          :: string(128)
   end subroutine trexio_string_of_error
end interface
2.1.1.3. Python interface
class Error(Exception):
    """Base class for TREXIO errors.

    Attributes:
       error: int -- exit code returned by the call to TREXIO library;
       message: str -- decoded string corresponding to trexio_exit_code.

    """

    def __init__(self, trexio_return_code):
        self.error = trexio_return_code
        self.message = string_of_error(trexio_return_code)
        super().__init__(self.message)


def string_of_error(return_code: int) -> str:
    """Decode the TREXIO exit code.

    Argument is an integer return code that correspond to one of the TREXIO errors.
    Returns a string that contains description of TREXIO ~return_code~.
    """

    return pytr.trexio_string_of_error(return_code)

2.2. Back ends

TREXIO has several back ends:

  1. TREXIO_HDF5 relies on extensive use of the HDF5 library and the associated file format. The HDF5 file is binary and tailored to high-performance I/O. This back end is the default one. HDF5 can be compiled with MPI for parallel I/O. Note, that HDF5 has to be downloaded and installed independently of TREXIO, which may cause some obstacles, especially when the user is not allowed to install external software. The produced files usually have .h5 extension.
  2. TREXIO_TEXT relies on basic file I/O in C, namely fopen, fclose, fprintf, fscanf etc. from stdio.h library. This back end is not optimized for performance. It is supposed to be used for debug purposes or, for example, when the user wants to modify some data manually within the file. This back end is supposed to work "out-of-the-box" since there are no external dependencies, which might be useful for users that do not have access to HDF5 library. The produced files usually have .txt extension.

TREXIO_AUTO can be provided as a back end when opening an existing TREXIO file in read-only 'r' mode. In this case, TREXIO will try to automatically detect the back end, which should be used to open the file.

Additional back ends can be implemented thanks to the modular nature of the front end. This can be achieved by adding a new case (corresponding to the desired back end) in the front-end switch. Then the corresponding back-end has/read/write functions has to be implemented. For example, see the commented lines that correspond to the TREXIO_JSON back end (not implemented yet).

Note: It is important to increment the value of TREXIO_INVALID_BACK_END when a new back end is implemented. Otherwise, it will not be available.

2.2.1. C

typedef int32_t back_end_t;

#define TREXIO_HDF5             ( (back_end_t) 0 )
#define TREXIO_TEXT             ( (back_end_t) 1 )
#define TREXIO_INVALID_BACK_END ( (back_end_t) 2 )
#define TREXIO_AUTO             TREXIO_INVALID_BACK_END
/*#define TREXIO_JSON             ( (back_end_t) 2 )*/

#define TREXIO_DELIM            "\n"

The helper function trexio_has_back_end returns true if TREXIO compilation includes a back end provided as an argument; false otherwise. This is useful due to the fact that HDF5 back end can be disabled at configure step.

bool trexio_has_backend(back_end_t back_end);
bool trexio_has_back_end(back_end_t back_end);
bool trexio_has_back_end(back_end_t back_end) {
  switch (back_end) {
    case TREXIO_TEXT:
      return true;
    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      return true;
#else
      return false;
#endif
  }
  return false;
}

bool trexio_has_backend(back_end_t back_end) {
  return trexio_has_back_end(back_end);
}

2.2.2. Fortran

  integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0
  integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1
! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2
  integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2
  integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END

The function below is a Fortran interface for the aforementioned C-compatible trexio_has_back_end function.

interface
   logical(c_bool) function trexio_has_back_end (back_end) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_back_end_t), intent(in), value :: back_end
   end function trexio_has_back_end
end interface

interface
   logical(c_bool) function trexio_has_backend (back_end) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_back_end_t), intent(in), value :: back_end
   end function trexio_has_backend
end interface

Originally, the function was named trexio_has_backend. For consistency, in version 2.2 it was renamed trexio_has_back_end.

2.2.3. Python

# define TREXIO back ends
TREXIO_HDF5 = 0
TREXIO_TEXT = 1
#TREXIO_JSON = 2
TREXIO_INVALID_BACK_END = 2
TREXIO_AUTO = TREXIO_INVALID_BACK_END

2.3. Read/write behavior

Every time a reading function is called, the data is read from the disk. If data needs to be cached, this is left to the user of the library.

Writing to TREXIO files is done with transactions (all-or-nothing effect). File writes are attempted by calling explicitly the write (TREXIO_HDF5) or flush (TREXIO_TEXT) function, or when the TREXIO file is closed. If writing is impossible because the data is not valid, no data is written.

The order in which the data is written is not necessarily consistent with the order in which the function calls were made.

The TREXIO files are supposed to be opened by only one program at a time: if the same TREXIO file is modified simultaneously by multiple concurrent programs, the behavior is not specified.

2.4. TREXIO file type

trexio_s is the the main type for TREXIO files, visible to the users of the library. This type is kept opaque, and all modifications to the files will be necessarily done through the use of functions, taking such a type as argument.

File creation and opening functions will return TREXIO file handles, namely pointers to trexio_s types. All functions accessing to the TREXIO files will have as a first argument the TREXIO file handle.

typedef struct trexio_s trexio_t;
struct trexio_s {
  char              file_name[TREXIO_MAX_FILENAME_LENGTH];
  pthread_mutex_t   thread_lock;
  back_end_t        back_end;
  char              mode;
  bool              one_based;
  int32_t           state;
  int16_t           version_major;
  int16_t           version_minor;
  int16_t           version_patch;
  char              version[16];
};

File class for the Python API is defined below. Use of Python class make it more intuitive and more python-ic to work with TREXIO files.

class File:
    """trexio.File class.

    General information about the TREXIO file.

    Parameters:

    filename: str
        Is a name of the full path to the TREXIO file.
    back_end: int
        One of the currently supported TREXIO back ends.
        For example, TREXIO_HDF5 (0) or TREXIO_TEXT (1).
    mode: str
        One of the currently supported TREXIO open modes.
        For example, 'r' or 'w'.
    state: int
        Active state of the file (needed to write determinant_coefficient).
        Default is 0.
    isOpen: bool
        Flag indicating whether the current object is still open for I/O
    pytrexio_s:
        A PyObject corresponding to SWIG proxy of the trexio_s struct in C.
        This argument is in fact a TREXIO file handle, which is required for
        communicating with the C back end.
    info: dict
        Dictionary of key-value pairs with additional information about the file.
    """


    def __init__(self, filename, mode='r', back_end=TREXIO_HDF5,
                 pytrexio_s=None, info=None):
        """TREXIO File class constructor."""
        self.filename = filename
        self.mode = mode
        self.state = 0

        self.isOpen = False
        self.exists = False
        if pytrexio_s is None:
            self.pytrexio_s = _open(filename, mode, back_end)
            self.isOpen = True
            self.exists = True
        else:
            self.pytrexio_s = pytrexio_s
            self.isOpen = None
            self.exists = None

        self.back_end = self.pytrexio_s.back_end
        self.info = info


    def __enter__(self):
        """Enter statement for with ... as ... handling."""
        return self


    def __exit__(self, *args):
        """Exit statement for with ... as ... handling."""
        if self.isOpen:
           self.close()


    def close(self):
        """Close a TREXIO File."""
        if self.isOpen:
            _close(self.pytrexio_s)
            self.isOpen = False
        else:
            raise Exception("TREXIO File object has not been opened.")


    def set_state(self, state):
        """Set the state of the TREXIO File."""
        if not isinstance(state, int):
            raise TypeError("state argument has to be int")

        rc = pytr.trexio_set_state(self.pytrexio_s, state)
        if rc != TREXIO_SUCCESS:
            raise Error(rc)

        self.state = state


    def get_state(self):
        """Get the state of the TREXIO File."""
        rc, state = pytr.trexio_get_state(self.pytrexio_s)
        if rc != TREXIO_SUCCESS:
            raise Error(rc)

        if state != self.state:
            raise Exception("Inconsistent state of the TREXIO file.")

        return self.state

    def inquire(self):
        """Inquire whether a TREXIO file exists."""
        self.exists = _inquire(self.filename)


    def __del__(self):
        """TREXIO File class destructor."""
        if self.isOpen:
            _close(self.pytrexio_s)
        elif self.isOpen is None:
            raise Exception("[WIP]: TREXIO file handle provided but what if the file is already closed?")
        else:
            pass

2.5. File opening

trexio_open creates a new TREXIO file or opens the existing one.

Input parameters:

  1. file_name - string containing file name
  2. mode - character containing open mode (see below)
    • 'w' - (write) creates a new file as READWRITE
    • 'r' - (read) opens existing file as READONLY
    • 'u' - (unsafe) opens existing file as READWRITE with the possibility to overwrite blocks and delete full groups.
  3. back_end - integer number (or the corresponding global parameter) specifying the back end
    • TREXIO_HDF5 - for HDF5 back end (integer alternative: 0)
    • TREXIO_TEXT - for TEXT back end (integer alternative: 1)
    • TREXIO_AUTO - to automatically detect the applicable back end

Output:

  • Pointer to the trexio_t (struct) file handle.

Upon creation of the TREXIO file, the package_version attribute of the metadata group is set to the TREXIO_PACKAGE_VERSION string. This attribute is not automatically updated when the file is modified with newer versions. However, this can be done manually by the user in unsafe mode.

Note: internal consistency is not guaranteed once the file has been modified in 'u' (unsafe) mode. Upon the first unsafe call to trexio_open the unsafe attribute of the metadata group will be set to 1 (true) in order to indicate that the file might be inconsistent due to the use of 'u' mode.

Note: the file_name in TEXT back end actually corresponds to the name of the directory where .txt data files are stored. The actual name of each .txt file corresponds to the group name provided in trex.config (e.g. nucleus.txt for nuclei-related data). These names are populated by the generator.py (i.e. they are hard-coded), which is why the user should tend to avoid renaming the .txt data files.

2.5.1. C

trexio_t*
trexio_open(const char* file_name, const char mode,
            const back_end_t back_end, trexio_exit_code* const rc_open)
{

  if (file_name == NULL || file_name[0] == '\0') {
    if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1;
    return NULL;
  }
  /* Check overflow in file_name */

  /* Check that the mode is valid */
  if (mode != 'r' && mode != 'w' && mode != 'u') {
    if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_2;
    return NULL;
  }

  /* Check that the back end is valid in non-read mode */
  if ((back_end <  0 || back_end >= TREXIO_INVALID_BACK_END) && mode != 'r') {
    if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_3;
    return NULL;
  }

  /* Check that the back end is valid in read-only mode */
  if ((back_end <  0 || back_end > TREXIO_INVALID_BACK_END) && mode == 'r') {
    if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_3;
    return NULL;
  }

  back_end_t back_end_local = back_end;
  /* Try to determine the applicable backend if the back_end argument is TREXIO_AUTO */
  if (back_end == TREXIO_AUTO && mode == 'r') {
#ifdef HAVE_HDF5
    /* Check if the TREXIO file exists and if it is a directory */
    trexio_exit_code rc_text = trexio_text_inquire(file_name);
    if (rc_text == TREXIO_SUCCESS) {
      back_end_local = TREXIO_TEXT;
    } else {
    /* If not, check if it is an HDF5 file */
      trexio_exit_code rc_hdf5 = trexio_hdf5_inquire(file_name);
      if (rc_hdf5 == TREXIO_SUCCESS) {
        back_end_local = TREXIO_HDF5;
      } else {
    /* File is neither a directory nor an HDF5 file -> return an error */
        if (rc_open != NULL) *rc_open = TREXIO_FILE_ERROR;
        return NULL;
      }
    }
#else
    /* In the current implementation if HDF5 back end is not available - then there is only back end left */
    back_end_local = TREXIO_TEXT;
#endif
  }

  trexio_t* result = NULL;
  void* result_tmp = NULL;

  /* Allocate data structures */
  switch (back_end_local) {

  case TREXIO_TEXT:
    result_tmp = malloc(sizeof(trexio_text_t));
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    result_tmp = malloc(sizeof(trexio_hdf5_t));
    break;
#else
    if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
    return NULL;
#endif

  default:
    if (rc_open != NULL) *rc_open = TREXIO_FILE_ERROR;
    return NULL;

/*
  case TREXIO_JSON:
    result = (trexio_t*) malloc (sizeof(trexio_json_t));
    break;
*/
  }
  result = (trexio_t*) result_tmp;

  assert (result != NULL);    /* TODO: Error handling */

  /* Data for the parent type */

  strncpy(result->file_name, file_name, TREXIO_MAX_FILENAME_LENGTH);
  if (result->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') {
    if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1;
    free(result);
    return NULL;
  }

  result->back_end    = back_end_local;
  result->mode        = mode;
  result->one_based   = false;  // Need to be flipped in Fortran interface
  result->state       = 0;      // By default the file corresponds to a ground state
  int irc = pthread_mutex_init ( &(result->thread_lock), NULL);
  if (irc != 0) {
    if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
    free(result);
    return NULL;
  }
  // assert (irc == 0);

  trexio_exit_code rc;

  /* Back end initialization */

  rc = TREXIO_OPEN_ERROR;

  switch (back_end_local) {

  case TREXIO_TEXT:
    rc = trexio_text_init(result);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_init(result);
    break;
#else
    if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
    free(result);
    return NULL;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_init(result);
    break;
*/
  }

  if (rc != TREXIO_SUCCESS) {
    if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR;
    free(result);
    return NULL;
  }


  /* File locking */

  rc = TREXIO_LOCK_ERROR;

  switch (back_end_local) {

  case TREXIO_TEXT:
    rc = trexio_text_lock(result);
    break;
  /* HDF5 v.>=1.10 has file locking activated by default */
  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = TREXIO_SUCCESS;
    break;
#else
    if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
    free(result);
    return NULL;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_lock(result);
    break;
*/
  }

  if (rc != TREXIO_SUCCESS) {
    if (rc_open != NULL) *rc_open = TREXIO_LOCK_ERROR;
    free(result);
    return NULL;
  }

  /* Write metadata (i.e. package version) upon creation */
  rc = trexio_has_metadata_package_version(result);
  if (rc == TREXIO_FAILURE) {
    if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR;
    free(result);
    return NULL;
  }

  if (rc == TREXIO_HAS_NOT) {
  /* Write TREXIO_PACKAGE_VERSION upon creation of the file */
    switch (back_end_local) {

    case TREXIO_TEXT:
      rc = trexio_text_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION);
      break;
#else
      if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
      free(result);
      return NULL;
#endif

    }

    if (rc != TREXIO_SUCCESS) {
      if (rc_open != NULL) *rc_open = rc;
      free(result);
      return NULL;
    }

    result->version_major = TREXIO_VERSION_MAJOR;
    result->version_minor = TREXIO_VERSION_MINOR;
    result->version_patch = TREXIO_VERSION_PATCH;
    strncpy(result->version, TREXIO_PACKAGE_VERSION, 16);

  } else {
  /* Otherwise read the metadata_package_version to get the TREXIO version upon creation of the file */
    char version_origin[16];

    switch (back_end_local) {

    case TREXIO_TEXT:
      rc = trexio_text_read_metadata_package_version(result, version_origin, 16);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_read_metadata_package_version(result, version_origin, 16);
      break;
#else
      if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
      free(result);
      return NULL;
#endif

    }

    if (rc != TREXIO_SUCCESS) {
      if (rc_open != NULL) *rc_open = rc;
      free(result);
      return NULL;
    }

    int16_t version_major, version_minor, version_patch;
    int rc_scan = sscanf(version_origin,
                         "%3" SCNd16 ".%5" SCNd16 ".%5" SCNd16,
                         &version_major, &version_minor, &version_patch);
    if (rc_scan != 3) {
      if (rc_open != NULL) *rc_open = TREXIO_VERSION_PARSING_ISSUE;
      free(result);
      return NULL;
    }

    result->version_major = version_major;
    result->version_minor = version_minor;
    result->version_patch = version_patch;
    strncpy(result->version, version_origin, 16);

  }

  if (result->version[15] != '\0' || result->version_major == 0) {
    if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
    free(result);
    return NULL;
  }

  /* Mark the file as unsafe upon opening in UNSAFE 'u' mode */
  if (mode == 'u') {

    rc = trexio_has_metadata_unsafe(result);
    if (rc == TREXIO_FAILURE) {
      if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR;
      free(result);
      return NULL;
    }

    if (rc == TREXIO_HAS_NOT) {
      int64_t unsafe_val = 1;
      switch (back_end) {

      case TREXIO_TEXT:
        rc = trexio_text_write_metadata_unsafe(result, unsafe_val);
        break;

      case TREXIO_HDF5:
#ifdef HAVE_HDF5
        rc = trexio_hdf5_write_metadata_unsafe(result, unsafe_val);
        break;
#else
        if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING;
        free(result);
        return NULL;
#endif
      }
    }

    if (rc != TREXIO_SUCCESS) {
      if (rc_open != NULL) *rc_open = rc;
      free(result);
      return NULL;
    }

  }


  /* Exit upon success */
  if (rc_open != NULL) *rc_open = TREXIO_SUCCESS;

  return result;
}

2.5.2. Fortran

interface
   integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open")
     use, intrinsic :: iso_c_binding
     import
     character(kind=c_char), dimension(*)          :: filename
     character(kind=c_char), intent(in), value     :: mode
     integer(trexio_back_end_t), intent(in), value :: back_end
     integer(trexio_exit_code), intent(out)        :: rc_open
   end function trexio_open_c
end interface

2.5.3. Python

def _open(file_name: str, mode: str, back_end: int):
    """Create TREXIO file or open existing one.

    Parameters:

    file_name: str
        Name of the TREXIO file

    mode: str
        One of the currently supported ~open~ modes (e.g. 'w', 'r')

    back_end: int
        One of the currently supported TREXIO back ends (e.g. TREXIO_HDF5, TREXIO_TEXT)

    Return:
        SWIG object of type trexio_s.

    Examples:
    >>> from trexio import open as tr_open
    >>> trex_file = tr_open("example.h5", "w", TREXIO_HDF5)
    """

    # The new trexio_open function is capable of returning error code which SWIG can append to the output trexio_s file struct
    # However, if trexio_s* == NULL, then SWIG returns only an error code rc_open instead of a list [trexio_s, rc_open]
    # Thus, the following try/except sequence is needed
    try:
        return_obj = pytr.trexio_open(file_name, mode, back_end)
        assert return_obj is not None
        if isinstance(return_obj, int):
            raise Error(return_obj)
        else:
            rc_open = return_obj[1]
            # this is a sanity check in case the code evolves and SWIG issue is patched
            if rc_open == TREXIO_SUCCESS:
                trexio_file = return_obj[0]
                assert trexio_file is not None
    except AssertionError:
        raise Exception(f"Could not open TREXIO file {file_name} using trexio_open function. The return value is None (NULL pointer).")

    return trexio_file

2.5.4. Zero-based versus one-based arrays of indices

Because arrays are zero-based in Fortran, we need to set a flag to know if we need to shift by 1 arrays of indices.

trexio_exit_code trexio_set_one_based(trexio_t* file)
{
  if (file == NULL) return TREXIO_FILE_ERROR;

  file->one_based = true;

  return TREXIO_SUCCESS;
}
interface
   integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_set_one_based
end interface

2.6. File closing

trexio_close closes an existing trexio_t file.

input parameters: file – TREXIO file handle.

output: trexio_exit_code exit code.

2.6.1. C

trexio_exit_code
trexio_close (trexio_t* file)
{

  if (file == NULL) return TREXIO_FILE_ERROR;

  trexio_exit_code rc = TREXIO_FAILURE;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  /* Things to be done before closing the file in the back-end */
  rc = trexio_pre_close(file);
  if (rc != TREXIO_SUCCESS) return rc;

  /* Terminate the back end */
  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_deinit(file);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_deinit(file);
    break;
#else
    FREE(file);
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_deinit(file);
    break;
*/
  }

  if (rc != TREXIO_SUCCESS) {
    FREE(file);
    return rc;
  }

  /* File unlocking */

  rc = TREXIO_UNLOCK_ERROR;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_unlock(file);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = TREXIO_SUCCESS;
    break;
#else
    FREE(file);
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_unlock(file);
    break;
*/
  }

  /* Terminate front end */

  int irc = pthread_mutex_destroy( &(file->thread_lock) );

  free(file);

  if (irc != 0) return TREXIO_ERRNO;
  if (rc != TREXIO_SUCCESS) return rc;

  return TREXIO_SUCCESS;
}

2.6.2. Fortran

interface
   integer(trexio_exit_code) function trexio_close (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_close
end interface

2.6.3. Python

def _close(trexio_file):
    """Close TREXIO file.

    Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function.
    """

    rc = pytr.trexio_close(trexio_file)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

2.7. File flushing

trexio_flush flushes all buffers into the trexio_t file.

input parameters: file – TREXIO file handle.

output: trexio_exit_code exit code.

2.7.1. C

trexio_exit_code
trexio_flush (trexio_t* file)
{

  if (file == NULL) return TREXIO_FILE_ERROR;

  trexio_exit_code rc = TREXIO_FAILURE;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  /* Terminate the back end */
  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_flush(file);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_flush(file);
    break;
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_flush(file);
    break;
*/
  }

  return rc;
}

2.7.2. Fortran

interface
   integer(trexio_exit_code) function trexio_flush (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_flush
end interface

2.7.3. Python

def flush(trexio_file):
    """Flush buffers into the TREXIO file.

    Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function.
    """

    rc = pytr.trexio_flush(trexio_file)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

2.8. File existence

trexio_inquire check whether TREXIO file exists.

input parameters: file_name - string containing file name

output: trexio_exit_code exit code.

It returns:

  • TREXIO_SUCCESS if the file_name exists and if it correspond to a valid TREXIO file (i.e. a directory OR an HDF5 file)
  • TREXIO_FILE_ERROR if file_name exists but it is not a TREXIO file
  • TREXIO_FAILURE otherwise

Also, there is an implicit way to have the aforementioned functionality. Attempt to open a non-existing file with trexio_open function will result in a TREXIO_OPEN_ERROR exit code (see the modified value that has been passed as a 4-th argument to trexio_open).

You can see examples of both functionalities in test_f.f90 (search for calls with _void suffix).

2.8.1. C

trexio_exit_code
trexio_inquire (const char* file_name)
{

  if (file_name == NULL || file_name[0] == '\0') return TREXIO_INVALID_ARG_1;

  /* First check if the TREXIO file exists and if it is a directory */
  trexio_exit_code rc_text = trexio_text_inquire(file_name);

#ifdef HAVE_HDF5
  /* FILE_ERROR here means that the file exists but it is not a directory -> check with HDF5 */
  if (rc_text == TREXIO_FILE_ERROR) {
    trexio_exit_code rc_hdf5 = trexio_hdf5_inquire(file_name);
    return rc_hdf5;
  /* If rc_text is TREXIO_SUCCESS -> file is a TREXIO directory; TREXIO_FAILURE -> file/directory does not exist */
  } else {
    return rc_text;
  }
#else
  return rc_text;
#endif
}

2.8.2. Fortran

The function below is a C binding. The front end Fortran function for trexio_inquire can be found in the Fortran helper/wrapper functions.

interface
   integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire")
     use, intrinsic :: iso_c_binding
     import
     character(kind=c_char), dimension(*)       :: filename
   end function trexio_inquire_c
end interface

2.8.3. Python

def _inquire(file_name: str) -> bool:
    """Check whether ~file_name~ TREXIO file exists.
    """
    rc = pytr.trexio_inquire(trexio_file_name)
    if rc == TREXIO_SUCCESS:
        return True
    elif rc == TREXIO_FAILURE:
        return False
    else:
        raise Error(rc)

2.9. File state

trexio_set_state set an existing trexio_t file handle to a given state. trexio_get_state returns current sate of the trexio_t file handle.

input parameters: file – TREXIO file handle. stateint32_t number of state.

output: trexio_exit_code exit code.

2.9.1. C

trexio_exit_code
trexio_set_state (trexio_t* file, const int32_t num)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;

  file->state = num;

  return TREXIO_SUCCESS;
}

trexio_exit_code
trexio_get_state (trexio_t* file, int32_t* const num)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (num  == NULL) return TREXIO_INVALID_ARG_2;

  *num = file->state;

  return TREXIO_SUCCESS;
}

2.9.2. Fortran

interface
   integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int32_t), intent(in), value :: state
   end function trexio_set_state
end interface

interface
   integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int32_t), intent(out)       :: state
   end function trexio_get_state
end interface

2.9.3. Python

See TREXIO File Python class.

2.10. Tasks to be done before closing

trexio_exit_code
trexio_pre_close (trexio_t* file)
{

  if (file == NULL) return TREXIO_FILE_ERROR;

  trexio_exit_code rc;

  /* Check consistency between number of determinants and coefficients stored in the file */

  if (file->version_major >= 2 && file->version_minor >= 2) {

    bool has_det   = (trexio_has_determinant_list(file) == TREXIO_SUCCESS);
    bool has_coeff = (trexio_has_determinant_coefficient(file) == TREXIO_SUCCESS);
    int64_t ndet, ncoeff;

    if (has_det && has_coeff) {
      rc = trexio_read_determinant_num_64(file, &ndet);
      if (rc != TREXIO_SUCCESS) return rc;

      rc = trexio_read_determinant_coefficient_size(file, &ncoeff);
      if (rc != TREXIO_SUCCESS) return rc;

      /* Maybe be even more direct and use assert here so that the user's code crushes in case of inconsistency */
      if (ndet != ncoeff) return TREXIO_INVALID_DETERMINANT_NUM;
    }

  }
  /* Up-spin and down-spin electrons */

  int32_t nup, ndn, nelec;
  bool has_up   = (trexio_has_electron_up_num(file) == TREXIO_SUCCESS);
  bool has_dn   = (trexio_has_electron_dn_num(file) == TREXIO_SUCCESS);
  bool has_updn = (trexio_has_electron_num(file) == TREXIO_SUCCESS);

  if (file->mode != 'r') {
    if (has_updn && has_up && has_dn) {
      rc = trexio_read_electron_up_num(file, &nup);
      if (rc != TREXIO_SUCCESS) return rc;

      rc = trexio_read_electron_dn_num(file, &ndn);
      if (rc != TREXIO_SUCCESS) return rc;

      rc = trexio_read_electron_num(file, &nelec);
      if (rc != TREXIO_SUCCESS) return rc;

      if (nelec != nup + ndn) {
        if (file->mode == 'u') {
          nelec = nup + ndn;
          rc = trexio_write_electron_num(file, nelec);
          if (rc != TREXIO_SUCCESS) return rc;
        } else {
          return TREXIO_INVALID_ELECTRON_NUM;
        }
      }
    } else if (has_up && has_dn) {
      rc = trexio_read_electron_up_num(file, &nup);
      if (rc != TREXIO_SUCCESS) return rc;

      rc = trexio_read_electron_dn_num(file, &ndn);
      if (rc != TREXIO_SUCCESS) return rc;

      nelec = nup + ndn;
      rc = trexio_write_electron_num(file, nelec);
      if (rc != TREXIO_SUCCESS) return rc;
    } else if (has_up) {
      rc = trexio_read_electron_up_num(file, &nup);
      if (rc != TREXIO_SUCCESS) return rc;

      ndn = 0;
      rc = trexio_write_electron_dn_num(file, ndn);
      if (rc != TREXIO_SUCCESS) return rc;

      nelec = nup;
      rc = trexio_write_electron_num(file, nelec);
      if (rc != TREXIO_SUCCESS) return rc;
    } else if (has_dn) {
      rc = trexio_read_electron_dn_num(file, &ndn);
      if (rc != TREXIO_SUCCESS) return rc;

      nup = 0;
      rc = trexio_write_electron_up_num(file, nup);
      if (rc != TREXIO_SUCCESS) return rc;

      nelec = ndn;
      rc = trexio_write_electron_num(file, nelec);
      if (rc != TREXIO_SUCCESS) return rc;
    }
  }

  return TREXIO_SUCCESS;
}

3. Templates for front end

3.1. Description

Consider the following block of trex.json:

{
  "nucleus": {
      "num"                : [ "int"  , [                     ] ]
    , "charge"             : [ "float", [ "nucleus.num"       ] ]
    , "coord"              : [ "float", [ "nucleus.num", "3"  ] ]
    , "label"              : [ "str" ,  [ "nucleus.num"       ] ]
    , "point_group"        : [ "str"  , [                     ] ]
  }
}

TREXIO is generated automatically by the generator.py Python script based on the tree-like configuration provided in the trex.json file. Because of that, generalized templates can be implemented and re-used. This approach minimizes the number of bugs as compared with manual copy-paste-modify scheme.

All templates presented below use the $var$ notation to indicate the variable, which will be replaced by the generator.py. Sometimes the upper case is used, i.e. $VAR$ (for example, in #define statements). More detailed description of each variable can be found below:

Template variable Description Example
$group$ Name of the group nucleus
$group_num$ Name of the numerical attribute (scalar) nucleus_num
$group_str$ Name of the string attribute (scalar) nucleus_point_group
$group_dset$ Name of the dataset (vector/matrix/tensor) nucleus_coord
$group_dset_rank$ Rank of the dataset 2
$group_dset_dim$ Selected dimension of the dataset nucleus_num
$group_dset_dim_list$ All dimensions of the dataset {nucleus_num, 3}
$group_dset_dtype$ Basic type of the dataset (int/float/char) float
$group_dset_h5_dtype$ Type of the dataset in HDF5 double
$group_dset_format_scanf$ Input type of the dataset in TEXT [fscanf] %lf
$group_dset_format_printf$ Output type of the dataset in TEXT [fprintf] %24.16e
$group_dset_dtype_default$ Default datatype of the dataset [C] double/int32_t
$group_dset_dtype_single$ Single precision datatype of the dataset [C] float/int32_t
$group_dset_dtype_double$ Double precision datatype of the dataset [C] double/int64_t
$group_dset_f_dtype_default$ Default datatype of the dataset [Fortran] real(c_double)/integer(c_int32_t)
$group_dset_f_dtype_single$ Single precision datatype of the dataset [Fortran] real(c_float)/integer(c_int32_t)
$group_dset_f_dtype_double$ Double precision datatype of the dataset [Fortran] real(c_double)/integer(c_int64_t)
$group_dset_f_dims$ Dimensions in Fortran (:,:)
$group_dset_py_dtype$ Standard datatype of the dataset [Python] float/int
$default_prec$ Default precision for read/write without suffix [C] 64/32
$is_index$ Expands to true if dataset has a type index [C] true/false

Some of the aforementioned template variables with group_dset prefix are duplicated with group_num prefix, e.g. you might find \(group_num_dtype_double\) in the templates corresponding to numerical attributes. The expanding values are the same as for group_dset and thus are not listed in the table above.

Note: parent group name is always added to the child objects upon construction of TREXIO (e.g. num of nucleus group becomes nucleus_num and should be accessed accordingly within TREXIO).

TREXIO generator parses the trex.json file. TREXIO operates with names of variables based on the 1-st (parent group) and 2-nd (child object) levels of trex.json . The parsed data is divided in 2 parts:

  1. Single attributes. These can be numerical values or strings.
  2. Datasets. These can be vectors, matrices or tensors. The types are indicated in trex.json. Currently supported data types: int, float and strings.

For each of the aforementioned objects, TREXIO provides has, read and write functionality. TREXIO supports I/O with single or double precision for integer and floating point numbers.

Note: single integer attributes that contain num in their name (e.g. nucleus_num) are considered dimensioning variables and cannot be negative or 0. An attempt to write negative or 0 value will result in TREXIO_INVALID_ARG_2 exit code.

3.2. Templates for front end hasgroup functions

3.2.1. Introduction

This section concerns API calls related to TREXIO groups

Function name Description
trexio_has_$group$ Check if a group exists in a file

3.2.2. C templates for front end

The C templates that correspond to each of the abovementioned functions can be found below. First parameter is the TREXIO file handle.

3.2.2.1. Function declarations
3.2.2.2. Source code
trexio_exit_code
trexio_has_$group$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group$(file);
    break;
*/
  }

  return TREXIO_FAILURE;
}

3.2.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_has_$group$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_$group$
end interface

3.2.4. Python templates for front end

def has_$group$(trexio_file) -> bool:
    """Check that $group$ group exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.3. Templates for front end has/read/write a single numerical attribute

3.3.1. Introduction

This section concerns API calls related to numerical attributes, namely single value of int/float types.

Function name Description Precision
trexio_has_$group_num$ Check if an attribute exists in a file ---
trexio_read_$group_num$ Read a attribute Single
trexio_write_$group_num$ Write a attribute Single
trexio_read_$group_num$_32 Read a attribute Single
trexio_write_$group_num$_32 Write a attribute Single
trexio_read_$group_num$_64 Read a attribute Double
trexio_write_$group_num$_64 Write a attribute Double

3.3.2. C templates for front end

The C templates that correspond to each of the abovementioned functions can be found below. First parameter is the TREXIO file handle. Second parameter is the variable to be written/read to/from the TREXIO file (except for trexio_has_ functions). Suffixes _32 and _64 correspond to API calls dealing with single and real(cdouble), respectively. The basic (non-suffixed) API call on dimensioning variables deals with single precision (see Table above).

3.3.2.1. Function declarations
3.3.2.2. Source code for double precision functions
trexio_exit_code
trexio_read_$group_num$_64 (trexio_t* const file, $group_num_dtype_double$* const num)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (num  == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_read_$group_num$(file, num);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_read_$group_num$(file, num);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_num$(file, num);
*/
  }

  return TREXIO_FAILURE;
}
trexio_exit_code
trexio_write_$group_num$_64 (trexio_t* const file, const $group_num_dtype_double$ num)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  //if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
  if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_write_$group_num$(file, num);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_write_$group_num$(file, num);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_write_$group_num$(file, num);
*/
  }

  return TREXIO_FAILURE;
}
3.3.2.3. Source code for single precision functions
trexio_exit_code
trexio_read_$group_num$_32 (trexio_t* const file, $group_num_dtype_single$* const num)
{
  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (num  == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING;

  $group_num_dtype_double$ num_64 = 0;
  trexio_exit_code rc = TREXIO_GROUP_READ_ERROR;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_$group_num$(file, &num_64);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_$group_num$(file, &num_64);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break ;
#endif
/*
  case TREXIO_JSON:
    rc =trexio_json_read_$group_num$(file, &num_64);
    break;
*/
  }

  if (rc != TREXIO_SUCCESS) return rc;

  *num = ($group_num_dtype_single$) num_64;
  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_write_$group_num$_32 (trexio_t* const file, const $group_num_dtype_single$ num)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  //if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
  if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num);
    break;
*/
  }

  return TREXIO_FAILURE;
}
3.3.2.4. Source code for default functions
trexio_exit_code
trexio_read_$group_num$ (trexio_t* const file, $group_num_dtype_default$* const num)
{
  return trexio_read_$group_num$_$default_prec$(file, num);
}
trexio_exit_code
trexio_write_$group_num$ (trexio_t* const file, const $group_num_dtype_default$ num)
{
  return trexio_write_$group_num$_$default_prec$(file, num);
}
trexio_exit_code
trexio_has_$group_num$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group_num$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group_num$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group_num$(file);
    break;
*/
  }

  return TREXIO_FAILURE;
}

3.3.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_$group_num$_64 (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_double$, intent(in), value :: num
   end function trexio_write_$group_num$_64
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_num$_64 (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_double$, intent(out) :: num
   end function trexio_read_$group_num$_64
end interface
interface
   integer(trexio_exit_code) function trexio_write_$group_num$_32 (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_single$, intent(in), value :: num
   end function trexio_write_$group_num$_32
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_num$_32 (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_single$, intent(out) :: num
   end function trexio_read_$group_num$_32
end interface
interface
   integer(trexio_exit_code) function trexio_write_$group_num$ (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_default$, intent(in), value :: num
   end function trexio_write_$group_num$
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_num$ (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_num_f_dtype_default$, intent(out) :: num
   end function trexio_read_$group_num$
end interface
interface
   integer(trexio_exit_code) function trexio_has_$group_num$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_$group_num$
end interface

3.3.4. Python templates for front end

def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None:
    """Write the $group_num$ variable in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    num_w: int
        Value of the $group_num$ variable to be written.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_$group_num$(trexio_file) -> $group_num_py_dtype$:
    """Read the $group_num$ variable from the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
        ~num_r~: int
        Integer value of $group_num$ variable read from ~trexio_file~.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

    return num_r
def has_$group_num$(trexio_file) -> bool:
    """Check that $group_num$ variable exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.4. Templates for front end has/read/write a dataset of numerical data

3.4.1. Introduction

This section concerns API calls related to datasets.

Function name Description Precision
trexio_has_$group_dset$ Check if a dataset exists in a file ---
trexio_read_$group_dset$ Read a dataset in default precision Double/Single for float/int
trexio_write_$group_dset$ Write a dataset in default precision Double/Single for float/int
trexio_read_safe_$group_dset$ Read a bounded dataset Double
trexio_write_safe_$group_dset$ Write a bounded dataset Double
trexio_read_$group_dset$_32 Read a dataset in single precision Single
trexio_write_$group_dset$_32 Write a dataset in single precision Single
trexio_read_$group_dset$_64 Read a dataset in double precision Double
trexio_write_$group_dset$_64 Write a dataset in double precision Double

3.4.2. C templates for front end

The C templates that correspond to each of the abovementioned functions can be found below. First parameter is the TREXIO file handle. Second parameter is the variable to be written/read to/from the TREXIO file (except for trexio_has_ functions). Suffixes _32 and _64 correspond to API calls dealing with single and double precision, respectively. The basic (non-suffixed) API call on datasets deals with real(cdouble) (see Table above).

3.4.2.1. Function declarations
3.4.2.2. Source code for double precision functions
trexio_exit_code
trexio_read_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* const $group_dset$)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  rc = TREXIO_FAILURE;
  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_$group_dset$(file, $group_dset$, rank, dims);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_$group_dset$(file, $group_dset$, rank, dims);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_read_$group_dset$(file, $group_dset$, rank, dims);
    break;
*/
  }
  if (rc != TREXIO_SUCCESS) return rc;

  /* Handle index type */
  if ($is_index$) {
    uint64_t dim_size = 1;
    for (uint32_t i=0; i<rank; ++i){
        dim_size *= dims[i];
    }
    for (uint64_t i=0; i<dim_size; ++i){
       $group_dset$[i] += ($group_dset_dtype_double$) 1;
    }
  }

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_write_$group_dset$_64 (trexio_t* const file, const $group_dset_dtype_double$* $group_dset$)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  assert(file->back_end < TREXIO_INVALID_BACK_END);

  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;


  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  if ($is_index$) {
    /* Handle index type : is_index = $is_index$ */
    uint64_t dim_size = 1;
    for (uint32_t i=0; i<rank; ++i){
      dim_size *= dims[i];
    }

    $group_dset_dtype_double$* $group_dset$_p =
       CALLOC(dim_size, $group_dset_dtype_double$);

    if ($group_dset$_p == NULL) return TREXIO_ALLOCATION_FAILED;

    for (uint64_t i=0; i<dim_size; ++i){
       $group_dset$_p[i] = $group_dset$[i] - ($group_dset_dtype_double$) 1;
    }

    rc = TREXIO_FAILURE;
    switch (file->back_end) {

    case TREXIO_TEXT:
      rc = trexio_text_write_$group_dset$(file,
                                          (const $group_dset_dtype_double$*) $group_dset$_p,
                                          rank, dims);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_write_$group_dset$(file,
                                          (const $group_dset_dtype_double$*) $group_dset$_p,
                                          rank, dims);
      break;
#else
      rc = TREXIO_BACK_END_MISSING;
      break;
#endif
      /*
        case TREXIO_JSON:
        rc = trexio_json_write_$group_dset$(file, $group_dset$_p, rank, dims);
        break;
      */
      FREE($group_dset$_p);

    }

  } else {

    rc = TREXIO_FAILURE;
    switch (file->back_end) {

    case TREXIO_TEXT:
      rc = trexio_text_write_$group_dset$(file, $group_dset$, rank, dims);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_write_$group_dset$(file, $group_dset$, rank, dims);
      break;
#else
      rc = TREXIO_BACK_END_MISSING;
      break;
#endif
      /*
        case TREXIO_JSON:
        rc = trexio_json_write_$group_dset$(file, $group_dset$, rank, dims);
        break;
      */
    }
  }

  return rc;
}
3.4.2.3. Source code for single precision functions
trexio_exit_code
trexio_read_$group_dset$_32 (trexio_t* const file, $group_dset_dtype_single$* const $group_dset$)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  uint64_t dim_size = 1;
  for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
  }

  $group_dset_dtype_double$* $group_dset$_64 = CALLOC(dim_size, $group_dset_dtype_double$);
  if ($group_dset$_64 == NULL) return TREXIO_ALLOCATION_FAILED;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  rc = TREXIO_FAILURE;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_$group_dset$(file, $group_dset$_64, rank, dims);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_$group_dset$(file, $group_dset$_64, rank, dims);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_read_$group_dset$(file, $group_dset$_64, rank, dims);
    break;
*/
  }

  if (rc != TREXIO_SUCCESS){
    FREE($group_dset$_64);
    return rc;
  }

  if ($is_index$) {
    for (uint64_t i=0; i<dim_size; ++i){
      $group_dset$[i] = ($group_dset_dtype_single$) $group_dset$_64[i] + 1;
    }
  } else {
    for (uint64_t i=0; i<dim_size; ++i){
      $group_dset$[i] = ($group_dset_dtype_single$) $group_dset$_64[i];
    }
  }

  FREE($group_dset$_64);
  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_write_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_single$* $group_dset$)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;

  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  uint64_t dim_size = 1;
  for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
  }

  $group_dset_dtype_double$* $group_dset$_64 = CALLOC(dim_size, $group_dset_dtype_double$);
  if ($group_dset$_64 == NULL) return TREXIO_ALLOCATION_FAILED;

  /* A type conversion from single precision to double required since back end only accepts 64-bit data */
  if ($is_index$) {
    for (uint64_t i=0; i<dim_size; ++i){
      $group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i] - ($group_dset_dtype_double$) 1;
    }
  } else {
    for (uint64_t i=0; i<dim_size; ++i){
      $group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i];
    }
  }

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  rc = TREXIO_FAILURE;
  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_write_$group_dset$(file, $group_dset$_64, rank, dims);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_write_$group_dset$(file, $group_dset$_64, rank, dims);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_write_$group_dset$(file, $group_dset$_64, rank, dims);
    break;
*/
  }

  FREE($group_dset$_64);

  if (rc != TREXIO_SUCCESS) return rc;

  return TREXIO_SUCCESS;
}
3.4.2.4. Source code for memory-safe functions
trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;

/* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

/* The block below is specific to safe API as it checks the boundaries */
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
}
trexio_exit_code
trexio_read_safe_$group_dset$_32 (trexio_t* const file, $group_dset_dtype_single$* const dset_out, const int64_t dim_out)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_out == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;

/* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

/* The block below is specific to safe API as it checks the boundaries */
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
}

  if (dim_out > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM;

  return trexio_read_$group_dset$_32(file, dset_out);
}
trexio_exit_code
trexio_write_safe_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_single$* dset_in, const int64_t dim_in)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;

trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;

/* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

/* The block below is specific to safe API as it checks the boundaries */
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
}

  if (dim_in > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM;

  return trexio_write_$group_dset$_32(file, dset_in);
}
trexio_exit_code
trexio_read_safe_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* const dset_out, const int64_t dim_out)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_out == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;

/* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

/* The block below is specific to safe API as it checks the boundaries */
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
}

  if (dim_out > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM;

  return trexio_read_$group_dset$_64(file, dset_out);
}
trexio_exit_code
trexio_write_safe_$group_dset$_64 (trexio_t* const file, const $group_dset_dtype_double$* dset_in, const int64_t dim_in)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;

trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;

/* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

/* The block below is specific to safe API as it checks the boundaries */
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
    dim_size *= dims[i];
}

  if (dim_in > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM;

  return trexio_write_$group_dset$_64(file, dset_in);
}
3.4.2.5. Source code for default functions
trexio_exit_code
trexio_read_safe_$group_dset$ (trexio_t* const file, $group_dset_dtype_default$* const $group_dset$, const int64_t dim_out)
{
  return trexio_read_safe_$group_dset$_$default_prec$(file, $group_dset$, dim_out);
}
trexio_exit_code
trexio_write_safe_$group_dset$ (trexio_t* const file, const $group_dset_dtype_default$* $group_dset$, const int64_t dim_in)
{
  return trexio_write_safe_$group_dset$_$default_prec$(file, $group_dset$, dim_in);
}
trexio_exit_code
trexio_read_$group_dset$ (trexio_t* const file, $group_dset_dtype_default$* const $group_dset$)
{
  return trexio_read_$group_dset$_$default_prec$(file, $group_dset$);
}
trexio_exit_code
trexio_write_$group_dset$ (trexio_t* const file, const $group_dset_dtype_default$* $group_dset$)
{
  return trexio_write_$group_dset$_$default_prec$(file, $group_dset$);
}
trexio_exit_code
trexio_has_$group_dset$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group_dset$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group_dset$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group_dset$(file);
*/
  }
  return TREXIO_FAILURE;
}

3.4.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_$group_dset$_64 (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_double$, intent(in) :: dset$group_dset_f_dims$
   end function trexio_write_$group_dset$_64
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$_64 (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_double$, intent(out) :: dset$group_dset_f_dims$
   end function trexio_read_$group_dset$_64
end interface
interface
   integer(trexio_exit_code) function trexio_write_$group_dset$_32 (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_single$, intent(in) :: dset$group_dset_f_dims$
   end function trexio_write_$group_dset$_32
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$_32 (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_single$, intent(out) :: dset$group_dset_f_dims$
   end function trexio_read_$group_dset$_32
end interface
interface
   integer(trexio_exit_code) function trexio_write_$group_dset$ (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_default$, intent(in) :: dset$group_dset_f_dims$
   end function trexio_write_$group_dset$
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$ (trex_file, dset) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     $group_dset_f_dtype_default$, intent(out) :: dset$group_dset_f_dims$
   end function trexio_read_$group_dset$
end interface
interface
   integer(trexio_exit_code) function trexio_has_$group_dset$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_$group_dset$
end interface

3.4.4. Python templates for front end

def write_$group_dset$(trexio_file, dset_w) -> None:
    """Write the $group_dset$ array of numbers in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    dset_w: list OR numpy.ndarray
        Array of $group_dset$ values to be written. If array data type does not correspond to int64 or float64, the conversion is performed.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    doConversion = False
    doFlatten = False
    if not isinstance(dset_w, (list, tuple)):
       # if input array is not a list or tuple then it is probably a numpy array
       if isinstance(dset_w, np.ndarray) and (not dset_w.dtype==np.int64 or not dset_w.dtype==np.float64):
           doConversion = True

       if len(dset_w.shape) > 1:
           doFlatten = True
           if doConversion:
               dset_64 = np.$group_dset_py_dtype$64(dset_w).flatten()
           else:
               dset_flat = np.array(dset_w, dtype=np.$group_dset_py_dtype$64).flatten()
       else:
           if doConversion:
               dset_64 = np.$group_dset_py_dtype$64(dset_w)

    else:
       # if input array is a multidimensional list or tuple, we have to convert it
       try:
           doFlatten = True
           ncol = len(dset_w[0])
           dset_flat = np.array(dset_w, dtype=np.$group_dset_py_dtype$64).flatten()
       except TypeError:
           doFlatten = False
           pass


    if doConversion:
        rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_64)
    elif doFlatten:
        rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_flat)
    else:
        rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_w)

    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None):
    """Read the $group_dset$ array of numbers from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    dim (Optional): int
        Size of the block to be read from the file (i.e. how many items of $group_dset$ will be returned)
        If None, the function will read all necessary array dimensions from the file.

    dtype (Optional): type
        NumPy data type of the output (e.g. np.int32|int16 or np.float32|float16). If specified, the output array will be converted from the default double precision.

    doReshape (Optional): bool
        Flag to determine whether the output NumPy array has be reshaped or not. Be default, reshaping is performed
        based on the dimensions from the ~trex.json~ file. Otherwise, ~shape~ array (list or tuple) is used if provided by the user.

    Returns:
        ~dset_64~ if dtype is None or ~dset_converted~ otherwise: numpy.ndarray
        1D NumPy array with ~dim~ elements corresponding to $group_dset$ values read from the TREXIO file.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
"""

    if doReshape is None:
        doReshape = True

    # if dim is not specified, read dimensions from the TREXIO file
    dims_list = None
    if doReshape:
        $group_dset_dim$ = read_$group_dset_dim$(trexio_file)

        dims_list = [$group_dset_dim_list$]
        dim_real  = 1
        for i in range($group_dset_rank$):
            dim_real *= dims_list[i]

    if dim:
        if dim_real != dim:
            raise Error(TREXIO_UNSAFE_ARRAY_DIM)
    else:
        dim = dim_real

    shape = tuple(dims_list)
    if shape is None and doReshape:
        raise ValueError("Reshaping failure: shape is None.")


    rc, dset_64 = pytr.trexio_read_safe_$group_dset$_64(trexio_file.pytrexio_s, dim)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)


    isConverted = False
    dset_converted = None
    if dtype is not None:
        try:
            assert isinstance(dtype, type)
        except AssertionError:
            raise TypeError("dtype argument has to be an instance of the type class (e.g. np.float32).")

        if not dtype==np.int64 or not dtype==np.float64:
            dset_converted = np.array(dset_64, dtype=dtype)
            isConverted = True

    # additional assert can be added here to check that read_safe functions returns numpy array of proper dimension

    if doReshape:
        # in-place reshaping did not work so I have to make a copy
        if isConverted:
            dset_reshaped = np.reshape(dset_converted, shape, order='C')
        else:
            dset_reshaped = np.reshape(dset_64, shape, order='C')

    if isConverted:
        return dset_converted
    elif doReshape:
        return dset_reshaped
    else:
        return dset_64
def has_$group_dset$(trexio_file) -> bool:
    """Check that $group_dset$ variable exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.5. Templates for front end has/read/write a dataset of sparse data

3.5.1. Introduction

Sparse data structures are used typically for large tensors such as two-electron integrals. For example, in the trex.json file sparse arrays appear as for the eri :

"ao_2e_int"  : {
  "eri"      : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
}

The electron repulsion integral (eri) \(\langle ij | kl \rangle\) is represented as a quartet of integers \((i,j,k,l)\) and a floating point value.

To store \(N\) integrals in the file, we store

  • An array of quartets of integers
  • An array of values (floats)

Both arrays have the same size, \(N\), the number of non-zero integrals. Knowing the maximum dimensions allows to check that the integers are in a valid range, and also lets the library choose the smallest integer representation to compress the storage.

Fortran uses 1-based array indexing, while C uses 0-based indexing. Internally, we use a 0-based representation but the Fortran binding does the appropriate conversion when reading or writing.

As the number of integrals to store can be prohibitively large, we provide the possibility to read/write the integrals in chunks. So the functions take two extra parameters:

  • offset_file : how many integrals in the file should be skipped when reading/writing. An offset of zero implies to read the first integral.
  • buffer_size : the number of integrals to read/write. If EOF is encountered upon reading, the buffer_size is overwritten with the number of integrals that have been read before EOF and the trexio_read_ function return TREXIO_END exit code instead of TREXIO_SUCCESS.

The storage of int indices is internally compressed based on the maximum possible value of an index, which is derived from the corresponding dimension of the sparse array (e.g. ao_num is the upper bound of indices in the aforementioned ao_2e_int_eri dataset). The upper bounds for different int types (e.g. uint16_t) can be found in the in the stdint.h C library. Currently implemented list of compressions based on the upper bound of indices can be found below:

Max value of indices Internal representation (in the TREXIO file)
UINT8_MAX (e.g. \(< 255\)) 8-bit unsigned int
UINT16_MAX (e.g. \(< 65535\)) 16-bit unsigned int
Otherwise (e.g. \(\ge 65535\)) 32-bit signed int

This section concerns API calls related to sparse data structures.

Function name Description Precision
trexio_has_$group_dset$ Check if a sparse dset is present in a file ---
trexio_read_$group_dset$ Read indices and values of a sparse dset Single/Double for indices/values
trexio_read_$group_dset$_size Read the number of sparse data elements stored in the file Double for size
trexio_write_$group_dset$ Write indices and values of a sparse dset Single/Double for indices/values
trexio_read_safe_$group_dset$ Safe (bounded) read of indices and values (for Python API) Single/Double for indices/values
trexio_write_safe_$group_dset$ Safe (bounded) write of indices and values (for Python API) Single/Double for indices/values

3.5.2. C templates for front end

3.5.2.1. Function declarations
3.5.2.2. Source code for default functions
trexio_exit_code trexio_read_safe_$group_dset$(trexio_t* const file,
                                               const int64_t offset_file,
                                               int64_t* const buffer_size_read,
                                               int32_t* const index_sparse_read,
                                               const int64_t size_index_read,
                                               double* const value_sparse_read,
                                               const int64_t size_value_read
                                               )
{
  return trexio_read_$group_dset$(file, offset_file, buffer_size_read, index_sparse_read, value_sparse_read);
}

trexio_exit_code
trexio_read_$group_dset$(trexio_t* const file,
                         const int64_t offset_file,
                         int64_t* const buffer_size,
                         int32_t* const index_sparse,
                         double* const value_sparse
                         )
{
  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (offset_file < 0L) return TREXIO_INVALID_ARG_2;
  if (*buffer_size <= 0L) return TREXIO_INVALID_ARG_3;
  if (index_sparse == NULL) return TREXIO_INVALID_ARG_4;
  if (value_sparse == NULL) return TREXIO_INVALID_ARG_5;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  const uint32_t rank = $group_dset_rank$;  // To be set by generator : number of indices

  int64_t size_max;         // Max number of integrals (already in the file)
  trexio_exit_code rc;

  /* Read the max number of integrals stored in the file */
  rc = trexio_read_$group_dset$_size(file, &size_max);
  if (rc != TREXIO_SUCCESS) return rc;

  int64_t num;
  rc = trexio_read_$group_dset_sparse_dim$_64(file, &num);
  if (rc != TREXIO_SUCCESS) return rc;

  // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered
  int64_t eof_read_size = 0L;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_$group_dset$(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_$group_dset$(file, offset_file, *buffer_size, num, &eof_read_size, index_sparse, value_sparse);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_dset$(...);
    break;
*/
  default:
    rc = TREXIO_FAILURE;  /* Impossible case */
    break;
  }

  if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc;

  if (rc == TREXIO_END) *buffer_size = eof_read_size;

  // shift indices to be one-based if Fortran API is used
  if (file->one_based) {
    // if EOF is reached - shift only indices that have been read, not an entire buffer
    uint64_t index_size = rank*(*buffer_size) ;
    for (uint64_t i=0; i<index_size; ++i){
      index_sparse[i] += 1;
    }
  }

  return rc;
}
trexio_exit_code
trexio_read_$group_dset$_size(trexio_t* const file, int64_t* const size_max)
{
  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (size_max == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_read_$group_dset$_size(file, size_max);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_read_$group_dset$_size(file, size_max);
    break;
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_dset$_size(...);
    break;
*/
  default:
    return TREXIO_FAILURE;  /* Impossible case */
  }
}
trexio_exit_code trexio_write_safe_$group_dset$(trexio_t* const file,
                                                const int64_t offset_file,
                                                const int64_t buffer_size,
                                                const int32_t* index_sparse_write,
                                                const int64_t size_index_write,
                                                const double* value_sparse_write,
                                                const int64_t size_value_write
                                                )
{
  return trexio_write_$group_dset$(file, offset_file, buffer_size, index_sparse_write, value_sparse_write);
}

trexio_exit_code
trexio_write_$group_dset$(trexio_t* const file,
                          const int64_t offset_file,
                          const int64_t buffer_size,
                          const int32_t* index_sparse,
                          const double* value_sparse
                          )
{
  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (offset_file < 0L) return TREXIO_INVALID_ARG_2;
  if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3;
  if (index_sparse == NULL) return TREXIO_INVALID_ARG_4;
  if (value_sparse == NULL) return TREXIO_INVALID_ARG_5;

  const uint32_t rank = $group_dset_rank$;  // To be set by generator : number of indices

  int64_t size_max=0L;         // Max number of integrals (already in the file)
  trexio_exit_code rc;

  /* Read the max number of integrals stored in the file */
  rc = trexio_read_$group_dset$_size(file, &size_max);
  if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc;
  if (rc == TREXIO_DSET_MISSING) size_max = 0L;

  int64_t num;
  rc = trexio_read_$group_dset_sparse_dim$_64(file, &num);
  if (rc != TREXIO_SUCCESS) return rc;

  // shift indices to be zero-based if Fortran API is used
  if (file->one_based) {

    uint64_t index_size = rank * buffer_size;

    int32_t* index_sparse_p = CALLOC(index_size, int32_t);
    if (index_sparse_p == NULL) return TREXIO_ALLOCATION_FAILED;

    for (uint64_t i=0; i<index_size; ++i){
      index_sparse_p[i] = index_sparse[i] - 1;
    }

    switch (file->back_end) {

    case TREXIO_TEXT:
      rc = trexio_text_write_$group_dset$(file, offset_file, buffer_size, num,
                                          size_max, index_sparse_p, value_sparse);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_write_$group_dset$(file, offset_file, buffer_size, num,
                                          index_sparse_p, value_sparse);
      break;
#else
      rc = TREXIO_BACK_END_MISSING;
      break;
#endif
      /*
        case TREXIO_JSON:
        rc = trexio_json_write_$group_dset$(...);
        break;
      */
    default:
      rc = TREXIO_FAILURE;  /* Impossible case */
      break;
    }

    FREE(index_sparse_p);

  }
  else {

    switch (file->back_end) {

    case TREXIO_TEXT:
      rc = trexio_text_write_$group_dset$(file, offset_file, buffer_size, num,
                                          size_max, index_sparse, value_sparse);
      break;

    case TREXIO_HDF5:
#ifdef HAVE_HDF5
      rc = trexio_hdf5_write_$group_dset$(file, offset_file, buffer_size, num,
                                          index_sparse, value_sparse);
      break;
#else
      rc = TREXIO_BACK_END_MISSING;
      break;
#endif
      /*
        case TREXIO_JSON:
        rc = trexio_json_write_$group_dset$(...);
        break;
      */
    default:
      rc = TREXIO_FAILURE;  /* Impossible case */
      break;
    }

  }

  return rc;
}
trexio_exit_code
trexio_has_$group_dset$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group_dset$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group_dset$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group_dset$(file);
    break;
*/
  }

  return TREXIO_FAILURE;
}

3.5.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_$group_dset$ (trex_file, &
                                               offset_file, buffer_size, &
                                               index_sparse, value_sparse) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     integer(c_int32_t), intent(in)        :: index_sparse(*)
     real(c_double), intent(in)            :: value_sparse(*)
   end function trexio_write_$group_dset$
end interface

interface
   integer(trexio_exit_code) function trexio_write_safe_$group_dset$ (trex_file, &
                                                    offset_file, buffer_size, &
                                                    index_sparse, index_size, &
                                                    value_sparse, value_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     integer(c_int32_t), intent(in)        :: index_sparse(*)
     integer(c_int64_t), intent(in), value :: index_size
     real(c_double), intent(in)            :: value_sparse(*)
     integer(c_int64_t), intent(in), value :: value_size
   end function trexio_write_safe_$group_dset$
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$ (trex_file, &
                                              offset_file, buffer_size, &
                                              index_sparse, value_sparse) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     integer(c_int32_t), intent(out)       :: index_sparse(*)
     real(c_double), intent(out)           :: value_sparse(*)
   end function trexio_read_$group_dset$
end interface

interface
   integer(trexio_exit_code) function trexio_read_safe_$group_dset$ (trex_file, &
                                                   offset_file, buffer_size, &
                                                   index_sparse, index_size, &
                                                   value_sparse, value_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     integer(c_int32_t), intent(out)       :: index_sparse(*)
     integer(c_int64_t), intent(in), value :: index_size
     real(c_double), intent(out)           :: value_sparse(*)
     integer(c_int64_t), intent(in), value :: value_size
   end function trexio_read_safe_$group_dset$
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$_size (trex_file, &
                                                   size_max) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(out) :: size_max
   end function trexio_read_$group_dset$_size
end interface
interface
   integer(trexio_exit_code) function trexio_has_$group_dset$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_$group_dset$
end interface

3.5.4. Python templates for front end

def write_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int, indices: list, values: list) -> None:
    """Write the $group_dset$ indices and values in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of integrals to be skipped in the file when writing.

    buffer_size: int
        The number of integrals to write in the file from the provided sparse arrays.

    indices: list OR numpy.ndarray
        Array of $group_dset$ indices to be written. If array data type does not correspond to int32, the conversion is performed.

    values: list OR numpy.ndarray
        Array of $group_dset$ values to be written. If array data type does not correspond to float64, the conversion is performed.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")
    if not isinstance(indices, (list, tuple, np.ndarray)):
        raise TypeError("indices argument has to be an array (list, tuple or NumPy ndarray).")
    if not isinstance(values, (list, tuple, np.ndarray)):
        raise TypeError("values argument has to be an array (list, tuple or NumPy ndarray).")

    convertIndices = False
    convertValues = False
    flattenIndices = False
    if isinstance(indices, np.ndarray):
       # convert to int32 if input indices are in a different precision
       if not indices.dtype==np.int32:
           convertIndices = True

       if len(indices.shape) > 1:
           flattenIndices = True
           if convertIndices:
               indices_32 = np.int32(indices).flatten()
           else:
               indices_32 = np.array(indices, dtype=np.int32).flatten()
       else:
           if convertIndices:
               indices_32 = np.int32(indices)
    else:
       # if input array is a multidimensional list or tuple, we have to convert it
       try:
           doFlatten = True
           # if list of indices is flat - the attempt to compute len(indices[0]) will raise a TypeError
           ncol = len(indices[0])
           indices_32 = np.array(indices, dtype=np.int32).flatten()
       except TypeError:
           doFlatten = False
           pass

    if isinstance(values, np.ndarray):
       # convert to float64 if input values are in a different precision
       if not values.dtype==np.float64:
           convertValues = True
       if convertValues:
           values_64 = np.float64(values)

    if (convertIndices or flattenIndices) and convertValues:
        rc = pytr.trexio_write_safe_$group_dset$(trexio_file.pytrexio_s, offset_file, buffer_size, indices_32, values_64)
    elif (convertIndices or flattenIndices) and not convertValues:
        rc = pytr.trexio_write_safe_$group_dset$(trexio_file.pytrexio_s, offset_file, buffer_size, indices_32, values)
    elif not (convertIndices or flattenIndices) and convertValues:
        rc = pytr.trexio_write_safe_$group_dset$(trexio_file.pytrexio_s, offset_file, buffer_size, indices, values_64)
    else:
        rc = pytr.trexio_write_safe_$group_dset$(trexio_file.pytrexio_s, offset_file, buffer_size, indices, values)

    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int) -> tuple:
    """Read the $group_dset$ indices and values from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of integrals to be skipped in the file when reading.

    buffer_size: int
        The number of integrals to read from the file.

    Returns:
        (indices, values, n_int_read, eof_flag) tuple where
          - indices and values are NumPy arrays [numpy.ndarray] with the default int32 and float64 precision, respectively;
          - n_int_read [int] is the number of integrals read from the trexio_file
            (either strictly equal to buffer_size or less than buffer_size if EOF has been reached);
          - eof_flag [bool] is True when EOF has been reached (i.e. when call to low-level pytrexio API returns TREXIO_END)
                               False otherwise.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS
            and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")


    # read the number of integrals already in the file
    integral_num = read_$group_dset$_size(trexio_file)

    # additional modification needed to avoid allocating more memory than needed if EOF will be reached during read
    overflow = offset_file + buffer_size - integral_num
    eof_flag = False
    if overflow > 0:
        verified_size = buffer_size - overflow
        eof_flag = True
    else:
        verified_size = buffer_size

    # main call to the low-level (SWIG-wrapped) trexio_read function, which also requires the sizes of the output to be provided
    # as the last 2 arguments (for numpy arrays of indices and values, respectively)
    # read_buf_size contains the number of elements being read from the file, useful when EOF has been reached
    rc, n_int_read, indices, values = pytr.trexio_read_safe_$group_dset$(trexio_file.pytrexio_s,
                                                                         offset_file,
                                                                         verified_size,
                                                                         verified_size * $group_dset_rank$,
                                                                         verified_size)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if n_int_read == 0:
        raise ValueError("No integrals have been read from the file.")
    if indices is None or values is None:
        raise ValueError("Returned NULL array from the low-level pytrexio API.")

    # conversion to custom types can be performed on the user side, here we only reshape the returned flat array of indices according to group_dset_rank
    shape = tuple([verified_size, $group_dset_rank$])
    indices_reshaped = np.reshape(indices, shape, order='C')

    return (indices_reshaped, values, n_int_read, eof_flag)


def read_$group_dset$_size(trexio_file) -> int:
    """Read the number of $group_dset$ integrals stored in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
        ~num_integral~: int
        Integer value of corresponding to the size of the $group_dset$ sparse array from ~trexio_file~.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc, num_integral = pytr.trexio_read_$group_dset$_size(trexio_file.pytrexio_s)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

    return num_integral
def has_$group_dset$(trexio_file) -> bool:
    """Check that $group_dset$ variable exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.6. Templates for front end has/read/write a dataset of strings

3.6.1. Introduction

This section concerns API calls related to datasets of strings.

Function name Description
trexio_has_$group_dset$ Check if a dataset exists in a file
trexio_read_$group_dset$ Read a dataset
trexio_write_$group_dset$ Write a dataset

3.6.2. C templates for front end

First parameter is the TREXIO file handle. Second parameter is the variable to be written/read to/from the TREXIO file (except for trexio_has_ functions).

3.6.2.1. Function declarations
3.6.2.2. Source code for default functions
trexio_exit_code
trexio_read_$group_dset$_low (trexio_t* const file, char* dset_out, const int32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_out == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  assert(file->back_end < TREXIO_INVALID_BACK_END);
  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_read_$group_dset$(file, dset_out, rank, dims, (uint32_t) max_str_len);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_read_$group_dset$(file, dset_out, rank, dims, (uint32_t) max_str_len);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_read_$group_dset$(file, dset_out, rank, dims);
*/
  }

  return TREXIO_FAILURE;
}

trexio_exit_code
trexio_read_$group_dset$ (trexio_t* const file, char** dset_out, const int32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_out == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  trexio_exit_code rc;
  int64_t dset_dim = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &(dset_dim));

  if (dset_dim == 0L) return TREXIO_INVALID_NUM;

  char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char);
  if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED;

  rc = trexio_read_$group_dset$_low(file, str_compiled, max_str_len);
  if (rc != TREXIO_SUCCESS) {
    FREE(str_compiled);
    return rc;
  }

  for (uint64_t i=0; i < (uint64_t) dset_dim; i++) {

    char * pch;
    pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ;
    if (pch == NULL) {
      FREE(str_compiled);
      return TREXIO_FAILURE;
    }

    strcpy(dset_out[i], "");
    strcat(dset_out[i], pch);

  }

  FREE(str_compiled);
  return TREXIO_SUCCESS;

}
trexio_exit_code
trexio_write_$group_dset$_low (trexio_t* const file, char* dset_in, const int32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;

  trexio_exit_code rc;
  int64_t $group_dset_dim$ = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));

  if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;

  uint32_t rank = $group_dset_rank$;
  uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  char*  tmp_str  = CALLOC(dims[0]*(max_str_len+1), char);
  if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED;
  char** dset_str = CALLOC(dims[0], char*);
  if (dset_str == NULL) {
    FREE(tmp_str);
    return TREXIO_ALLOCATION_FAILED;
  }

  /* parse the string using strtok */
  for(uint64_t i=0; i<dims[0]; i++) {

    char* pch;
    pch = i == 0 ? strtok(dset_in, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ;

    if (pch == NULL) {
      FREE(dset_str[0]);
      FREE(dset_str);
      return TREXIO_FAILURE;
    }

    size_t pch_len = strlen(pch) + 1;

    if (pch_len > (size_t) max_str_len) {
      FREE(dset_str[0]);
      FREE(dset_str);
      return TREXIO_INVALID_STR_LEN;
    }

    dset_str[i] = tmp_str;
    strncpy(tmp_str, pch, pch_len);
    tmp_str += pch_len + 1;
  }

  rc = TREXIO_FAILURE;
  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_write_$group_dset$(file, (const char**) dset_str, rank, dims);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_write_$group_dset$(file, (const char**) dset_str, rank, dims);
    break;
#else
    rc =TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_write_$group_dset$(file, dset, rank, dims);
    break;
*/
  }

  FREE(dset_str[0]);
  FREE(dset_str);

  return rc;

}

trexio_exit_code
trexio_write_$group_dset$ (trexio_t* const file, const char** dset_in, const int32_t max_str_len)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset_in == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_DSET_ALREADY_EXISTS;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  trexio_exit_code rc;
  int64_t dset_dim = 0;

  /* Error handling for this call is added by the generator */
  rc = trexio_read_$group_dset_dim$_64(file, &(dset_dim));

  if (dset_dim == 0L) return TREXIO_INVALID_NUM;

  char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char);
  if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED;

  strcpy(str_compiled, "");
  for (uint64_t i=0; i < (uint64_t) dset_dim; i++) {
    strcat(str_compiled, dset_in[i]);
    strcat(str_compiled, TREXIO_DELIM);
  }

  rc = trexio_write_$group_dset$_low(file, str_compiled, max_str_len);

  FREE(str_compiled);

  return rc;
}
trexio_exit_code
trexio_has_$group_dset$ (trexio_t* const file)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group_dset$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group_dset$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group_dset$(file);
    break;
*/
  }

  return TREXIO_FAILURE;
}

3.6.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     character(kind=c_char), intent(in)    :: dset(*)
     integer(c_int32_t), intent(in), value :: max_str_len
   end function trexio_write_$group_dset$_low
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value  :: trex_file
     character(kind=c_char), intent(out)    :: dset(*)
     integer(c_int32_t), intent(in), value  :: max_str_len
   end function trexio_read_$group_dset$_low
end interface
interface
   integer(trexio_exit_code) function trexio_has_$group_dset$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_$group_dset$
end interface
integer(trexio_exit_code) function trexio_read_$group_dset$ (trex_file, dset, max_str_len)
  implicit none
  integer(c_int64_t), intent(in), value :: trex_file
  integer(c_int32_t), intent(in), value :: max_str_len
  character(len=*), intent(inout) :: dset(*)

  character, allocatable :: str_compiled(:)
  integer(c_int64_t) :: $group_dset_dim$
  integer(trexio_exit_code) :: rc

  rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$)
  if (rc /= TREXIO_SUCCESS) trexio_read_$group_dset$ = rc

  allocate(str_compiled($group_dset_dim$*(max_str_len+1)+1))

  rc = trexio_read_$group_dset$_low(trex_file, str_compiled, max_str_len)
  if (rc /= TREXIO_SUCCESS) then
    deallocate(str_compiled)
    trexio_read_$group_dset$ = rc
  else
    call trexio_str2strarray(str_compiled, $group_dset_dim$, max_str_len, dset)
    deallocate(str_compiled)
    trexio_read_$group_dset$ = TREXIO_SUCCESS
  endif

end function trexio_read_$group_dset$
integer(trexio_exit_code) function trexio_write_$group_dset$ (trex_file, dset, max_str_len)
  implicit none
  integer(c_int64_t), intent(in), value :: trex_file
  integer(c_int32_t), intent(in), value :: max_str_len
  character(len=*), intent(in) :: dset(*)

  character(len=:), allocatable :: str_compiled
  integer(c_int64_t) :: $group_dset_dim$
  integer(trexio_exit_code) :: rc

  rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$)
  if (rc /= TREXIO_SUCCESS) then
    trexio_write_$group_dset$ = rc
  else
    call trexio_strarray2str(dset, $group_dset_dim$, max_str_len, str_compiled)
    trexio_write_$group_dset$ = trexio_write_$group_dset$_low(trex_file, str_compiled, max_str_len)
  endif

end function trexio_write_$group_dset$

3.6.4. Python templates for front end

def write_$group_dset$(trexio_file, dset_w: list) -> None:
    """Write the $group_dset$ array of strings in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    dset_w: list
        Array of $group_dset$ strings to be written.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    max_str_length = len(max(dset_w, key=len)) + 1

    rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_$group_dset$(trexio_file, dim = None) -> list:
    """Read the $group_dset$ array of strings from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    dim (Optional): int
        Size of the block to be read from the file (i.e. how many items of $group_dset$ will be returned)
        If None, the function will read all necessary array dimensions from the file.

    Returns:
        ~dset_r~: list
        1D list with ~dim~ elements corresponding to $group_dset$ strings read from the TREXIO file.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    $group_dset_dim$ = read_$group_dset_dim$(trexio_file)

    dims_list = [$group_dset_dim_list$]
    dim_real  = 1
    for i in range($group_dset_rank$):
        dim_real *= dims_list[i]

    if dim:
        if dim_real != dim:
            raise Error(TREXIO_UNSAFE_ARRAY_DIM)
    else:
        dim = dim_real

    rc, dset_1d_r = pytr.trexio_read_$group_dset$_low(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)


    dset_full = dset_1d_r.split(pytr.TREXIO_DELIM)
    dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]]
    if not dset_2d_r:
        raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.")

    return dset_2d_r
def has_$group_dset$(trexio_file) -> bool:
    """Check that $group_dset$ variable exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.7. Templates for front end has/read/write a single string attribute

3.7.1. Introduction

This section concerns API calls related to string attributes.

Function name Description
trexio_has_$group_str$ Check if a string attribute exists in a file
trexio_read_$group_str$ Read a string attribute
trexio_write_$group_str$ Write a string attribute

3.7.2. C templates for front end

3.7.2.1. Function declarations
3.7.2.2. Source code for default functions
trexio_exit_code
trexio_read_$group_str$ (trexio_t* const file, char* const str_out, const int32_t max_str_len)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (str_out  == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_str$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_read_$group_str$(file, str_out, (uint32_t) max_str_len);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_read_$group_str$(file, str_out, (uint32_t) max_str_len);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_str$(file, str);
    break;
*/
  }

  return TREXIO_FAILURE;
}
trexio_exit_code
trexio_write_$group_str$ (trexio_t* const file, const char* str, const int32_t max_str_len)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (str  == NULL) return TREXIO_INVALID_ARG_2;
  if (max_str_len <= 0) return TREXIO_INVALID_ARG_3;
  if (trexio_has_$group_str$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;

  size_t len_write = strlen(str);
  if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_write_$group_str$(file, str);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_write_$group_str$(file, str);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_write_$group_str$(file, str);
*/
  }

  return TREXIO_FAILURE;
}
trexio_exit_code
trexio_has_$group_str$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_$group_str$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_$group_str$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_$group_str$(file);
*/
  }

  return TREXIO_FAILURE;
}

3.7.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_$group_str$_c (trex_file, str, max_str_len) &
           bind(C, name="trexio_write_$group_str$")
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_t), intent(in), value  :: trex_file
     character(kind=c_char), intent(in)    :: str(*)
     integer(c_int32_t), intent(in), value :: max_str_len
   end function trexio_write_$group_str$_c
end interface
interface
   integer(trexio_exit_code) function trexio_read_$group_str$_c (trex_file, str, max_str_len) &
           bind(C, name="trexio_read_$group_str$")
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_t), intent(in), value  :: trex_file
     character(kind=c_char), intent(out)   :: str(*)
     integer(c_int32_t), intent(in), value :: max_str_len
   end function trexio_read_$group_str$_c
end interface
interface
   integer(trexio_exit_code) function trexio_has_$group_str$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_t), intent(in), value  :: trex_file
   end function trexio_has_$group_str$
end interface
integer(trexio_exit_code) function trexio_read_$group_str$ (trex_file, str, max_str_len)
  implicit none
  integer(trexio_t), intent(in), value  :: trex_file
  integer(c_int32_t), intent(in), value :: max_str_len
  character, intent(out) :: str(*)

  trexio_read_$group_str$ = trexio_read_$group_str$_c(trex_file, str, max_str_len)

end function trexio_read_$group_str$
integer(trexio_exit_code) function trexio_write_$group_str$ (trex_file, str, max_str_len)
  use, intrinsic :: iso_c_binding, only : c_null_char
  implicit none
  integer(trexio_t), intent(in), value  :: trex_file
  integer(c_int32_t), intent(in), value :: max_str_len
  character(len=*), intent(in) :: str

  character(len=len_trim(str)+1) :: str_c

  str_c = trim(str) // c_null_char

  trexio_write_$group_str$ = trexio_write_$group_str$_c(trex_file, str_c, max_str_len)

end function trexio_write_$group_str$

3.7.4. Python templates for front end

def write_$group_str$(trexio_file, str_w: str) -> None:
    """Write the $group_str$ variable in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    str_w: str
        String corresponding to the $group_str$ variable to be written.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    max_str_length = len(str_w) + 1

    rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_$group_str$(trexio_file) -> str:
    """Read the $group_str$ variable from the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
        ~str_r~: str
        String corresponding to the $group_str$ variable read from ~trexio_file~.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

    return str_r
def has_$group_str$(trexio_file) -> bool:
    """Check that $group_str$ variable exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

3.8. Templates for front end delete an entire group (UNSAFE MODE)

3.8.1. Introduction

This section concerns API calls related to string attributes.

Function name Description
trexio_delete_$group$ Delete a given group from the TREXIO file

3.8.2. C templates for front end

trexio_exit_code
trexio_delete_$group$ (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (file->mode != 'u') return TREXIO_SAFE_MODE;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_delete_$group$(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_delete_$group$(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_delete_$group$(file);
    break;
*/
  }

  return TREXIO_FAILURE;
}

3.8.3. Fortran templates for front end

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_delete_$group$ (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(trexio_t), intent(in), value  :: trex_file
   end function trexio_delete_$group$
end interface

3.8.4. Python templates for front end

def delete_$group$(trexio_file) -> None:
    """Delete the entire $group$ group from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_delete_$group$(trexio_file.pytrexio_s)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

4. Source code for the determinant part

Storage of the determinants is a particular case, which requires special treatment, but has to be coded only once (since there is only one group that corresponds to it). Thus, there is no need to auto-generate this part via templates.

This section concerns API calls related to Slater determinants.

Function name Description
trexio_has_determinant_coefficient Check if an attribute exists in a file
trexio_has_determinant_list Check if an attribute exists in a file
trexio_write_determinant_coefficient Write an attribute
trexio_write_determinant_list Write an attribute
trexio_read_determinant_coefficient Read an attribute
trexio_read_determinant_list Read an attribute
trexio_read_determinant_coefficient_size Get the number of the coefficients
trexio_get_int64_num Get the number of int64 bit fields per determinant

4.0.1. C source code

trexio_exit_code
trexio_get_int64_num(trexio_t* const file, int32_t* const num)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (num   == NULL) return TREXIO_INVALID_ARG_2;

  /* Read the number of mos */
  int64_t mo_num = 0L;
  trexio_exit_code rc = trexio_read_mo_num_64(file, &mo_num);
  if (rc != TREXIO_SUCCESS) return rc;
  if (mo_num == 0L) return TREXIO_INVALID_NUM;

  /* Compute how many integer numbers is needed to represent a determinant */
  int32_t int_num = 0;
  int_num = (mo_num - 1L)/64 + 1;

  *num = int_num;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset  == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_determinant_list(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  /* Get the number of int bit fields per determinant */
  int32_t int_num = 0;
  trexio_exit_code rc = trexio_get_int64_num(file, &int_num);
  if (rc != TREXIO_SUCCESS) return rc;

  uint32_t rank = 2;
  uint64_t det_size = (uint64_t) (*buffer_size_read);
  uint64_t dims[2] = {det_size, int_num*2UL};

  // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered
  int64_t eof_read_size = 0L;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_dset$(...);
    break;
*/
  default:
    rc = TREXIO_FAILURE;  /* Impossible case */
    break;
  }

  if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc;

  if (rc == TREXIO_END) *buffer_size_read = eof_read_size;

  return rc;
}
trexio_exit_code
trexio_read_determinant_coefficient (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (dset  == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_determinant_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  trexio_exit_code rc;

  uint32_t rank = 1;
  uint64_t det_size = (uint64_t) (*buffer_size_read);
  uint64_t dims[1] = {det_size};

  // introduce a new variable which will be modified with the number of integrals being read if EOF is encountered
  int64_t eof_read_size = 0L;

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_read_determinant_coefficient(file, offset_file, rank, dims, &eof_read_size, dset);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_read_determinant_coefficient(file, offset_file, rank, dims, &eof_read_size, dset);
    break;
#else
    rc = TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_$group_dset$(...);
    break;
*/
  default:
    rc = TREXIO_FAILURE;  /* Impossible case */
    break;
  }

  if (rc != TREXIO_SUCCESS && rc != TREXIO_END) return rc;

  if (rc == TREXIO_END) *buffer_size_read = eof_read_size;

  return rc;
}
trexio_exit_code
trexio_read_determinant_coefficient_size(trexio_t* const file, int64_t* const size_max)
{

  if (file  == NULL) return TREXIO_INVALID_ARG_1;
  if (size_max == NULL) return TREXIO_INVALID_ARG_2;
  if (trexio_has_determinant_coefficient(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING;

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_read_determinant_coefficient_size(file, size_max);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_read_determinant_coefficient_size(file, size_max);
    break;
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_read_
    break;
*/
  default:
    return TREXIO_FAILURE;  /* Impossible case */
  }
}
trexio_exit_code
trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, int64_t* const dset_out, const int64_t dim_out)
{
  return trexio_read_determinant_list(file, offset_file, buffer_size_read, dset_out);
}

trexio_exit_code
trexio_read_safe_determinant_coefficient (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size_read, double* const dset_out, const int64_t dim_out)
{
  return trexio_read_determinant_coefficient(file, offset_file, buffer_size_read, dset_out);
}
trexio_exit_code
trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (dset == NULL) return TREXIO_INVALID_ARG_2;

  /* Get the number of int bit fields per determinant */
  int32_t int_num = 0;
  trexio_exit_code rc = trexio_get_int64_num(file, &int_num);
  if (rc != TREXIO_SUCCESS) return rc;

  uint32_t rank = 2;
  uint64_t dims[2] = {buffer_size, int_num*2UL};

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    rc = trexio_text_write_determinant_list(file, offset_file, rank, dims, dset);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    rc = trexio_hdf5_write_determinant_list(file, offset_file, rank, dims, dset);
    break;
#else
    return TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_read_
    break;
*/
  }

  if (rc != TREXIO_SUCCESS) return rc;

  // Update the determinant_num value with the number of determinants written
  int64_t det_num = 0L;
  // Read the determinant_num if it exists already
  if (trexio_has_determinant_num(file) == TREXIO_SUCCESS) {
     rc = trexio_read_determinant_num_64(file, &det_num);
     if (rc != TREXIO_SUCCESS) return rc;
  }
  // Check for the INT64 overflow before writing an updated value
  if (INT64_MAX - det_num > buffer_size) {
    det_num += buffer_size;
  } else {
    return TREXIO_INT_SIZE_OVERFLOW;
  }
  // Overwrite previous value. Here we have to temporarily set the file->mode to 'u' to trick the API
  //   in order to overwrite existing determinant_num. Otherwise the API returns TREXIO_NUM_ALREADY_EXISTS.
  char mode_tmp = file->mode;
  file->mode = 'u';
  rc = trexio_write_determinant_num_64(file, det_num);
  file->mode = mode_tmp;
  if (rc != TREXIO_SUCCESS) return rc;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_write_determinant_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;
  if (dset == NULL) return TREXIO_INVALID_ARG_2;

  uint32_t rank = 1;
  uint64_t dims[1] = {buffer_size};

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_write_determinant_coefficient(file, offset_file, rank, dims, dset);
    break;

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_write_determinant_coefficient(file, offset_file, rank, dims, dset);
    break;
#else
    return TREXIO_BACK_END_MISSING;
    break;
#endif
/*
  case TREXIO_JSON:
    rc = trexio_json_read_
    break;
*/
  }

  return TREXIO_FAILURE;
}
trexio_exit_code
trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in)
{
  return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in);
}

trexio_exit_code
trexio_write_safe_determinant_coefficient (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const double* dset_in, const int64_t dim_in)
{
  return trexio_write_determinant_coefficient(file, offset_file, buffer_size, dset_in);
}
trexio_exit_code
trexio_has_determinant_list (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_determinant_list(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_determinant_list(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_
    break;
*/
  }

  return TREXIO_FAILURE;
}

trexio_exit_code
trexio_has_determinant_coefficient (trexio_t* const file)
{

  if (file == NULL) return TREXIO_INVALID_ARG_1;

  assert(file->back_end < TREXIO_INVALID_BACK_END);

  switch (file->back_end) {

  case TREXIO_TEXT:
    return trexio_text_has_determinant_coefficient(file);

  case TREXIO_HDF5:
#ifdef HAVE_HDF5
    return trexio_hdf5_has_determinant_coefficient(file);
#else
    return TREXIO_BACK_END_MISSING;
#endif
/*
  case TREXIO_JSON:
    return trexio_json_has_
    break;
*/
  }

  return TREXIO_FAILURE;
}

4.0.2. Fortran interface

The Fortran templates that provide an access to the C API calls from Fortran. These templates are based on the use of iso_c_binding. Pointers have to be passed by value.

interface
   integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, &
                                               offset_file, buffer_size, list) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     integer(c_int64_t), intent(in)        :: list(*)
   end function trexio_write_determinant_list
end interface

interface
   integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, &
                                                    offset_file, buffer_size, &
                                                    list, list_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     integer(c_int64_t), intent(in)        :: list(*)
     integer(c_int64_t), intent(in), value :: list_size
   end function trexio_write_safe_determinant_list
end interface

interface
   integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, &
                                               offset_file, buffer_size, coefficient) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     real(c_double), intent(in)            :: coefficient(*)
   end function trexio_write_determinant_coefficient
end interface

interface
   integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, &
                                                    offset_file, buffer_size, &
                                                    coefficient, coefficient_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(in), value :: buffer_size
     real(c_double), intent(in)            :: coefficient(*)
     integer(c_int64_t), intent(in), value :: coefficient_size
   end function trexio_write_safe_determinant_coefficient
end interface
interface
   integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, &
                                              offset_file, buffer_size, list) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     integer(c_int64_t), intent(out)       :: list(*)
   end function trexio_read_determinant_list
end interface

interface
   integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, &
                                                   offset_file, buffer_size, &
                                                   list, list_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     integer(c_int64_t), intent(out)       :: list(*)
     integer(c_int64_t), intent(in), value :: list_size
   end function trexio_read_safe_determinant_list
end interface

interface
   integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, &
                                                   offset_file, buffer_size, &
                                                   coefficient, coefficient_size) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     real(c_double), intent(out)           :: coefficient(*)
     integer(c_int64_t), intent(in), value :: coefficient_size
   end function trexio_read_safe_determinant_coefficient
end interface

interface
   integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, &
                                              offset_file, buffer_size, coefficient) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(in), value :: offset_file
     integer(c_int64_t), intent(inout)     :: buffer_size
     real(c_double), intent(out)           :: coefficient(*)
   end function trexio_read_determinant_coefficient
end interface

interface
   integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, &
                                                   size_max) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int64_t), intent(out) :: size_max
   end function trexio_read_determinant_coefficient_size
end interface
interface
   integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_determinant_list
end interface

interface
   integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
   end function trexio_has_determinant_coefficient
end interface

interface
   integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C)
     use, intrinsic :: iso_c_binding
     import
     integer(c_int64_t), intent(in), value :: trex_file
     integer(c_int32_t), intent(out) :: num
   end function trexio_get_int64_num
end interface

4.0.3. Python interface

def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int, determinants: list) -> None:
    """Write the determinant list in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of determinants to be skipped in the file when writing.

    buffer_size: int
        The number of determinants to write in the file.

    determinants: list OR numpy.ndarray
        Array of determinant_list to be written. If array data type does not correspond to int64, the conversion is performed.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")
    if not isinstance(determinants, (list, tuple, np.ndarray)):
        raise TypeError("determinants argument has to be an array (list, tuple or NumPy ndarray).")

    convert = False
    flatten = False
    if isinstance(determinants, np.ndarray):
       # convert to int64 if input determinants are in a different precision
       if not determinants.dtype==np.int64:
           convert= True

       if len(determinants.shape) > 1:
           flatten = True
           if convert:
               dets_64 = np.int64(determinants).flatten()
           else:
               dets_64 = np.array(determinants, dtype=np.int64).flatten()
       else:
           if convert:
               dets_64 = np.int64(determinants)
    else:
       # if input array is a multidimensional list or tuple, we have to convert it
       try:
           # if list is flat - the attempt to compute len() will raise a TypeError
           _ = len(determinants[0])
           dets_64 = np.array(determinants, dtype=np.int64).flatten()
           flatten = True
       except TypeError:
           pass

    if flatten or convert:
        rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, dets_64)
    else:
        rc = pytr.trexio_write_safe_determinant_list(trexio_file.pytrexio_s, offset_file, buffer_size, determinants)

    if rc != TREXIO_SUCCESS:
        raise Error(rc)


def write_determinant_coefficient(trexio_file: File, offset_file: int, buffer_size: int, coefficients: list) -> None:
    """Write the determinant coefficients in the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of coefficients to be skipped in the file when writing.

    buffer_size: int
        The number of coefficients to write in the file.

    coefficients: list OR numpy.ndarray
        Array of determinant_coefficient to be written. If array data type does not correspond to int64, the conversion is performed.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")
    if not isinstance(coefficients, (list, tuple, np.ndarray)):
        raise TypeError("coefficients argument has to be an array (list, tuple or NumPy ndarray).")

    if isinstance(coefficients, np.ndarray) and not coefficients.dtype==np.float64:
        # convert to float64 if input is in a different precision
        coefficients_64 = np.float64(coefficients)
        rc = pytr.trexio_write_safe_determinant_coefficient(trexio_file.pytrexio_s, offset_file, buffer_size, coefficients_64)
    else:
        rc = pytr.trexio_write_safe_determinant_coefficient(trexio_file.pytrexio_s, offset_file, buffer_size, coefficients)

    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def read_determinant_list(trexio_file: File, offset_file: int, buffer_size: int) -> tuple:
    """Read determinant_list from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of determinants to be skipped in the file when reading.

    buffer_size: int
        The number of determinants to read from the file.

    Returns:
        (determinants, n_int_read, eof_flag) tuple where
          - determinants are NumPy arrays [numpy.ndarray] with the default int64 precision;
          - n_int_read [int] is the number of determinants read from the trexio_file
            (either strictly equal to buffer_size or less than buffer_size if EOF has been reached);
          - eof_flag [bool] is True when EOF has been reached (i.e. when call to low-level pytrexio API returns TREXIO_END)
                               False otherwise.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")


    # read the number of determinants already in the file
    det_num = read_determinant_num(trexio_file)
    # calculate the int_num (number of int bit fields per determinant)
    int_num = 2 * get_int64_num(trexio_file)

    # additional modification needed to avoid allocating more memory than needed if EOF will be reached during read
    overflow = offset_file + buffer_size - det_num
    eof_flag = False
    if overflow > 0:
        verified_size = buffer_size - overflow
        eof_flag = True
    else:
        verified_size = buffer_size

    # main call to the low-level (SWIG-wrapped) trexio_read function, which also requires the sizes of the output to be provided
    # read_buf_size contains the number of elements being read from the file, useful when EOF has been reached
    rc, n_int_read, determinants = pytr.trexio_read_safe_determinant_list(trexio_file.pytrexio_s,
                                                                          offset_file,
                                                                          verified_size,
                                                                          verified_size * int_num)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if n_int_read == 0:
        raise ValueError("No integrals have been read from the file.")
    if determinants is None:
        raise ValueError("Returned NULL array from the low-level pytrexio API.")

    # conversion to custom types can be performed on the user side, here we only reshape the returned flat array according to int_num
    dets_reshaped = np.reshape(determinants, (verified_size, int_num), order='C')

    return (dets_reshaped, n_int_read, eof_flag)


def read_determinant_coefficient(trexio_file: File, offset_file: int, buffer_size: int) -> tuple:
    """Read determinant_coefficient from the TREXIO file.

    Parameters:

    trexio_file:
        TREXIO File object.

    offset_file: int
        The number of coefficient to be skipped in the file when reading.

    buffer_size: int
        The number of coefficients to read from the file.

    Returns:
        (coefficients, n_int_read, eof_flag) tuple where
          - coefficients are NumPy arrays [numpy.ndarray] with the default int64 precision;
          - n_int_read [int] is the number of coefficients read from the trexio_file
            (either strictly equal to buffer_size or less than buffer_size if EOF has been reached);
          - eof_flag [bool] is True when EOF has been reached (i.e. when call to low-level pytrexio API returns TREXIO_END)
                               False otherwise.

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message.
        - Exception from some other error (e.g. RuntimeError).
    """

    if not isinstance(offset_file, int):
        raise TypeError("offset_file argument has to be an integer.")
    if not isinstance(buffer_size, int):
        raise TypeError("buffer_size argument has to be an integer.")


    # read the number of determinants already in the file
    det_num = read_determinant_coefficient_size(trexio_file)

    # additional modification needed to avoid allocating more memory than needed if EOF will be reached during read
    overflow = offset_file + buffer_size - det_num
    eof_flag = False
    if overflow > 0:
        verified_size = buffer_size - overflow
        eof_flag = True
    else:
        verified_size = buffer_size

    # main call to the low-level (SWIG-wrapped) trexio_read function, which also requires the sizes of the output to be provided
    # read_buf_size contains the number of elements being read from the file, useful when EOF has been reached
    rc, n_int_read, coefficients = pytr.trexio_read_safe_determinant_coefficient(trexio_file.pytrexio_s,
                                                                                 offset_file,
                                                                                 verified_size,
                                                                                 verified_size)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if n_int_read == 0:
        raise ValueError("No integrals have been read from the file.")
    if coefficients is None:
        raise ValueError("Returned NULL array from the low-level pytrexio API.")

    return (coefficients, n_int_read, eof_flag)


def read_determinant_coefficient_size(trexio_file) -> int:
    """Read the number of determinant coefficients stored in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
        ~num~: int
        Integer value of corresponding to the size of the determinant_coefficient array from ~trexio_file~.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc, num = pytr.trexio_read_determinant_coefficient_size(trexio_file.pytrexio_s)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

    return num


def get_int64_num(trexio_file) -> int:
    """Compute the number of int64 bit fields corresponding to the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
        ~num~: int
        Number of int64 bit fields per determinant.

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc, num = pytr.trexio_get_int64_num(trexio_file.pytrexio_s)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)

    return num
def has_determinant_list(trexio_file) -> bool:
    """Check that determinant_list exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_determinant_list(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS


def has_determinant_coefficient(trexio_file) -> bool:
    """Check that determinant_coefficient exists in the TREXIO file.

    Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function.

    Returns:
          True if the variable exists, False otherwise

    Raises:
        - trexio.Error if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    rc = pytr.trexio_has_determinant_coefficient(trexio_file.pytrexio_s)
    if rc == TREXIO_FAILURE:
        raise Error(rc)

    return rc == TREXIO_SUCCESS

5. General helper functions

This section contains general helper functions like trexio_info.

trexio_info prints information about the TREXIO configuration (see config.h file). In particular:

  1. TREXIO_PACKAGE_VERSION [string]
  2. HAVE_HDF5 [bool]
  3. HDF5_VERSION [string] (optional, only if HAVE_HDF5 is true)
  4. TREXIO_GIT_HASH [string]

trexio_mark_safety checks if the file has been open in UNSAFE mode. If it was, the metadata_unsafe attribute can be overwritten with the value provided in a second argument of the function. Since metadata_unsafe is set to 1 (true) upon the first opening of the file in UNSAFE mode, this value is immutable. However, if the user validated that the file is correct (e.g. using trexio-tools), then value of the metadata_unsafe attribute can be changed using the aforementioned function.

trexio_to_orbital_list function converts the list of integer bit fields of a given determinant into a list of indices of the occupied orbitals (for one spin component). trexio_to_orbital_list_up_dn function does the same but for both up- and down-spin components of the determinant and returns two list of orbitals each corresponding to a different component.

trexio_to_bitfield_list function converts the list of occupied orbitals (up- or down-spin) into the corresponding int64_t bitfield representation of the determinant.

5.1. C

trexio_exit_code trexio_info(void);
trexio_exit_code trexio_mark_safety(trexio_t* const file, const int32_t safety_flag);

typedef int64_t  bitfield_t;

#define TREXIO_ORBITAL_SHIFT      1
#define TREXIO_INT_SIZE           64
#define TREXIO_NORB_PER_INT       ( 8*sizeof(bitfield_t) )
#define TREXIO_NORB_PER_INT_SHIFT ( trailz( TREXIO_NORB_PER_INT ) )

trexio_exit_code trexio_to_orbital_list (const int32_t N_int, const bitfield_t* d1, int32_t* const list, int32_t* const occupied_num);
trexio_exit_code trexio_to_orbital_list_up_dn (const int32_t N_int, const bitfield_t* d1, int32_t* const list_up, int32_t* const list_dn, int32_t* const occ_num_up, int32_t* const occ_num_dn);
trexio_exit_code trexio_safe_to_orbital_list (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_out, const int64_t dim_out, int32_t* const num);
trexio_exit_code trexio_safe_to_orbital_list_up_dn (const int32_t N_int, const bitfield_t* dset_in, const int64_t dim_in, int32_t* const dset_up_out, const int64_t dim_up_out, int32_t* const dset_dn_out, const int64_t dim_dn_out, int32_t* const num_up, int32_t* const num_dn);
trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list, const int32_t occupied_num, bitfield_t* const bit_list, const int32_t N_int);
trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list,
                                          const int32_t occupied_num,
                                          bitfield_t* const bit_list,
                                          const int32_t N_int)
{
  if (orb_list == NULL)  return TREXIO_INVALID_ARG_1;
  if (occupied_num <= 0) return TREXIO_INVALID_ARG_2;
  if (bit_list == NULL)  return TREXIO_INVALID_ARG_3;
  if (N_int <= 0)        return TREXIO_INVALID_ARG_4;

  uint32_t i;
  uint32_t k;
  uint32_t iorb;

  for (int32_t j = 0 ; j < N_int ; j++) {
      bit_list[j] = (bitfield_t) 0;
  }

  for (int32_t pos = 0 ; pos < occupied_num ; pos++) {
    iorb = ((uint32_t) (orb_list[pos] + 1)) - TREXIO_ORBITAL_SHIFT;
    i = (uint32_t) (iorb >> TREXIO_NORB_PER_INT_SHIFT);
    k = (uint32_t) (iorb & (TREXIO_NORB_PER_INT - 1) );
    bit_list[i] |= ((bitfield_t) 1) << k;
  }

  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
                                        const bitfield_t* d1,
                                        int32_t* const list,
                                        int32_t* const occupied_num)
{
  if (N_int <= 0) return TREXIO_INVALID_ARG_1;
  if (d1 == NULL) return TREXIO_INVALID_ARG_2;
  if (list == NULL) return TREXIO_INVALID_ARG_3;
  if (occupied_num == NULL) return TREXIO_INVALID_ARG_4;

  bitfield_t  tmp;
  int32_t     shift;
  int32_t     k;
  int32_t     pos;

  k = 0;
  shift = TREXIO_ORBITAL_SHIFT;

  for (int32_t i=0 ; i<N_int ; i++)
  {
      tmp = d1[i];

      while (tmp != (bitfield_t) 0)
      {
          pos = trailz(tmp);
          if (pos < 0) return TREXIO_FAILURE;

          list[k] = ( (int32_t) pos) + shift - 1;
          tmp ^= ( ((bitfield_t) 1) << pos);
          k++;
      }
      shift += TREXIO_NORB_PER_INT;
  }

  *occupied_num = (int32_t) k;
  return TREXIO_SUCCESS;
}
trexio_exit_code trexio_to_orbital_list_up_dn(const int32_t N_int,
                                              const bitfield_t* d1,
                                              int32_t* const list_up,
                                              int32_t* const list_dn,
                                              int32_t* const occ_num_up,
                                              int32_t* const occ_num_dn)
{
  if (N_int <= 0) return TREXIO_INVALID_ARG_1;
  if (d1 == NULL) return TREXIO_INVALID_ARG_2;
  if (list_up == NULL) return TREXIO_INVALID_ARG_3;
  if (list_dn == NULL) return TREXIO_INVALID_ARG_4;
  if (occ_num_up == NULL) return TREXIO_INVALID_ARG_5;
  if (occ_num_dn == NULL) return TREXIO_INVALID_ARG_6;

  trexio_exit_code rc;

  /* First process up-spin electrons */
  rc = trexio_to_orbital_list(N_int, &d1[0], list_up, occ_num_up);
  if (rc != TREXIO_SUCCESS) return rc;

  /* Now process down-spin electrons */
  rc = trexio_to_orbital_list(N_int, &d1[N_int], list_dn, occ_num_dn);
  if (rc != TREXIO_SUCCESS) return rc;

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_safe_to_orbital_list (const int32_t N_int,
                             const bitfield_t* dset_in,
                             const int64_t dim_in,
                             int32_t* const dset_out,
                             const int64_t dim_out,
                             int32_t* const num)
{
  return trexio_to_orbital_list(N_int, dset_in, dset_out, num);
}

trexio_exit_code
trexio_safe_to_orbital_list_up_dn (const int32_t N_int,
                                   const bitfield_t* dset_in,
                                   const int64_t dim_in,
                                   int32_t* const dset_up_out,
                                   const int64_t dim_up_out,
                                   int32_t* const dset_dn_out,
                                   const int64_t dim_dn_out,
                                   int32_t* const num_up,
                                   int32_t* const num_dn)
{
  return trexio_to_orbital_list_up_dn(N_int, dset_in, dset_up_out, dset_dn_out, num_up, num_dn);
}
/* Popcount and trailz */
#if TREXIO_INT_SIZE == 64

  extern int __builtin_popcountll (unsigned long long x_0);
  #define popcnt(X) __builtin_popcountll((unsigned long long) X)

  extern int __builtin_ctzll (unsigned long long x_0);
  #define trailz(X) __builtin_ctzll((unsigned long long) X)

#elif TREXIO_INT_SIZE == 32

  extern int __builtin_popcountl (unsigned long x_0);
  #define popcnt(X) __builtin_popcountl((unsigned long) X)

  extern int __builtin_ctzl(unsigned long x_0);
  #define trailz(X) __builtin_ctzl((unsigned long) X)

#elif TREXIO_INT_SIZE == 16

  extern int __builtin_popcount (unsigned int x_0);
  #define popcnt(X) __builtin_popcount((unsigned int) X)

  extern int __builtin_ctz (unsigned int x_0);
  #define trailz(X) __builtin_ctz((unsigned int) X)

#else

 #error("Invalid TREXIO_INT_SIZE")

#endif
trexio_exit_code
trexio_info (void)
{
  printf("TREXIO_PACKAGE_VERSION : %s\n", TREXIO_PACKAGE_VERSION);

#ifdef TREXIO_GIT_HASH
  printf("TREXIO_GIT_HASH        : %s\n", TREXIO_GIT_HASH);
#else
  printf("GIT_HASH is stored in the config.h file, which is missing.");
#endif

#ifdef HAVE_HDF5
  printf("HAVE_HDF5              : true\n");
  printf("%s\n", H5_VERS_INFO);
#else
  printf("HAVE_HDF5              : false\n");
  printf("TREXIO configured without the HDF5 library\n");
#endif

  return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_mark_safety (trexio_t* const file, const int32_t safety_flag)
{

 if (file == NULL) return TREXIO_INVALID_ARG_1;
 /* 1 for true ; 0 for false */
 if (safety_flag != 0 && safety_flag != 1) return TREXIO_INVALID_ARG_2;
 /* Cannot mark the file in safe mode */
 if (file->mode != 'u') return TREXIO_FAILURE;

 return trexio_write_metadata_unsafe(file, safety_flag);
}

5.2. Fortran

interface
   integer function trexio_info () bind(C)
     use, intrinsic :: iso_c_binding
   end function trexio_info
end interface
interface
   integer(trexio_exit_code) function trexio_to_bitfield_list_c(list, occupied_num, det_list, N_int) &
   bind(C, name="trexio_to_bitfield_list")
     use, intrinsic :: iso_c_binding
     import
     integer(c_int32_t), intent(in)        :: list(*)
     integer(c_int32_t), intent(in), value :: occupied_num
     integer(c_int64_t), intent(inout)     :: det_list(*)
     integer(c_int32_t), intent(in), value :: N_int
   end function trexio_to_bitfield_list_c
end interface
interface
   integer(trexio_exit_code) function trexio_to_orbital_list_c(N_int, d1, list, occupied_num) &
   bind(C, name="trexio_to_orbital_list")
     use, intrinsic :: iso_c_binding
     import
     integer(c_int32_t), intent(in), value :: N_int
     integer(c_int64_t), intent(in)        :: d1(*)
     integer(c_int32_t), intent(inout)     :: list(*)
     integer(c_int32_t), intent(inout)     :: occupied_num
   end function trexio_to_orbital_list_c
end interface
interface
   integer(trexio_exit_code) function trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) &
   bind(C, name="trexio_to_orbital_list_up_dn")
     use, intrinsic :: iso_c_binding
     import
     integer(c_int32_t), intent(in), value :: N_int
     integer(c_int64_t), intent(in)        :: d1(*)
     integer(c_int32_t), intent(inout)     :: list_up(*)
     integer(c_int32_t), intent(inout)     :: list_dn(*)
     integer(c_int32_t), intent(inout)     :: occ_num_up
     integer(c_int32_t), intent(inout)     :: occ_num_dn
   end function trexio_to_orbital_list_up_dn_c
end interface

5.3. Python

def info():
    """Print the info about the installed TREXIO library."""

    rc = pytr.trexio_info()
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
def to_bitfield_list(n_int: int, orbitals: list) -> list:
    """Convert a list of occupied orbitals into a bitfield determinant.

    Input:
        ~orbitals~ - list of occupied orbital indices fields (integers)
        ~n_int~ - number of bitfields per determinant of a given spin

    Returns:
        ~bitfield_list~: list

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """


    rc, bitfield_list = pytr.trexio_to_bitfield_list(orbitals, n_int)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if len(bitfield_list) != n_int:
        raise Exception("Inconsistent size of the bitfield_list.")

    return bitfield_list
def to_orbital_list(n_int: int, determinant: list) -> list:
    """Convert a given determinant into a list of occupied orbitals.

    Input:
        ~determinant~ - list of bit fields (integers)
        ~n_int~ - number of bit fields per determinant of a given spin

    Returns:
        ~orbital_list~: list

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    # max possible size of the orbital list per spin component (upper limit on the number of MOs)
    size_max = n_int * 64

    rc, orbital_list, occ_num = pytr.trexio_safe_to_orbital_list(n_int, determinant, size_max)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if len(orbital_list) < occ_num:
        raise Exception("Inconsistent size of the orbital_list.")

    return orbital_list[0:occ_num]
def to_orbital_list_up_dn(n_int: int, determinant: list) -> tuple:
    """Convert a given determinant into two lists of occupied orbitals.

    Input:
        ~determinant~ - list of bit fields (integers)
        ~n_int~ - number of bit fields per determinant of a given spin

    Returns:
        result: tuple with the following items:
          ~orbital_list_up~: list of orbitals occupied by up-spin electrons
          ~orbital_list_dn~: list of orbitals occupied by down-spin electrons

    Raises:
        - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error.
        - Exception from some other error (e.g. RuntimeError).
    """

    # max possible size of the orbital list per spin component (upper limit on the number of MOs)
    size_max = n_int * 64

    rc, orbital_list_up, orbital_list_dn, occ_num_up, occ_num_dn = pytr.trexio_safe_to_orbital_list_up_dn(n_int, determinant, size_max, size_max)
    if rc != TREXIO_SUCCESS:
        raise Error(rc)
    if len(orbital_list_up) < occ_num_up:
        raise Exception("Inconsistent size of the orbital_list for up-spin electrons.")
    if len(orbital_list_dn) < occ_num_dn:
        raise Exception("Inconsistent size of the orbital_list for down-spin electrons.")

    return (orbital_list_up[0:occ_num_up], orbital_list_dn[0:occ_num_dn])

6. Fortran helper/wrapper functions

The function below adapts the original C-based trexio_open for Fortran. This is needed due to the fact that strings in C are terminated by NULL character \0 unlike strings in Fortran. Note, that Fortran interface calls the main TREXIO API, which is written in C.

contains
   integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open)
     use, intrinsic :: iso_c_binding, only : c_null_char
     implicit none
     character(len=*), intent(in)                    :: filename
     character, intent(in), value                    :: mode
     integer(trexio_back_end_t), intent(in), value   :: back_end
     integer(trexio_exit_code), intent(out)          :: rc_open
     character(len=len_trim(filename)+1)             :: filename_c
     integer(trexio_exit_code) :: rc

     filename_c = trim(filename) // c_null_char
     trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open)
     if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then
       return
     endif
     rc = trexio_set_one_based(trexio_open)
     if (rc /= TREXIO_SUCCESS) then
        rc = trexio_close(trexio_open)
        trexio_open = 0_8
     endif
   end function trexio_open

The function below adapts the original C-based trexio_inquire for Fortran. This is needed due to the same reasons as for trexio_open function. Note, that Fortran interface calls the main TREXIO API, which is written in C.

integer(trexio_exit_code) function trexio_inquire (filename)
  use, intrinsic :: iso_c_binding
  implicit none
  character(len=*), intent(in)        :: filename
  character(len=len_trim(filename)+1) :: filename_c

  filename_c = trim(filename) // c_null_char
  trexio_inquire = trexio_inquire_c(filename_c)
end function trexio_inquire

The subroutines below wrap the to_orbital_list functions to shift the MO indices by 1 since in Fortran arrays are 1-based and C/Python they are 0-based.

integer(trexio_exit_code) function trexio_to_bitfield_list(list, occupied_num, det_list, N_int)
  use, intrinsic :: iso_c_binding
  implicit none

  integer(c_int32_t), intent(in)        :: list(*)
  integer(c_int32_t), intent(in), value :: occupied_num
  integer(c_int64_t), intent(out)       :: det_list(*)
  integer(c_int32_t), intent(in), value :: N_int
  integer(c_int32_t)                    :: list_0based(occupied_num)

  integer :: i
  do i = 1,occupied_num
    list_0based(i) = list(i) - 1
  enddo

  trexio_to_bitfield_list = trexio_to_bitfield_list_c(list_0based, occupied_num, det_list, N_int)
  if (trexio_to_bitfield_list /= TREXIO_SUCCESS) then
    return
  endif

end function trexio_to_bitfield_list


integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num)
  use, intrinsic :: iso_c_binding
  implicit none

  integer(c_int32_t), intent(in), value :: N_int
  integer(c_int64_t), intent(in)        :: d1(*)
  integer(c_int32_t), intent(out)       :: list(*)
  integer(c_int32_t), intent(out)       :: occupied_num

  integer :: i

  trexio_to_orbital_list = trexio_to_orbital_list_c(N_int, d1, list, occupied_num)
  if (trexio_to_orbital_list /= TREXIO_SUCCESS) then
    return
  endif

  do i = 1,occupied_num
    list(i) = list(i) + 1
  enddo
end function trexio_to_orbital_list


integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn)
  use, intrinsic :: iso_c_binding
  implicit none
  integer(c_int32_t), intent(in), value :: N_int
  integer(c_int64_t), intent(in)        :: d1(*)
  integer(c_int32_t), intent(out)       :: list_up(*)
  integer(c_int32_t), intent(out)       :: list_dn(*)
  integer(c_int32_t), intent(out)       :: occ_num_up
  integer(c_int32_t), intent(out)       :: occ_num_dn

  integer :: i

  trexio_to_orbital_list_up_dn = trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn)
  if (trexio_to_orbital_list_up_dn /= TREXIO_SUCCESS) then
    return
  endif

  do i = 1,occ_num_up
    list_up(i) = list_up(i) + 1
  enddo
  do i = 1,occ_num_dn
    list_dn(i) = list_dn(i) + 1
  enddo
end function trexio_to_orbital_list_up_dn

The subroutine below transforms an array of Fortran strings into one big string using TREXIO_DELIM symbol as a delimeter and adds NULL character in the end in order to properly pass the desired string to C API. This is needed due to the fact that strings in C are terminated by NULL character \0.

subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res)
  use, intrinsic :: iso_c_binding, only : c_null_char
  implicit none

  integer(c_int64_t), intent(in), value   :: max_num_str  ! number of elements in strign array
  integer, intent(in), value   :: max_len_str  ! maximum length of a string in an array
  character(len=*), intent(in)  :: str_array(*)
  character(len=:), allocatable, intent(out) :: str_res
  integer(c_int64_t) :: i

  str_res = ''
  do i = 1, max_num_str
    str_res = str_res // trim(str_array(i)) // TREXIO_DELIM
  enddo
  str_res = str_res // c_null_char

end subroutine trexio_strarray2str

The subroutine below does the reverse tranformation from one big string with delimeters into an array of Fortran strings.

subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array)
  implicit none

  integer(c_int64_t), intent(in), value   :: max_num_str  ! number of elements in strign array
  integer, intent(in), value              :: max_len_str  ! maximum length of a string in an array
  character(kind=c_char), intent(in)      :: str_flat(*)
  character(len=*), intent(inout)         :: str_array(*)

  character(len=max_len_str)  :: tmp_str
  integer(c_int64_t) :: i, j, k, ind, len_flat

  len_flat = (max_len_str+1)*max_num_str + 1

  ind=1
  do i=1,max_num_str
    k = 1
    tmp_str=''
    do j=ind,len_flat
      if (str_flat(j) == TREXIO_DELIM) then
        ind=j+1
        exit
      endif
      tmp_str(k:k) = str_flat(j)
      k = k + 1
    enddo
    str_array(i)=tmp_str
  enddo

end subroutine trexio_str2strarray

The subroutine is a Fortran analogue of assert in C. It check that the the return code of the TREXIO API call is equal to a given return code. It can optionally print a success message if the two code are identical, i.e. if the assert statement pass.

subroutine trexio_assert(trexio_rc, check_rc, success_message)
  implicit none

  integer, intent(in), value :: trexio_rc
  integer, intent(in), value :: check_rc
  character(len=*), intent(in), optional  :: success_message

  character*(128) :: str

  if (trexio_rc == check_rc) then
    if (present(success_message)) write(*,*) success_message
  else
    call trexio_string_of_error(trexio_rc, str)
    print *, trim(str)
    stop 1
  endif

end subroutine trexio_assert

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

trexio-2.2.3/docs/README.html0000664000175100017510000002442614315264001012534 00000000000000 TREXIO source code documentation

TREXIO source code documentation



The TREXIO library defines a standard format for storing wave functions, together with an C-compatible API such that it can be easily used in any programming language.

The source code of the library is available at https://github.com/trex-coe/trexio and bug reports should be submitted at https://github.com/trex-coe/trexio/issues.


euflag.jpg TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.

Author: TREX-CoE

Created: 2022-09-29 Thu 11:40

Validate

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This package contains the static C library, C headers and the Fortran modules necessary for developers. Package: libtrexio0 Architecture: any Multi-Arch: same Depends: ${shlibs:Depends}, ${misc:Depends} Description: TREX I/O library for efficient data I/O in quantum chemistry. . This package contains the shared C library. trexio-2.2.3/helpers-debian/copyright0000664000175100017510000004151514314565753014615 00000000000000Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ Upstream-Name: libtrexio Upstream-Contact: Evgeny Source: Files: debian/* Copyright: 2022 Evgeny License: GPL-2+ This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. . 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Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. . 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. . 3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. . THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. trexio-2.2.3/helpers-debian/README.source0000664000175100017510000000100314314565753015025 00000000000000libtrexio for Debian ------------------- TREXIO distribution tarballs contain the source code required to build the C library and the Fortran module based on the ISO_C_BINDING. The build system is Autotools and follows the common installation path, i.e. ./autogeh.sh && ./configure && make && make install For details about the development version (i.e. compiling from the GitHub repository clone) contact the upstream maintainers. -- Evgeny Tue, 27 Sep 2022 10:34:39 +0200 trexio-2.2.3/helpers-debian/changelog0000664000175100017510000000024714314565753014531 00000000000000libtrexio (2.2.1-1) UNRELEASED; urgency=medium * Initial release (Closes: #1020772) -- Evgeny Tue, 27 Sep 2022 10:34:39 +0200 trexio-2.2.3/helpers-debian/rules0000775000175100017510000000066514314565753013743 00000000000000#!/usr/bin/make -f # output every command that modifies files on the build system. #export DH_VERBOSE = 1 # see FEATURE AREAS in dpkg-buildflags(1) #export DEB_BUILD_MAINT_OPTIONS = hardening=+all # see ENVIRONMENT in dpkg-buildflags(1) # package maintainers to append CFLAGS #export DEB_CFLAGS_MAINT_APPEND = -Wall -pedantic # package maintainers to append LDFLAGS #export DEB_LDFLAGS_MAINT_APPEND = -Wl,--as-needed %: dh $@ trexio-2.2.3/helpers-debian/libtrexio0.install0000664000175100017510000000002414314565753016321 00000000000000usr/lib/*/lib*.so.* trexio-2.2.3/helpers-debian/compat0000664000175100017510000000000314314565753014053 0000000000000011 trexio-2.2.3/helpers-debian/source/0000775000175100017510000000000014314565753014234 500000000000000trexio-2.2.3/helpers-debian/source/local-options0000664000175100017510000000005414314565753016661 00000000000000#abort-on-upstream-changes #unapply-patches trexio-2.2.3/helpers-debian/source/format0000664000175100017510000000001414314565753015362 000000000000003.0 (quilt) trexio-2.2.3/helpers-debian/libtrexio-dev.install0000664000175100017510000000010714314565753017017 00000000000000usr/include/* usr/lib/*/lib*.so usr/lib/*/lib*.a usr/lib/*/pkgconfig/* trexio-2.2.3/pkgconfig/0000775000175100017510000000000014315264001012000 500000000000000trexio-2.2.3/pkgconfig/trexio.pc.in0000664000175100017510000000051714277417245014207 00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ includedir=@includedir@ libdir=@libdir@ Name: @PACKAGE_NAME@ Description: TREX Input/Output library URL: https://github.com/trex-coe/trexio Version: @PACKAGE_VERSION@ Cflags: -I${includedir} Libs: -L${libdir} -ltrexio Libs.private: @LIBS@ Requires: @PKG_HDF5@ Requires.private: @PKG_HDF5@ trexio-2.2.3/build-config/0000775000175100017510000000000014315264001012373 500000000000000trexio-2.2.3/build-config/missing0000755000175100017510000001533614277417306013737 00000000000000#! /bin/sh # Common wrapper for a few potentially missing GNU programs. scriptversion=2018-03-07.03; # UTC # Copyright (C) 1996-2018 Free Software Foundation, Inc. # Originally written by Fran,cois Pinard , 1996. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by 'PROGRAMS ARGS'. object Object file output by 'PROGRAMS ARGS'. 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We # parameterize here, but still list the modes in the big case below, # to make depend.m4 easier to write. Note that we *cannot* use a case # here, because this file can only contain one case statement. if test "$depmode" = hp; then # HP compiler uses -M and no extra arg. gccflag=-M depmode=gcc fi if test "$depmode" = dashXmstdout; then # This is just like dashmstdout with a different argument. dashmflag=-xM depmode=dashmstdout fi cygpath_u="cygpath -u -f -" if test "$depmode" = msvcmsys; then # This is just like msvisualcpp but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvisualcpp fi if test "$depmode" = msvc7msys; then # This is just like msvc7 but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvc7 fi if test "$depmode" = xlc; then # IBM C/C++ Compilers xlc/xlC can output gcc-like dependency information. gccflag=-qmakedep=gcc,-MF depmode=gcc fi case "$depmode" in gcc3) ## gcc 3 implements dependency tracking that does exactly what ## we want. Yay! Note: for some reason libtool 1.4 doesn't like ## it if -MD -MP comes after the -MF stuff. Hmm. ## Unfortunately, FreeBSD c89 acceptance of flags depends upon ## the command line argument order; so add the flags where they ## appear in depend2.am. Note that the slowdown incurred here ## affects only configure: in makefiles, %FASTDEP% shortcuts this. for arg do case $arg in -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; *) set fnord "$@" "$arg" ;; esac shift # fnord shift # $arg done "$@" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi mv "$tmpdepfile" "$depfile" ;; gcc) ## Note that this doesn't just cater to obsosete pre-3.x GCC compilers. ## but also to in-use compilers like IMB xlc/xlC and the HP C compiler. ## (see the conditional assignment to $gccflag above). ## There are various ways to get dependency output from gcc. Here's ## why we pick this rather obscure method: ## - Don't want to use -MD because we'd like the dependencies to end ## up in a subdir. Having to rename by hand is ugly. ## (We might end up doing this anyway to support other compilers.) ## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like ## -MM, not -M (despite what the docs say). Also, it might not be ## supported by the other compilers which use the 'gcc' depmode. ## - Using -M directly means running the compiler twice (even worse ## than renaming). if test -z "$gccflag"; then gccflag=-MD, fi "$@" -Wp,"$gccflag$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" # The second -e expression handles DOS-style file names with drive # letters. sed -e 's/^[^:]*: / /' \ -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" ## This next piece of magic avoids the "deleted header file" problem. ## The problem is that when a header file which appears in a .P file ## is deleted, the dependency causes make to die (because there is ## typically no way to rebuild the header). We avoid this by adding ## dummy dependencies for each header file. Too bad gcc doesn't do ## this for us directly. ## Some versions of gcc put a space before the ':'. On the theory ## that the space means something, we add a space to the output as ## well. hp depmode also adds that space, but also prefixes the VPATH ## to the object. Take care to not repeat it in the output. ## Some versions of the HPUX 10.20 sed can't process this invocation ## correctly. Breaking it into two sed invocations is a workaround. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^\\$//' -e '/^$/d' -e "s|.*$object$||" -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; sgi) if test "$libtool" = yes; then "$@" "-Wp,-MDupdate,$tmpdepfile" else "$@" -MDupdate "$tmpdepfile" fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" if test -f "$tmpdepfile"; then # yes, the sourcefile depend on other files echo "$object : \\" > "$depfile" # Clip off the initial element (the dependent). Don't try to be # clever and replace this with sed code, as IRIX sed won't handle # lines with more than a fixed number of characters (4096 in # IRIX 6.2 sed, 8192 in IRIX 6.5). We also remove comment lines; # the IRIX cc adds comments like '#:fec' to the end of the # dependency line. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' \ | tr "$nl" ' ' >> "$depfile" echo >> "$depfile" # The second pass generates a dummy entry for each header file. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" ;; xlc) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; aix) # The C for AIX Compiler uses -M and outputs the dependencies # in a .u file. In older versions, this file always lives in the # current directory. Also, the AIX compiler puts '$object:' at the # start of each line; $object doesn't have directory information. # Version 6 uses the directory in both cases. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.u tmpdepfile2=$base.u tmpdepfile3=$dir.libs/$base.u "$@" -Wc,-M else tmpdepfile1=$dir$base.u tmpdepfile2=$dir$base.u tmpdepfile3=$dir$base.u "$@" -M fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" do test -f "$tmpdepfile" && break done aix_post_process_depfile ;; tcc) # tcc (Tiny C Compiler) understand '-MD -MF file' since version 0.9.26 # FIXME: That version still under development at the moment of writing. # Make that this statement remains true also for stable, released # versions. # It will wrap lines (doesn't matter whether long or short) with a # trailing '\', as in: # # foo.o : \ # foo.c \ # foo.h \ # # It will put a trailing '\' even on the last line, and will use leading # spaces rather than leading tabs (at least since its commit 0394caf7 # "Emit spaces for -MD"). "$@" -MD -MF "$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each non-empty line is of the form 'foo.o : \' or ' dep.h \'. # We have to change lines of the first kind to '$object: \'. sed -e "s|.*:|$object :|" < "$tmpdepfile" > "$depfile" # And for each line of the second kind, we have to emit a 'dep.h:' # dummy dependency, to avoid the deleted-header problem. sed -n -e 's|^ *\(.*\) *\\$|\1:|p' < "$tmpdepfile" >> "$depfile" rm -f "$tmpdepfile" ;; ## The order of this option in the case statement is important, since the ## shell code in configure will try each of these formats in the order ## listed in this file. A plain '-MD' option would be understood by many ## compilers, so we must ensure this comes after the gcc and icc options. pgcc) # Portland's C compiler understands '-MD'. # Will always output deps to 'file.d' where file is the root name of the # source file under compilation, even if file resides in a subdirectory. # The object file name does not affect the name of the '.d' file. # pgcc 10.2 will output # foo.o: sub/foo.c sub/foo.h # and will wrap long lines using '\' : # foo.o: sub/foo.c ... \ # sub/foo.h ... \ # ... set_dir_from "$object" # Use the source, not the object, to determine the base name, since # that's sadly what pgcc will do too. set_base_from "$source" tmpdepfile=$base.d # For projects that build the same source file twice into different object # files, the pgcc approach of using the *source* file root name can cause # problems in parallel builds. Use a locking strategy to avoid stomping on # the same $tmpdepfile. lockdir=$base.d-lock trap " echo '$0: caught signal, cleaning up...' >&2 rmdir '$lockdir' exit 1 " 1 2 13 15 numtries=100 i=$numtries while test $i -gt 0; do # mkdir is a portable test-and-set. if mkdir "$lockdir" 2>/dev/null; then # This process acquired the lock. "$@" -MD stat=$? # Release the lock. rmdir "$lockdir" break else # If the lock is being held by a different process, wait # until the winning process is done or we timeout. while test -d "$lockdir" && test $i -gt 0; do sleep 1 i=`expr $i - 1` done fi i=`expr $i - 1` done trap - 1 2 13 15 if test $i -le 0; then echo "$0: failed to acquire lock after $numtries attempts" >&2 echo "$0: check lockdir '$lockdir'" >&2 exit 1 fi if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each line is of the form `foo.o: dependent.h', # or `foo.o: dep1.h dep2.h \', or ` dep3.h dep4.h \'. # Do two passes, one to just change these to # `$object: dependent.h' and one to simply `dependent.h:'. sed "s,^[^:]*:,$object :," < "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process this invocation # correctly. Breaking it into two sed invocations is a workaround. sed 's,^[^:]*: \(.*\)$,\1,;s/^\\$//;/^$/d;/:$/d' < "$tmpdepfile" \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp2) # The "hp" stanza above does not work with aCC (C++) and HP's ia64 # compilers, which have integrated preprocessors. 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See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # This file is maintained in Automake, please report # bugs to or send patches to # . # Make unconditional expansion of undefined variables an error. 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HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "$sc_cpu_version" in 523) HP_ARCH=hppa1.0 ;; # CPU_PA_RISC1_0 528) HP_ARCH=hppa1.1 ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "$sc_kernel_bits" in 32) HP_ARCH=hppa2.0n ;; 64) HP_ARCH=hppa2.0w ;; '') HP_ARCH=hppa2.0 ;; # HP-UX 10.20 esac ;; esac fi if [ "$HP_ARCH" = "" ]; then eval "$set_cc_for_build" sed 's/^ //' << EOF > "$dummy.c" #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS="" $CC_FOR_BUILD -o "$dummy" "$dummy.c" 2>/dev/null) && HP_ARCH=`"$dummy"` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ "$HP_ARCH" = hppa2.0w ] then eval "$set_cc_for_build" # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS="" $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH=hppa2.0w else HP_ARCH=hppa64 fi fi echo "$HP_ARCH"-hp-hpux"$HPUX_REV" exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo "$UNAME_RELEASE"|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux"$HPUX_REV" exit ;; 3050*:HI-UX:*:*) eval "$set_cc_for_build" sed 's/^ //' << EOF > "$dummy.c" #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o "$dummy" "$dummy.c" && SYSTEM_NAME=`"$dummy"` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:*) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:*) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo "$UNAME_MACHINE"-unknown-osf1mk else echo "$UNAME_MACHINE"-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos"$UNAME_RELEASE" | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo "$UNAME_MACHINE"-cray-unicos"$UNAME_RELEASE" \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos"$UNAME_RELEASE" | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk"$UNAME_RELEASE" | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos"$UNAME_RELEASE" | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp"$UNAME_RELEASE" | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr ABCDEFGHIJKLMNOPQRSTUVWXYZ abcdefghijklmnopqrstuvwxyz` FUJITSU_SYS=`uname -p | tr ABCDEFGHIJKLMNOPQRSTUVWXYZ abcdefghijklmnopqrstuvwxyz | sed -e 's/\///'` FUJITSU_REL=`echo "$UNAME_RELEASE" | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr ABCDEFGHIJKLMNOPQRSTUVWXYZ abcdefghijklmnopqrstuvwxyz | sed -e 's/\///'` FUJITSU_REL=`echo "$UNAME_RELEASE" | tr ABCDEFGHIJKLMNOPQRSTUVWXYZ abcdefghijklmnopqrstuvwxyz | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo "$UNAME_MACHINE"-pc-bsdi"$UNAME_RELEASE" exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi"$UNAME_RELEASE" exit ;; *:BSD/OS:*:*) echo "$UNAME_MACHINE"-unknown-bsdi"$UNAME_RELEASE" exit ;; *:FreeBSD:*:*) UNAME_PROCESSOR=`/usr/bin/uname -p` case "$UNAME_PROCESSOR" in amd64) UNAME_PROCESSOR=x86_64 ;; i386) UNAME_PROCESSOR=i586 ;; esac echo "$UNAME_PROCESSOR"-unknown-freebsd"`echo "$UNAME_RELEASE"|sed -e 's/[-(].*//'`" exit ;; i*:CYGWIN*:*) echo "$UNAME_MACHINE"-pc-cygwin exit ;; *:MINGW64*:*) echo "$UNAME_MACHINE"-pc-mingw64 exit ;; *:MINGW*:*) echo "$UNAME_MACHINE"-pc-mingw32 exit ;; *:MSYS*:*) echo "$UNAME_MACHINE"-pc-msys exit ;; i*:PW*:*) echo "$UNAME_MACHINE"-pc-pw32 exit ;; *:Interix*:*) case "$UNAME_MACHINE" in x86) echo i586-pc-interix"$UNAME_RELEASE" exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix"$UNAME_RELEASE" exit ;; IA64) echo ia64-unknown-interix"$UNAME_RELEASE" exit ;; esac ;; i*:UWIN*:*) echo "$UNAME_MACHINE"-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-unknown-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-unknown-solaris2"`echo "$UNAME_RELEASE"|sed -e 's/[^.]*//'`" exit ;; *:GNU:*:*) # the GNU system echo "`echo "$UNAME_MACHINE"|sed -e 's,[-/].*$,,'`-unknown-$LIBC`echo "$UNAME_RELEASE"|sed -e 's,/.*$,,'`" exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo "$UNAME_MACHINE-unknown-`echo "$UNAME_SYSTEM" | sed 's,^[^/]*/,,' | tr "[:upper:]" "[:lower:]"``echo "$UNAME_RELEASE"|sed -e 's/[-(].*//'`-$LIBC" exit ;; i*86:Minix:*:*) echo "$UNAME_MACHINE"-pc-minix exit ;; aarch64:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; aarch64_be:Linux:*:*) UNAME_MACHINE=aarch64_be echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC=gnulibc1 ; fi echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; arc:Linux:*:* | arceb:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; arm*:Linux:*:*) eval "$set_cc_for_build" if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" else if echo __ARM_PCS_VFP | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_PCS_VFP then echo "$UNAME_MACHINE"-unknown-linux-"$LIBC"eabi else echo "$UNAME_MACHINE"-unknown-linux-"$LIBC"eabihf fi fi exit ;; avr32*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; cris:Linux:*:*) echo "$UNAME_MACHINE"-axis-linux-"$LIBC" exit ;; crisv32:Linux:*:*) echo "$UNAME_MACHINE"-axis-linux-"$LIBC" exit ;; e2k:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; frv:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; hexagon:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; i*86:Linux:*:*) echo "$UNAME_MACHINE"-pc-linux-"$LIBC" exit ;; ia64:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; k1om:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; m32r*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; m68*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval "$set_cc_for_build" sed 's/^ //' << EOF > "$dummy.c" #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval "`$CC_FOR_BUILD -E "$dummy.c" 2>/dev/null | grep '^CPU'`" test "x$CPU" != x && { echo "$CPU-unknown-linux-$LIBC"; exit; } ;; mips64el:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; openrisc*:Linux:*:*) echo or1k-unknown-linux-"$LIBC" exit ;; or32:Linux:*:* | or1k*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; padre:Linux:*:*) echo sparc-unknown-linux-"$LIBC" exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-"$LIBC" exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-"$LIBC" ;; PA8*) echo hppa2.0-unknown-linux-"$LIBC" ;; *) echo hppa-unknown-linux-"$LIBC" ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-"$LIBC" exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-"$LIBC" exit ;; ppc64le:Linux:*:*) echo powerpc64le-unknown-linux-"$LIBC" exit ;; ppcle:Linux:*:*) echo powerpcle-unknown-linux-"$LIBC" exit ;; riscv32:Linux:*:* | riscv64:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo "$UNAME_MACHINE"-ibm-linux-"$LIBC" exit ;; sh64*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; sh*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; tile*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; vax:Linux:*:*) echo "$UNAME_MACHINE"-dec-linux-"$LIBC" exit ;; x86_64:Linux:*:*) if objdump -f /bin/sh | grep -q elf32-x86-64; then echo "$UNAME_MACHINE"-pc-linux-"$LIBC"x32 else echo "$UNAME_MACHINE"-pc-linux-"$LIBC" fi exit ;; xtensa*:Linux:*:*) echo "$UNAME_MACHINE"-unknown-linux-"$LIBC" exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo "$UNAME_MACHINE"-pc-sysv4.2uw"$UNAME_VERSION" exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo "$UNAME_MACHINE"-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo "$UNAME_MACHINE"-unknown-stop exit ;; i*86:atheos:*:*) echo "$UNAME_MACHINE"-unknown-atheos exit ;; i*86:syllable:*:*) echo "$UNAME_MACHINE"-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos"$UNAME_RELEASE" exit ;; i*86:*DOS:*:*) echo "$UNAME_MACHINE"-pc-msdosdjgpp exit ;; i*86:*:4.*:*) UNAME_REL=`echo "$UNAME_RELEASE" | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo "$UNAME_MACHINE"-univel-sysv"$UNAME_REL" else echo "$UNAME_MACHINE"-pc-sysv"$UNAME_REL" fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo "$UNAME_MACHINE-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}{$UNAME_VERSION}" exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo "$UNAME_MACHINE"-pc-sco"$UNAME_REL" else echo "$UNAME_MACHINE"-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configure will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv"$UNAME_RELEASE" # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv"$UNAME_RELEASE" # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3"$OS_REL"; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3"$OS_REL"; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3"$OS_REL"; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3"$OS_REL"; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3"$OS_REL"; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos"$UNAME_RELEASE" exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos"$UNAME_RELEASE" exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos"$UNAME_RELEASE" exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos"$UNAME_RELEASE" exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv"$UNAME_RELEASE" exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo "$UNAME_MACHINE"-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo "$UNAME_MACHINE"-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux"$UNAME_RELEASE" exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv"$UNAME_RELEASE" else echo mips-unknown-sysv"$UNAME_RELEASE" fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; x86_64:Haiku:*:*) echo x86_64-unknown-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux"$UNAME_RELEASE" exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux"$UNAME_RELEASE" exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux"$UNAME_RELEASE" exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux"$UNAME_RELEASE" exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux"$UNAME_RELEASE" exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux"$UNAME_RELEASE" exit ;; SX-ACE:SUPER-UX:*:*) echo sxace-nec-superux"$UNAME_RELEASE" exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody"$UNAME_RELEASE" exit ;; *:Rhapsody:*:*) echo "$UNAME_MACHINE"-apple-rhapsody"$UNAME_RELEASE" exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown eval "$set_cc_for_build" if test "$UNAME_PROCESSOR" = unknown ; then UNAME_PROCESSOR=powerpc fi if test "`echo "$UNAME_RELEASE" | sed -e 's/\..*//'`" -le 10 ; then if [ "$CC_FOR_BUILD" != no_compiler_found ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS="" $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then case $UNAME_PROCESSOR in i386) UNAME_PROCESSOR=x86_64 ;; powerpc) UNAME_PROCESSOR=powerpc64 ;; esac fi # On 10.4-10.6 one might compile for PowerPC via gcc -arch ppc if (echo '#ifdef __POWERPC__'; echo IS_PPC; echo '#endif') | \ (CCOPTS="" $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_PPC >/dev/null then UNAME_PROCESSOR=powerpc fi fi elif test "$UNAME_PROCESSOR" = i386 ; then # Avoid executing cc on OS X 10.9, as it ships with a stub # that puts up a graphical alert prompting to install # developer tools. Any system running Mac OS X 10.7 or # later (Darwin 11 and later) is required to have a 64-bit # processor. This is not true of the ARM version of Darwin # that Apple uses in portable devices. UNAME_PROCESSOR=x86_64 fi echo "$UNAME_PROCESSOR"-apple-darwin"$UNAME_RELEASE" exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = x86; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo "$UNAME_PROCESSOR"-"$UNAME_MACHINE"-nto-qnx"$UNAME_RELEASE" exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NEO-*:NONSTOP_KERNEL:*:*) echo neo-tandem-nsk"$UNAME_RELEASE" exit ;; NSE-*:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk"$UNAME_RELEASE" exit ;; NSR-*:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk"$UNAME_RELEASE" exit ;; NSV-*:NONSTOP_KERNEL:*:*) echo nsv-tandem-nsk"$UNAME_RELEASE" exit ;; NSX-*:NONSTOP_KERNEL:*:*) echo nsx-tandem-nsk"$UNAME_RELEASE" exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo "$UNAME_MACHINE"-"$UNAME_SYSTEM"-"$UNAME_RELEASE" exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = 386; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo "$UNAME_MACHINE"-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux"$UNAME_RELEASE" exit ;; *:DragonFly:*:*) echo "$UNAME_MACHINE"-unknown-dragonfly"`echo "$UNAME_RELEASE"|sed -e 's/[-(].*//'`" exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "$UNAME_MACHINE" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo "$UNAME_MACHINE"-pc-skyos"`echo "$UNAME_RELEASE" | sed -e 's/ .*$//'`" exit ;; i*86:rdos:*:*) echo "$UNAME_MACHINE"-pc-rdos exit ;; i*86:AROS:*:*) echo "$UNAME_MACHINE"-pc-aros exit ;; x86_64:VMkernel:*:*) echo "$UNAME_MACHINE"-unknown-esx exit ;; amd64:Isilon\ OneFS:*:*) echo x86_64-unknown-onefs exit ;; esac echo "$0: unable to guess system type" >&2 case "$UNAME_MACHINE:$UNAME_SYSTEM" in mips:Linux | mips64:Linux) # If we got here on MIPS GNU/Linux, output extra information. cat >&2 <&2 </dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = "$UNAME_MACHINE" UNAME_RELEASE = "$UNAME_RELEASE" UNAME_SYSTEM = "$UNAME_SYSTEM" UNAME_VERSION = "$UNAME_VERSION" EOF exit 1 # Local variables: # eval: (add-hook 'write-file-functions 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: trexio-2.2.3/build-config/config.sub0000755000175100017510000010645014277417306014321 00000000000000#! /bin/sh # Configuration validation subroutine script. # Copyright 1992-2018 Free Software Foundation, Inc. timestamp='2018-02-22' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see . # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that # program. This Exception is an additional permission under section 7 # of the GNU General Public License, version 3 ("GPLv3"). # Please send patches to . # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # https://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS or ALIAS Canonicalize a configuration name. Options: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright 1992-2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" exit 1 ;; *local*) # First pass through any local machine types. echo "$1" exit ;; * ) break ;; esac done case $# in 0) echo "$me: missing argument$help" >&2 exit 1;; 1) ;; *) echo "$me: too many arguments$help" >&2 exit 1;; esac # Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any). # Here we must recognize all the valid KERNEL-OS combinations. maybe_os=`echo "$1" | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'` case $maybe_os in nto-qnx* | linux-gnu* | linux-android* | linux-dietlibc | linux-newlib* | \ linux-musl* | linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \ knetbsd*-gnu* | netbsd*-gnu* | netbsd*-eabi* | \ kopensolaris*-gnu* | cloudabi*-eabi* | \ storm-chaos* | os2-emx* | rtmk-nova*) os=-$maybe_os basic_machine=`echo "$1" | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'` ;; android-linux) os=-linux-android basic_machine=`echo "$1" | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'`-unknown ;; *) basic_machine=`echo "$1" | sed 's/-[^-]*$//'` if [ "$basic_machine" != "$1" ] then os=`echo "$1" | sed 's/.*-/-/'` else os=; fi ;; esac ### Let's recognize common machines as not being operating systems so ### that things like config.sub decstation-3100 work. We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray | -microblaze*) os= basic_machine=$1 ;; -bluegene*) os=-cnk ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo "$1" | sed -e 's/86-.*/86-pc/'` ;; -lynx*178) os=-lynxos178 ;; -lynx*5) os=-lynxos5 ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo "$1" | sed -e 's/86-.*/86-sequent/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | aarch64 | aarch64_be \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arceb \ | arm | arm[bl]e | arme[lb] | armv[2-8] | armv[3-8][lb] | armv7[arm] \ | avr | avr32 \ | ba \ | be32 | be64 \ | bfin \ | c4x | c8051 | clipper \ | d10v | d30v | dlx | dsp16xx \ | e2k | epiphany \ | fido | fr30 | frv | ft32 \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | hexagon \ | i370 | i860 | i960 | ia16 | ia64 \ | ip2k | iq2000 \ | k1om \ | le32 | le64 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | microblazeel | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa32r6 | mipsisa32r6el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64r6 | mipsisa64r6el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipsr5900 | mipsr5900el \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nds32 | nds32le | nds32be \ | nios | nios2 | nios2eb | nios2el \ | ns16k | ns32k \ | open8 | or1k | or1knd | or32 \ | pdp10 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle \ | pru \ | pyramid \ | riscv32 | riscv64 \ | rl78 | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[234]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu \ | tahoe | tic4x | tic54x | tic55x | tic6x | tic80 | tron \ | ubicom32 \ | v850 | v850e | v850e1 | v850e2 | v850es | v850e2v3 \ | visium \ | wasm32 \ | x86 | xc16x | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; c54x) basic_machine=tic54x-unknown ;; c55x) basic_machine=tic55x-unknown ;; c6x) basic_machine=tic6x-unknown ;; leon|leon[3-9]) basic_machine=sparc-$basic_machine ;; m6811 | m68hc11 | m6812 | m68hc12 | m68hcs12x | nvptx | picochip) basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65) ;; ms1) basic_machine=mt-unknown ;; strongarm | thumb | xscale) basic_machine=arm-unknown ;; xgate) basic_machine=$basic_machine-unknown os=-none ;; xscaleeb) basic_machine=armeb-unknown ;; xscaleel) basic_machine=armel-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`"$1"\': machine \`"$basic_machine"\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | aarch64-* | aarch64_be-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* | arceb-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | ba-* \ | be32-* | be64-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* \ | c8051-* | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | e2k-* | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | hexagon-* \ | i*86-* | i860-* | i960-* | ia16-* | ia64-* \ | ip2k-* | iq2000-* \ | k1om-* \ | le32-* | le64-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* \ | microblaze-* | microblazeel-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa32r6-* | mipsisa32r6el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64r6-* | mipsisa64r6el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipsr5900-* | mipsr5900el-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nds32-* | nds32le-* | nds32be-* \ | nios-* | nios2-* | nios2eb-* | nios2el-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | open8-* \ | or1k*-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* \ | pru-* \ | pyramid-* \ | riscv32-* | riscv64-* \ | rl78-* | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | sv1-* | sx*-* \ | tahoe-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tile*-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | v850e1-* | v850es-* | v850e2-* | v850e2v3-* \ | vax-* \ | visium-* \ | wasm32-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-pc os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo "$basic_machine" | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; asmjs) basic_machine=asmjs-unknown ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo "$basic_machine" | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c54x-*) basic_machine=tic54x-`echo "$basic_machine" | sed 's/^[^-]*-//'` ;; c55x-*) basic_machine=tic55x-`echo "$basic_machine" | sed 's/^[^-]*-//'` ;; c6x-*) basic_machine=tic6x-`echo "$basic_machine" | sed 's/^[^-]*-//'` ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; 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ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; 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PROGRAM=libtool PACKAGE=libtool VERSION="2.4.6 Debian-2.4.6-14" package_revision=2.4.6 ## ------ ## ## Usage. ## ## ------ ## # Run './libtool --help' for help with using this script from the # command line. ## ------------------------------- ## ## User overridable command paths. ## ## ------------------------------- ## # After configure completes, it has a better idea of some of the # shell tools we need than the defaults used by the functions shared # with bootstrap, so set those here where they can still be over- # ridden by the user, but otherwise take precedence. : ${AUTOCONF="autoconf"} : ${AUTOMAKE="automake"} ## -------------------------- ## ## Source external libraries. ## ## -------------------------- ## # Much of our low-level functionality needs to be sourced from external # libraries, which are installed to $pkgauxdir. # Set a version string for this script. scriptversion=2015-01-20.17; # UTC # General shell script boiler plate, and helper functions. # Written by Gary V. Vaughan, 2004 # Copyright (C) 2004-2015 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # As a special exception to the GNU General Public License, if you distribute # this file as part of a program or library that is built using GNU Libtool, # you may include this file under the same distribution terms that you use # for the rest of that program. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNES FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # Evaluate this file near the top of your script to gain access to # the functions and variables defined here: # # . `echo "$0" | ${SED-sed} 's|[^/]*$||'`/build-aux/funclib.sh # # If you need to override any of the default environment variable # settings, do that before evaluating this file. ## -------------------- ## ## Shell normalisation. ## ## -------------------- ## # Some shells need a little help to be as Bourne compatible as possible. # Before doing anything else, make sure all that help has been provided! DUALCASE=1; export DUALCASE # for MKS sh if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then : emulate sh NULLCMD=: # Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which # is contrary to our usage. Disable this feature. alias -g '${1+"$@"}'='"$@"' setopt NO_GLOB_SUBST else case `(set -o) 2>/dev/null` in *posix*) set -o posix ;; esac fi # NLS nuisances: We save the old values in case they are required later. _G_user_locale= _G_safe_locale= for _G_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test set = \"\${$_G_var+set}\"; then save_$_G_var=\$$_G_var $_G_var=C export $_G_var _G_user_locale=\"$_G_var=\\\$save_\$_G_var; \$_G_user_locale\" _G_safe_locale=\"$_G_var=C; \$_G_safe_locale\" fi" done # CDPATH. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH # Make sure IFS has a sensible default sp=' ' nl=' ' IFS="$sp $nl" # There are apparently some retarded systems that use ';' as a PATH separator! if test "${PATH_SEPARATOR+set}" != set; then PATH_SEPARATOR=: (PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && { (PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 || PATH_SEPARATOR=';' } fi ## ------------------------- ## ## Locate command utilities. ## ## ------------------------- ## # func_executable_p FILE # ---------------------- # Check that FILE is an executable regular file. func_executable_p () { test -f "$1" && test -x "$1" } # func_path_progs PROGS_LIST CHECK_FUNC [PATH] # -------------------------------------------- # Search for either a program that responds to --version with output # containing "GNU", or else returned by CHECK_FUNC otherwise, by # trying all the directories in PATH with each of the elements of # PROGS_LIST. # # CHECK_FUNC should accept the path to a candidate program, and # set $func_check_prog_result if it truncates its output less than # $_G_path_prog_max characters. func_path_progs () { _G_progs_list=$1 _G_check_func=$2 _G_PATH=${3-"$PATH"} _G_path_prog_max=0 _G_path_prog_found=false _G_save_IFS=$IFS; IFS=${PATH_SEPARATOR-:} for _G_dir in $_G_PATH; do IFS=$_G_save_IFS test -z "$_G_dir" && _G_dir=. for _G_prog_name in $_G_progs_list; do for _exeext in '' .EXE; do _G_path_prog=$_G_dir/$_G_prog_name$_exeext func_executable_p "$_G_path_prog" || continue case `"$_G_path_prog" --version 2>&1` in *GNU*) func_path_progs_result=$_G_path_prog _G_path_prog_found=: ;; *) $_G_check_func $_G_path_prog func_path_progs_result=$func_check_prog_result ;; esac $_G_path_prog_found && break 3 done done done IFS=$_G_save_IFS test -z "$func_path_progs_result" && { echo "no acceptable sed could be found in \$PATH" >&2 exit 1 } } # We want to be able to use the functions in this file before configure # has figured out where the best binaries are kept, which means we have # to search for them ourselves - except when the results are already set # where we skip the searches. # Unless the user overrides by setting SED, search the path for either GNU # sed, or the sed that truncates its output the least. test -z "$SED" && { _G_sed_script=s/aaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaa/bbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbb/ for _G_i in 1 2 3 4 5 6 7; do _G_sed_script=$_G_sed_script$nl$_G_sed_script done echo "$_G_sed_script" 2>/dev/null | sed 99q >conftest.sed _G_sed_script= func_check_prog_sed () { _G_path_prog=$1 _G_count=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo '' >> conftest.nl "$_G_path_prog" -f conftest.sed conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "sed gsed" func_check_prog_sed $PATH:/usr/xpg4/bin rm -f conftest.sed SED=$func_path_progs_result } # Unless the user overrides by setting GREP, search the path for either GNU # grep, or the grep that truncates its output the least. test -z "$GREP" && { func_check_prog_grep () { _G_path_prog=$1 _G_count=0 _G_path_prog_max=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo 'GREP' >> conftest.nl "$_G_path_prog" -e 'GREP$' -e '-(cannot match)-' conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "grep ggrep" func_check_prog_grep $PATH:/usr/xpg4/bin GREP=$func_path_progs_result } ## ------------------------------- ## ## User overridable command paths. ## ## ------------------------------- ## # All uppercase variable names are used for environment variables. These # variables can be overridden by the user before calling a script that # uses them if a suitable command of that name is not already available # in the command search PATH. : ${CP="cp -f"} : ${ECHO="printf %s\n"} : ${EGREP="$GREP -E"} : ${FGREP="$GREP -F"} : ${LN_S="ln -s"} : ${MAKE="make"} : ${MKDIR="mkdir"} : ${MV="mv -f"} : ${RM="rm -f"} : ${SHELL="${CONFIG_SHELL-/bin/sh}"} ## -------------------- ## ## Useful sed snippets. ## ## -------------------- ## sed_dirname='s|/[^/]*$||' sed_basename='s|^.*/||' # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='s|\([`"$\\]\)|\\\1|g' # Same as above, but do not quote variable references. sed_double_quote_subst='s/\(["`\\]\)/\\\1/g' # Sed substitution that turns a string into a regex matching for the # string literally. sed_make_literal_regex='s|[].[^$\\*\/]|\\&|g' # Sed substitution that converts a w32 file name or path # that contains forward slashes, into one that contains # (escaped) backslashes. A very naive implementation. sed_naive_backslashify='s|\\\\*|\\|g;s|/|\\|g;s|\\|\\\\|g' # Re-'\' parameter expansions in output of sed_double_quote_subst that # were '\'-ed in input to the same. If an odd number of '\' preceded a # '$' in input to sed_double_quote_subst, that '$' was protected from # expansion. Since each input '\' is now two '\'s, look for any number # of runs of four '\'s followed by two '\'s and then a '$'. '\' that '$'. _G_bs='\\' _G_bs2='\\\\' _G_bs4='\\\\\\\\' _G_dollar='\$' sed_double_backslash="\ s/$_G_bs4/&\\ /g s/^$_G_bs2$_G_dollar/$_G_bs&/ s/\\([^$_G_bs]\\)$_G_bs2$_G_dollar/\\1$_G_bs2$_G_bs$_G_dollar/g s/\n//g" ## ----------------- ## ## Global variables. ## ## ----------------- ## # Except for the global variables explicitly listed below, the following # functions in the '^func_' namespace, and the '^require_' namespace # variables initialised in the 'Resource management' section, sourcing # this file will not pollute your global namespace with anything # else. There's no portable way to scope variables in Bourne shell # though, so actually running these functions will sometimes place # results into a variable named after the function, and often use # temporary variables in the '^_G_' namespace. If you are careful to # avoid using those namespaces casually in your sourcing script, things # should continue to work as you expect. And, of course, you can freely # overwrite any of the functions or variables defined here before # calling anything to customize them. EXIT_SUCCESS=0 EXIT_FAILURE=1 EXIT_MISMATCH=63 # $? = 63 is used to indicate version mismatch to missing. EXIT_SKIP=77 # $? = 77 is used to indicate a skipped test to automake. # Allow overriding, eg assuming that you follow the convention of # putting '$debug_cmd' at the start of all your functions, you can get # bash to show function call trace with: # # debug_cmd='echo "${FUNCNAME[0]} $*" >&2' bash your-script-name debug_cmd=${debug_cmd-":"} exit_cmd=: # By convention, finish your script with: # # exit $exit_status # # so that you can set exit_status to non-zero if you want to indicate # something went wrong during execution without actually bailing out at # the point of failure. exit_status=$EXIT_SUCCESS # Work around backward compatibility issue on IRIX 6.5. On IRIX 6.4+, sh # is ksh but when the shell is invoked as "sh" and the current value of # the _XPG environment variable is not equal to 1 (one), the special # positional parameter $0, within a function call, is the name of the # function. progpath=$0 # The name of this program. progname=`$ECHO "$progpath" |$SED "$sed_basename"` # Make sure we have an absolute progpath for reexecution: case $progpath in [\\/]*|[A-Za-z]:\\*) ;; *[\\/]*) progdir=`$ECHO "$progpath" |$SED "$sed_dirname"` progdir=`cd "$progdir" && pwd` progpath=$progdir/$progname ;; *) _G_IFS=$IFS IFS=${PATH_SEPARATOR-:} for progdir in $PATH; do IFS=$_G_IFS test -x "$progdir/$progname" && break done IFS=$_G_IFS test -n "$progdir" || progdir=`pwd` progpath=$progdir/$progname ;; esac ## ----------------- ## ## Standard options. ## ## ----------------- ## # The following options affect the operation of the functions defined # below, and should be set appropriately depending on run-time para- # meters passed on the command line. opt_dry_run=false opt_quiet=false opt_verbose=false # Categories 'all' and 'none' are always available. Append any others # you will pass as the first argument to func_warning from your own # code. warning_categories= # By default, display warnings according to 'opt_warning_types'. Set # 'warning_func' to ':' to elide all warnings, or func_fatal_error to # treat the next displayed warning as a fatal error. warning_func=func_warn_and_continue # Set to 'all' to display all warnings, 'none' to suppress all # warnings, or a space delimited list of some subset of # 'warning_categories' to display only the listed warnings. opt_warning_types=all ## -------------------- ## ## Resource management. ## ## -------------------- ## # This section contains definitions for functions that each ensure a # particular resource (a file, or a non-empty configuration variable for # example) is available, and if appropriate to extract default values # from pertinent package files. Call them using their associated # 'require_*' variable to ensure that they are executed, at most, once. # # It's entirely deliberate that calling these functions can set # variables that don't obey the namespace limitations obeyed by the rest # of this file, in order that that they be as useful as possible to # callers. # require_term_colors # ------------------- # Allow display of bold text on terminals that support it. require_term_colors=func_require_term_colors func_require_term_colors () { $debug_cmd test -t 1 && { # COLORTERM and USE_ANSI_COLORS environment variables take # precedence, because most terminfo databases neglect to describe # whether color sequences are supported. test -n "${COLORTERM+set}" && : ${USE_ANSI_COLORS="1"} if test 1 = "$USE_ANSI_COLORS"; then # Standard ANSI escape sequences tc_reset='' tc_bold=''; tc_standout='' tc_red=''; tc_green='' tc_blue=''; tc_cyan='' else # Otherwise trust the terminfo database after all. test -n "`tput sgr0 2>/dev/null`" && { tc_reset=`tput sgr0` test -n "`tput bold 2>/dev/null`" && tc_bold=`tput bold` tc_standout=$tc_bold test -n "`tput smso 2>/dev/null`" && tc_standout=`tput smso` test -n "`tput setaf 1 2>/dev/null`" && tc_red=`tput setaf 1` test -n "`tput setaf 2 2>/dev/null`" && tc_green=`tput setaf 2` test -n "`tput setaf 4 2>/dev/null`" && tc_blue=`tput setaf 4` test -n "`tput setaf 5 2>/dev/null`" && tc_cyan=`tput setaf 5` } fi } require_term_colors=: } ## ----------------- ## ## Function library. ## ## ----------------- ## # This section contains a variety of useful functions to call in your # scripts. Take note of the portable wrappers for features provided by # some modern shells, which will fall back to slower equivalents on # less featureful shells. # func_append VAR VALUE # --------------------- # Append VALUE onto the existing contents of VAR. # We should try to minimise forks, especially on Windows where they are # unreasonably slow, so skip the feature probes when bash or zsh are # being used: if test set = "${BASH_VERSION+set}${ZSH_VERSION+set}"; then : ${_G_HAVE_ARITH_OP="yes"} : ${_G_HAVE_XSI_OPS="yes"} # The += operator was introduced in bash 3.1 case $BASH_VERSION in [12].* | 3.0 | 3.0*) ;; *) : ${_G_HAVE_PLUSEQ_OP="yes"} ;; esac fi # _G_HAVE_PLUSEQ_OP # Can be empty, in which case the shell is probed, "yes" if += is # useable or anything else if it does not work. test -z "$_G_HAVE_PLUSEQ_OP" \ && (eval 'x=a; x+=" b"; test "a b" = "$x"') 2>/dev/null \ && _G_HAVE_PLUSEQ_OP=yes if test yes = "$_G_HAVE_PLUSEQ_OP" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_append () { $debug_cmd eval "$1+=\$2" }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_append () { $debug_cmd eval "$1=\$$1\$2" } fi # func_append_quoted VAR VALUE # ---------------------------- # Quote VALUE and append to the end of shell variable VAR, separated # by a space. if test yes = "$_G_HAVE_PLUSEQ_OP"; then eval 'func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1+=\\ \$func_quote_for_eval_result" }' else func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1=\$$1\\ \$func_quote_for_eval_result" } fi # func_append_uniq VAR VALUE # -------------------------- # Append unique VALUE onto the existing contents of VAR, assuming # entries are delimited by the first character of VALUE. For example: # # func_append_uniq options " --another-option option-argument" # # will only append to $options if " --another-option option-argument " # is not already present somewhere in $options already (note spaces at # each end implied by leading space in second argument). func_append_uniq () { $debug_cmd eval _G_current_value='`$ECHO $'$1'`' _G_delim=`expr "$2" : '\(.\)'` case $_G_delim$_G_current_value$_G_delim in *"$2$_G_delim"*) ;; *) func_append "$@" ;; esac } # func_arith TERM... # ------------------ # Set func_arith_result to the result of evaluating TERMs. test -z "$_G_HAVE_ARITH_OP" \ && (eval 'test 2 = $(( 1 + 1 ))') 2>/dev/null \ && _G_HAVE_ARITH_OP=yes if test yes = "$_G_HAVE_ARITH_OP"; then eval 'func_arith () { $debug_cmd func_arith_result=$(( $* )) }' else func_arith () { $debug_cmd func_arith_result=`expr "$@"` } fi # func_basename FILE # ------------------ # Set func_basename_result to FILE with everything up to and including # the last / stripped. if test yes = "$_G_HAVE_XSI_OPS"; then # If this shell supports suffix pattern removal, then use it to avoid # forking. Hide the definitions single quotes in case the shell chokes # on unsupported syntax... _b='func_basename_result=${1##*/}' _d='case $1 in */*) func_dirname_result=${1%/*}$2 ;; * ) func_dirname_result=$3 ;; esac' else # ...otherwise fall back to using sed. _b='func_basename_result=`$ECHO "$1" |$SED "$sed_basename"`' _d='func_dirname_result=`$ECHO "$1" |$SED "$sed_dirname"` if test "X$func_dirname_result" = "X$1"; then func_dirname_result=$3 else func_append func_dirname_result "$2" fi' fi eval 'func_basename () { $debug_cmd '"$_b"' }' # func_dirname FILE APPEND NONDIR_REPLACEMENT # ------------------------------------------- # Compute the dirname of FILE. If nonempty, add APPEND to the result, # otherwise set result to NONDIR_REPLACEMENT. eval 'func_dirname () { $debug_cmd '"$_d"' }' # func_dirname_and_basename FILE APPEND NONDIR_REPLACEMENT # -------------------------------------------------------- # Perform func_basename and func_dirname in a single function # call: # dirname: Compute the dirname of FILE. If nonempty, # add APPEND to the result, otherwise set result # to NONDIR_REPLACEMENT. # value returned in "$func_dirname_result" # basename: Compute filename of FILE. # value retuned in "$func_basename_result" # For efficiency, we do not delegate to the functions above but instead # duplicate the functionality here. eval 'func_dirname_and_basename () { $debug_cmd '"$_b"' '"$_d"' }' # func_echo ARG... # ---------------- # Echo program name prefixed message. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname: $_G_line" done IFS=$func_echo_IFS } # func_echo_all ARG... # -------------------- # Invoke $ECHO with all args, space-separated. func_echo_all () { $ECHO "$*" } # func_echo_infix_1 INFIX ARG... # ------------------------------ # Echo program name, followed by INFIX on the first line, with any # additional lines not showing INFIX. func_echo_infix_1 () { $debug_cmd $require_term_colors _G_infix=$1; shift _G_indent=$_G_infix _G_prefix="$progname: $_G_infix: " _G_message=$* # Strip color escape sequences before counting printable length for _G_tc in "$tc_reset" "$tc_bold" "$tc_standout" "$tc_red" "$tc_green" "$tc_blue" "$tc_cyan" do test -n "$_G_tc" && { _G_esc_tc=`$ECHO "$_G_tc" | $SED "$sed_make_literal_regex"` _G_indent=`$ECHO "$_G_indent" | $SED "s|$_G_esc_tc||g"` } done _G_indent="$progname: "`echo "$_G_indent" | $SED 's|.| |g'`" " ## exclude from sc_prohibit_nested_quotes func_echo_infix_1_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_infix_1_IFS $ECHO "$_G_prefix$tc_bold$_G_line$tc_reset" >&2 _G_prefix=$_G_indent done IFS=$func_echo_infix_1_IFS } # func_error ARG... # ----------------- # Echo program name prefixed message to standard error. func_error () { $debug_cmd $require_term_colors func_echo_infix_1 " $tc_standout${tc_red}error$tc_reset" "$*" >&2 } # func_fatal_error ARG... # ----------------------- # Echo program name prefixed message to standard error, and exit. func_fatal_error () { $debug_cmd func_error "$*" exit $EXIT_FAILURE } # func_grep EXPRESSION FILENAME # ----------------------------- # Check whether EXPRESSION matches any line of FILENAME, without output. func_grep () { $debug_cmd $GREP "$1" "$2" >/dev/null 2>&1 } # func_len STRING # --------------- # Set func_len_result to the length of STRING. STRING may not # start with a hyphen. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_len () { $debug_cmd func_len_result=${#1} }' else func_len () { $debug_cmd func_len_result=`expr "$1" : ".*" 2>/dev/null || echo $max_cmd_len` } fi # func_mkdir_p DIRECTORY-PATH # --------------------------- # Make sure the entire path to DIRECTORY-PATH is available. func_mkdir_p () { $debug_cmd _G_directory_path=$1 _G_dir_list= if test -n "$_G_directory_path" && test : != "$opt_dry_run"; then # Protect directory names starting with '-' case $_G_directory_path in -*) _G_directory_path=./$_G_directory_path ;; esac # While some portion of DIR does not yet exist... while test ! -d "$_G_directory_path"; do # ...make a list in topmost first order. Use a colon delimited # list incase some portion of path contains whitespace. _G_dir_list=$_G_directory_path:$_G_dir_list # If the last portion added has no slash in it, the list is done case $_G_directory_path in */*) ;; *) break ;; esac # ...otherwise throw away the child directory and loop _G_directory_path=`$ECHO "$_G_directory_path" | $SED -e "$sed_dirname"` done _G_dir_list=`$ECHO "$_G_dir_list" | $SED 's|:*$||'` func_mkdir_p_IFS=$IFS; IFS=: for _G_dir in $_G_dir_list; do IFS=$func_mkdir_p_IFS # mkdir can fail with a 'File exist' error if two processes # try to create one of the directories concurrently. Don't # stop in that case! $MKDIR "$_G_dir" 2>/dev/null || : done IFS=$func_mkdir_p_IFS # Bail out if we (or some other process) failed to create a directory. test -d "$_G_directory_path" || \ func_fatal_error "Failed to create '$1'" fi } # func_mktempdir [BASENAME] # ------------------------- # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, BASENAME is the basename for that directory. func_mktempdir () { $debug_cmd _G_template=${TMPDIR-/tmp}/${1-$progname} if test : = "$opt_dry_run"; then # Return a directory name, but don't create it in dry-run mode _G_tmpdir=$_G_template-$$ else # If mktemp works, use that first and foremost _G_tmpdir=`mktemp -d "$_G_template-XXXXXXXX" 2>/dev/null` if test ! -d "$_G_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race _G_tmpdir=$_G_template-${RANDOM-0}$$ func_mktempdir_umask=`umask` umask 0077 $MKDIR "$_G_tmpdir" umask $func_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$_G_tmpdir" || \ func_fatal_error "cannot create temporary directory '$_G_tmpdir'" fi $ECHO "$_G_tmpdir" } # func_normal_abspath PATH # ------------------------ # Remove doubled-up and trailing slashes, "." path components, # and cancel out any ".." path components in PATH after making # it an absolute path. func_normal_abspath () { $debug_cmd # These SED scripts presuppose an absolute path with a trailing slash. _G_pathcar='s|^/\([^/]*\).*$|\1|' _G_pathcdr='s|^/[^/]*||' _G_removedotparts=':dotsl s|/\./|/|g t dotsl s|/\.$|/|' _G_collapseslashes='s|/\{1,\}|/|g' _G_finalslash='s|/*$|/|' # Start from root dir and reassemble the path. func_normal_abspath_result= func_normal_abspath_tpath=$1 func_normal_abspath_altnamespace= case $func_normal_abspath_tpath in "") # Empty path, that just means $cwd. func_stripname '' '/' "`pwd`" func_normal_abspath_result=$func_stripname_result return ;; # The next three entries are used to spot a run of precisely # two leading slashes without using negated character classes; # we take advantage of case's first-match behaviour. ///*) # Unusual form of absolute path, do nothing. ;; //*) # Not necessarily an ordinary path; POSIX reserves leading '//' # and for example Cygwin uses it to access remote file shares # over CIFS/SMB, so we conserve a leading double slash if found. func_normal_abspath_altnamespace=/ ;; /*) # Absolute path, do nothing. ;; *) # Relative path, prepend $cwd. func_normal_abspath_tpath=`pwd`/$func_normal_abspath_tpath ;; esac # Cancel out all the simple stuff to save iterations. We also want # the path to end with a slash for ease of parsing, so make sure # there is one (and only one) here. func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_removedotparts" -e "$_G_collapseslashes" -e "$_G_finalslash"` while :; do # Processed it all yet? if test / = "$func_normal_abspath_tpath"; then # If we ascended to the root using ".." the result may be empty now. if test -z "$func_normal_abspath_result"; then func_normal_abspath_result=/ fi break fi func_normal_abspath_tcomponent=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcar"` func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcdr"` # Figure out what to do with it case $func_normal_abspath_tcomponent in "") # Trailing empty path component, ignore it. ;; ..) # Parent dir; strip last assembled component from result. func_dirname "$func_normal_abspath_result" func_normal_abspath_result=$func_dirname_result ;; *) # Actual path component, append it. func_append func_normal_abspath_result "/$func_normal_abspath_tcomponent" ;; esac done # Restore leading double-slash if one was found on entry. func_normal_abspath_result=$func_normal_abspath_altnamespace$func_normal_abspath_result } # func_notquiet ARG... # -------------------- # Echo program name prefixed message only when not in quiet mode. func_notquiet () { $debug_cmd $opt_quiet || func_echo ${1+"$@"} # A bug in bash halts the script if the last line of a function # fails when set -e is in force, so we need another command to # work around that: : } # func_relative_path SRCDIR DSTDIR # -------------------------------- # Set func_relative_path_result to the relative path from SRCDIR to DSTDIR. func_relative_path () { $debug_cmd func_relative_path_result= func_normal_abspath "$1" func_relative_path_tlibdir=$func_normal_abspath_result func_normal_abspath "$2" func_relative_path_tbindir=$func_normal_abspath_result # Ascend the tree starting from libdir while :; do # check if we have found a prefix of bindir case $func_relative_path_tbindir in $func_relative_path_tlibdir) # found an exact match func_relative_path_tcancelled= break ;; $func_relative_path_tlibdir*) # found a matching prefix func_stripname "$func_relative_path_tlibdir" '' "$func_relative_path_tbindir" func_relative_path_tcancelled=$func_stripname_result if test -z "$func_relative_path_result"; then func_relative_path_result=. fi break ;; *) func_dirname $func_relative_path_tlibdir func_relative_path_tlibdir=$func_dirname_result if test -z "$func_relative_path_tlibdir"; then # Have to descend all the way to the root! func_relative_path_result=../$func_relative_path_result func_relative_path_tcancelled=$func_relative_path_tbindir break fi func_relative_path_result=../$func_relative_path_result ;; esac done # Now calculate path; take care to avoid doubling-up slashes. func_stripname '' '/' "$func_relative_path_result" func_relative_path_result=$func_stripname_result func_stripname '/' '/' "$func_relative_path_tcancelled" if test -n "$func_stripname_result"; then func_append func_relative_path_result "/$func_stripname_result" fi # Normalisation. If bindir is libdir, return '.' else relative path. if test -n "$func_relative_path_result"; then func_stripname './' '' "$func_relative_path_result" func_relative_path_result=$func_stripname_result fi test -n "$func_relative_path_result" || func_relative_path_result=. : } # func_quote_for_eval ARG... # -------------------------- # Aesthetically quote ARGs to be evaled later. # This function returns two values: # i) func_quote_for_eval_result # double-quoted, suitable for a subsequent eval # ii) func_quote_for_eval_unquoted_result # has all characters that are still active within double # quotes backslashified. func_quote_for_eval () { $debug_cmd func_quote_for_eval_unquoted_result= func_quote_for_eval_result= while test 0 -lt $#; do case $1 in *[\\\`\"\$]*) _G_unquoted_arg=`printf '%s\n' "$1" |$SED "$sed_quote_subst"` ;; *) _G_unquoted_arg=$1 ;; esac if test -n "$func_quote_for_eval_unquoted_result"; then func_append func_quote_for_eval_unquoted_result " $_G_unquoted_arg" else func_append func_quote_for_eval_unquoted_result "$_G_unquoted_arg" fi case $_G_unquoted_arg in # Double-quote args containing shell metacharacters to delay # word splitting, command substitution and variable expansion # for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_quoted_arg=\"$_G_unquoted_arg\" ;; *) _G_quoted_arg=$_G_unquoted_arg ;; esac if test -n "$func_quote_for_eval_result"; then func_append func_quote_for_eval_result " $_G_quoted_arg" else func_append func_quote_for_eval_result "$_G_quoted_arg" fi shift done } # func_quote_for_expand ARG # ------------------------- # Aesthetically quote ARG to be evaled later; same as above, # but do not quote variable references. func_quote_for_expand () { $debug_cmd case $1 in *[\\\`\"]*) _G_arg=`$ECHO "$1" | $SED \ -e "$sed_double_quote_subst" -e "$sed_double_backslash"` ;; *) _G_arg=$1 ;; esac case $_G_arg in # Double-quote args containing shell metacharacters to delay # word splitting and command substitution for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_arg=\"$_G_arg\" ;; esac func_quote_for_expand_result=$_G_arg } # func_stripname PREFIX SUFFIX NAME # --------------------------------- # strip PREFIX and SUFFIX from NAME, and store in func_stripname_result. # PREFIX and SUFFIX must not contain globbing or regex special # characters, hashes, percent signs, but SUFFIX may contain a leading # dot (in which case that matches only a dot). if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_stripname () { $debug_cmd # pdksh 5.2.14 does not do ${X%$Y} correctly if both X and Y are # positional parameters, so assign one to ordinary variable first. func_stripname_result=$3 func_stripname_result=${func_stripname_result#"$1"} func_stripname_result=${func_stripname_result%"$2"} }' else func_stripname () { $debug_cmd case $2 in .*) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%\\\\$2\$%%"`;; *) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%$2\$%%"`;; esac } fi # func_show_eval CMD [FAIL_EXP] # ----------------------------- # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. func_show_eval () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} func_quote_for_expand "$_G_cmd" eval "func_notquiet $func_quote_for_expand_result" $opt_dry_run || { eval "$_G_cmd" _G_status=$? if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_show_eval_locale CMD [FAIL_EXP] # ------------------------------------ # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. Use the saved locale for evaluation. func_show_eval_locale () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} $opt_quiet || { func_quote_for_expand "$_G_cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || { eval "$_G_user_locale $_G_cmd" _G_status=$? eval "$_G_safe_locale" if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_tr_sh # ---------- # Turn $1 into a string suitable for a shell variable name. # Result is stored in $func_tr_sh_result. All characters # not in the set a-zA-Z0-9_ are replaced with '_'. Further, # if $1 begins with a digit, a '_' is prepended as well. func_tr_sh () { $debug_cmd case $1 in [0-9]* | *[!a-zA-Z0-9_]*) func_tr_sh_result=`$ECHO "$1" | $SED -e 's/^\([0-9]\)/_\1/' -e 's/[^a-zA-Z0-9_]/_/g'` ;; * ) func_tr_sh_result=$1 ;; esac } # func_verbose ARG... # ------------------- # Echo program name prefixed message in verbose mode only. func_verbose () { $debug_cmd $opt_verbose && func_echo "$*" : } # func_warn_and_continue ARG... # ----------------------------- # Echo program name prefixed warning message to standard error. func_warn_and_continue () { $debug_cmd $require_term_colors func_echo_infix_1 "${tc_red}warning$tc_reset" "$*" >&2 } # func_warning CATEGORY ARG... # ---------------------------- # Echo program name prefixed warning message to standard error. Warning # messages can be filtered according to CATEGORY, where this function # elides messages where CATEGORY is not listed in the global variable # 'opt_warning_types'. func_warning () { $debug_cmd # CATEGORY must be in the warning_categories list! case " $warning_categories " in *" $1 "*) ;; *) func_internal_error "invalid warning category '$1'" ;; esac _G_category=$1 shift case " $opt_warning_types " in *" $_G_category "*) $warning_func ${1+"$@"} ;; esac } # func_sort_ver VER1 VER2 # ----------------------- # 'sort -V' is not generally available. # Note this deviates from the version comparison in automake # in that it treats 1.5 < 1.5.0, and treats 1.4.4a < 1.4-p3a # but this should suffice as we won't be specifying old # version formats or redundant trailing .0 in bootstrap.conf. # If we did want full compatibility then we should probably # use m4_version_compare from autoconf. func_sort_ver () { $debug_cmd printf '%s\n%s\n' "$1" "$2" \ | sort -t. -k 1,1n -k 2,2n -k 3,3n -k 4,4n -k 5,5n -k 6,6n -k 7,7n -k 8,8n -k 9,9n } # func_lt_ver PREV CURR # --------------------- # Return true if PREV and CURR are in the correct order according to # func_sort_ver, otherwise false. Use it like this: # # func_lt_ver "$prev_ver" "$proposed_ver" || func_fatal_error "..." func_lt_ver () { $debug_cmd test "x$1" = x`func_sort_ver "$1" "$2" | $SED 1q` } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: #! /bin/sh # Set a version string for this script. scriptversion=2015-10-07.11; # UTC # A portable, pluggable option parser for Bourne shell. # Written by Gary V. Vaughan, 2010 # Copyright (C) 2010-2015 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # This file is a library for parsing options in your shell scripts along # with assorted other useful supporting features that you can make use # of too. # # For the simplest scripts you might need only: # # #!/bin/sh # . relative/path/to/funclib.sh # . relative/path/to/options-parser # scriptversion=1.0 # func_options ${1+"$@"} # eval set dummy "$func_options_result"; shift # ...rest of your script... # # In order for the '--version' option to work, you will need to have a # suitably formatted comment like the one at the top of this file # starting with '# Written by ' and ending with '# warranty; '. # # For '-h' and '--help' to work, you will also need a one line # description of your script's purpose in a comment directly above the # '# Written by ' line, like the one at the top of this file. # # The default options also support '--debug', which will turn on shell # execution tracing (see the comment above debug_cmd below for another # use), and '--verbose' and the func_verbose function to allow your script # to display verbose messages only when your user has specified # '--verbose'. # # After sourcing this file, you can plug processing for additional # options by amending the variables from the 'Configuration' section # below, and following the instructions in the 'Option parsing' # section further down. ## -------------- ## ## Configuration. ## ## -------------- ## # You should override these variables in your script after sourcing this # file so that they reflect the customisations you have added to the # option parser. # The usage line for option parsing errors and the start of '-h' and # '--help' output messages. You can embed shell variables for delayed # expansion at the time the message is displayed, but you will need to # quote other shell meta-characters carefully to prevent them being # expanded when the contents are evaled. usage='$progpath [OPTION]...' # Short help message in response to '-h' and '--help'. Add to this or # override it after sourcing this library to reflect the full set of # options your script accepts. usage_message="\ --debug enable verbose shell tracing -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -v, --verbose verbosely report processing --version print version information and exit -h, --help print short or long help message and exit " # Additional text appended to 'usage_message' in response to '--help'. long_help_message=" Warning categories include: 'all' show all warnings 'none' turn off all the warnings 'error' warnings are treated as fatal errors" # Help message printed before fatal option parsing errors. fatal_help="Try '\$progname --help' for more information." ## ------------------------- ## ## Hook function management. ## ## ------------------------- ## # This section contains functions for adding, removing, and running hooks # to the main code. A hook is just a named list of of function, that can # be run in order later on. # func_hookable FUNC_NAME # ----------------------- # Declare that FUNC_NAME will run hooks added with # 'func_add_hook FUNC_NAME ...'. func_hookable () { $debug_cmd func_append hookable_fns " $1" } # func_add_hook FUNC_NAME HOOK_FUNC # --------------------------------- # Request that FUNC_NAME call HOOK_FUNC before it returns. FUNC_NAME must # first have been declared "hookable" by a call to 'func_hookable'. func_add_hook () { $debug_cmd case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not accept hook functions." ;; esac eval func_append ${1}_hooks '" $2"' } # func_remove_hook FUNC_NAME HOOK_FUNC # ------------------------------------ # Remove HOOK_FUNC from the list of functions called by FUNC_NAME. func_remove_hook () { $debug_cmd eval ${1}_hooks='`$ECHO "\$'$1'_hooks" |$SED "s| '$2'||"`' } # func_run_hooks FUNC_NAME [ARG]... # --------------------------------- # Run all hook functions registered to FUNC_NAME. # It is assumed that the list of hook functions contains nothing more # than a whitespace-delimited list of legal shell function names, and # no effort is wasted trying to catch shell meta-characters or preserve # whitespace. func_run_hooks () { $debug_cmd _G_rc_run_hooks=false case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not support hook funcions.n" ;; esac eval _G_hook_fns=\$$1_hooks; shift for _G_hook in $_G_hook_fns; do if eval $_G_hook '"$@"'; then # store returned options list back into positional # parameters for next 'cmd' execution. eval _G_hook_result=\$${_G_hook}_result eval set dummy "$_G_hook_result"; shift _G_rc_run_hooks=: fi done $_G_rc_run_hooks && func_run_hooks_result=$_G_hook_result } ## --------------- ## ## Option parsing. ## ## --------------- ## # In order to add your own option parsing hooks, you must accept the # full positional parameter list in your hook function, you may remove/edit # any options that you action, and then pass back the remaining unprocessed # options in '_result', escaped suitably for # 'eval'. In this case you also must return $EXIT_SUCCESS to let the # hook's caller know that it should pay attention to # '_result'. Returning $EXIT_FAILURE signalizes that # arguments are left untouched by the hook and therefore caller will ignore the # result variable. # # Like this: # # my_options_prep () # { # $debug_cmd # # # Extend the existing usage message. # usage_message=$usage_message' # -s, --silent don'\''t print informational messages # ' # # No change in '$@' (ignored completely by this hook). There is # # no need to do the equivalent (but slower) action: # # func_quote_for_eval ${1+"$@"} # # my_options_prep_result=$func_quote_for_eval_result # false # } # func_add_hook func_options_prep my_options_prep # # # my_silent_option () # { # $debug_cmd # # args_changed=false # # # Note that for efficiency, we parse as many options as we can # # recognise in a loop before passing the remainder back to the # # caller on the first unrecognised argument we encounter. # while test $# -gt 0; do # opt=$1; shift # case $opt in # --silent|-s) opt_silent=: # args_changed=: # ;; # # Separate non-argument short options: # -s*) func_split_short_opt "$_G_opt" # set dummy "$func_split_short_opt_name" \ # "-$func_split_short_opt_arg" ${1+"$@"} # shift # args_changed=: # ;; # *) # Make sure the first unrecognised option "$_G_opt" # # is added back to "$@", we could need that later # # if $args_changed is true. # set dummy "$_G_opt" ${1+"$@"}; shift; break ;; # esac # done # # if $args_changed; then # func_quote_for_eval ${1+"$@"} # my_silent_option_result=$func_quote_for_eval_result # fi # # $args_changed # } # func_add_hook func_parse_options my_silent_option # # # my_option_validation () # { # $debug_cmd # # $opt_silent && $opt_verbose && func_fatal_help "\ # '--silent' and '--verbose' options are mutually exclusive." # # false # } # func_add_hook func_validate_options my_option_validation # # You'll also need to manually amend $usage_message to reflect the extra # options you parse. It's preferable to append if you can, so that # multiple option parsing hooks can be added safely. # func_options_finish [ARG]... # ---------------------------- # Finishing the option parse loop (call 'func_options' hooks ATM). func_options_finish () { $debug_cmd _G_func_options_finish_exit=false if func_run_hooks func_options ${1+"$@"}; then func_options_finish_result=$func_run_hooks_result _G_func_options_finish_exit=: fi $_G_func_options_finish_exit } # func_options [ARG]... # --------------------- # All the functions called inside func_options are hookable. See the # individual implementations for details. func_hookable func_options func_options () { $debug_cmd _G_rc_options=false for my_func in options_prep parse_options validate_options options_finish do if eval func_$my_func '${1+"$@"}'; then eval _G_res_var='$'"func_${my_func}_result" eval set dummy "$_G_res_var" ; shift _G_rc_options=: fi done # Save modified positional parameters for caller. As a top-level # options-parser function we always need to set the 'func_options_result' # variable (regardless the $_G_rc_options value). if $_G_rc_options; then func_options_result=$_G_res_var else func_quote_for_eval ${1+"$@"} func_options_result=$func_quote_for_eval_result fi $_G_rc_options } # func_options_prep [ARG]... # -------------------------- # All initialisations required before starting the option parse loop. # Note that when calling hook functions, we pass through the list of # positional parameters. If a hook function modifies that list, and # needs to propagate that back to rest of this script, then the complete # modified list must be put in 'func_run_hooks_result' before # returning $EXIT_SUCCESS (otherwise $EXIT_FAILURE is returned). func_hookable func_options_prep func_options_prep () { $debug_cmd # Option defaults: opt_verbose=false opt_warning_types= _G_rc_options_prep=false if func_run_hooks func_options_prep ${1+"$@"}; then _G_rc_options_prep=: # save modified positional parameters for caller func_options_prep_result=$func_run_hooks_result fi $_G_rc_options_prep } # func_parse_options [ARG]... # --------------------------- # The main option parsing loop. func_hookable func_parse_options func_parse_options () { $debug_cmd func_parse_options_result= _G_rc_parse_options=false # this just eases exit handling while test $# -gt 0; do # Defer to hook functions for initial option parsing, so they # get priority in the event of reusing an option name. if func_run_hooks func_parse_options ${1+"$@"}; then eval set dummy "$func_run_hooks_result"; shift _G_rc_parse_options=: fi # Break out of the loop if we already parsed every option. test $# -gt 0 || break _G_match_parse_options=: _G_opt=$1 shift case $_G_opt in --debug|-x) debug_cmd='set -x' func_echo "enabling shell trace mode" $debug_cmd ;; --no-warnings|--no-warning|--no-warn) set dummy --warnings none ${1+"$@"} shift ;; --warnings|--warning|-W) if test $# = 0 && func_missing_arg $_G_opt; then _G_rc_parse_options=: break fi case " $warning_categories $1" in *" $1 "*) # trailing space prevents matching last $1 above func_append_uniq opt_warning_types " $1" ;; *all) opt_warning_types=$warning_categories ;; *none) opt_warning_types=none warning_func=: ;; *error) opt_warning_types=$warning_categories warning_func=func_fatal_error ;; *) func_fatal_error \ "unsupported warning category: '$1'" ;; esac shift ;; --verbose|-v) opt_verbose=: ;; --version) func_version ;; -\?|-h) func_usage ;; --help) func_help ;; # Separate optargs to long options (plugins may need this): --*=*) func_split_equals "$_G_opt" set dummy "$func_split_equals_lhs" \ "$func_split_equals_rhs" ${1+"$@"} shift ;; # Separate optargs to short options: -W*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "$func_split_short_opt_arg" ${1+"$@"} shift ;; # Separate non-argument short options: -\?*|-h*|-v*|-x*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "-$func_split_short_opt_arg" ${1+"$@"} shift ;; --) _G_rc_parse_options=: ; break ;; -*) func_fatal_help "unrecognised option: '$_G_opt'" ;; *) set dummy "$_G_opt" ${1+"$@"}; shift _G_match_parse_options=false break ;; esac $_G_match_parse_options && _G_rc_parse_options=: done if $_G_rc_parse_options; then # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} func_parse_options_result=$func_quote_for_eval_result fi $_G_rc_parse_options } # func_validate_options [ARG]... # ------------------------------ # Perform any sanity checks on option settings and/or unconsumed # arguments. func_hookable func_validate_options func_validate_options () { $debug_cmd _G_rc_validate_options=false # Display all warnings if -W was not given. test -n "$opt_warning_types" || opt_warning_types=" $warning_categories" if func_run_hooks func_validate_options ${1+"$@"}; then # save modified positional parameters for caller func_validate_options_result=$func_run_hooks_result _G_rc_validate_options=: fi # Bail if the options were screwed! $exit_cmd $EXIT_FAILURE $_G_rc_validate_options } ## ----------------- ## ## Helper functions. ## ## ----------------- ## # This section contains the helper functions used by the rest of the # hookable option parser framework in ascii-betical order. # func_fatal_help ARG... # ---------------------- # Echo program name prefixed message to standard error, followed by # a help hint, and exit. func_fatal_help () { $debug_cmd eval \$ECHO \""Usage: $usage"\" eval \$ECHO \""$fatal_help"\" func_error ${1+"$@"} exit $EXIT_FAILURE } # func_help # --------- # Echo long help message to standard output and exit. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message" exit 0 } # func_missing_arg ARGNAME # ------------------------ # Echo program name prefixed message to standard error and set global # exit_cmd. func_missing_arg () { $debug_cmd func_error "Missing argument for '$1'." exit_cmd=exit } # func_split_equals STRING # ------------------------ # Set func_split_equals_lhs and func_split_equals_rhs shell variables after # splitting STRING at the '=' sign. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_equals () { $debug_cmd func_split_equals_lhs=${1%%=*} func_split_equals_rhs=${1#*=} test "x$func_split_equals_lhs" = "x$1" \ && func_split_equals_rhs= }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_equals () { $debug_cmd func_split_equals_lhs=`expr "x$1" : 'x\([^=]*\)'` func_split_equals_rhs= test "x$func_split_equals_lhs" = "x$1" \ || func_split_equals_rhs=`expr "x$1" : 'x[^=]*=\(.*\)$'` } fi #func_split_equals # func_split_short_opt SHORTOPT # ----------------------------- # Set func_split_short_opt_name and func_split_short_opt_arg shell # variables after splitting SHORTOPT after the 2nd character. if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_short_opt () { $debug_cmd func_split_short_opt_arg=${1#??} func_split_short_opt_name=${1%"$func_split_short_opt_arg"} }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_short_opt () { $debug_cmd func_split_short_opt_name=`expr "x$1" : 'x-\(.\)'` func_split_short_opt_arg=`expr "x$1" : 'x-.\(.*\)$'` } fi #func_split_short_opt # func_usage # ---------- # Echo short help message to standard output and exit. func_usage () { $debug_cmd func_usage_message $ECHO "Run '$progname --help |${PAGER-more}' for full usage" exit 0 } # func_usage_message # ------------------ # Echo short help message to standard output. func_usage_message () { $debug_cmd eval \$ECHO \""Usage: $usage"\" echo $SED -n 's|^# || /^Written by/{ x;p;x } h /^Written by/q' < "$progpath" echo eval \$ECHO \""$usage_message"\" } # func_version # ------------ # Echo version message to standard output and exit. func_version () { $debug_cmd printf '%s\n' "$progname $scriptversion" $SED -n ' /(C)/!b go :more /\./!{ N s|\n# | | b more } :go /^# Written by /,/# warranty; / { s|^# || s|^# *$|| s|\((C)\)[ 0-9,-]*[ ,-]\([1-9][0-9]* \)|\1 \2| p } /^# Written by / { s|^# || p } /^warranty; /q' < "$progpath" exit $? } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: # Set a version string. scriptversion='(GNU libtool) 2.4.6' # func_echo ARG... # ---------------- # Libtool also displays the current mode in messages, so override # funclib.sh func_echo with this custom definition. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname${opt_mode+: $opt_mode}: $_G_line" done IFS=$func_echo_IFS } # func_warning ARG... # ------------------- # Libtool warnings are not categorized, so override funclib.sh # func_warning with this simpler definition. func_warning () { $debug_cmd $warning_func ${1+"$@"} } ## ---------------- ## ## Options parsing. ## ## ---------------- ## # Hook in the functions to make sure our own options are parsed during # the option parsing loop. usage='$progpath [OPTION]... [MODE-ARG]...' # Short help message in response to '-h'. usage_message="Options: --config show all configuration variables --debug enable verbose shell tracing -n, --dry-run display commands without modifying any files --features display basic configuration information and exit --mode=MODE use operation mode MODE --no-warnings equivalent to '-Wnone' --preserve-dup-deps don't remove duplicate dependency libraries --quiet, --silent don't print informational messages --tag=TAG use configuration variables from tag TAG -v, --verbose print more informational messages than default --version print version information -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -h, --help, --help-all print short, long, or detailed help message " # Additional text appended to 'usage_message' in response to '--help'. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message MODE must be one of the following: clean remove files from the build directory compile compile a source file into a libtool object execute automatically set library path, then run a program finish complete the installation of libtool libraries install install libraries or executables link create a library or an executable uninstall remove libraries from an installed directory MODE-ARGS vary depending on the MODE. When passed as first option, '--mode=MODE' may be abbreviated as 'MODE' or a unique abbreviation of that. Try '$progname --help --mode=MODE' for a more detailed description of MODE. When reporting a bug, please describe a test case to reproduce it and include the following information: host-triplet: $host shell: $SHELL compiler: $LTCC compiler flags: $LTCFLAGS linker: $LD (gnu? $with_gnu_ld) version: $progname $scriptversion Debian-2.4.6-14 automake: `($AUTOMAKE --version) 2>/dev/null |$SED 1q` autoconf: `($AUTOCONF --version) 2>/dev/null |$SED 1q` Report bugs to . GNU libtool home page: . General help using GNU software: ." exit 0 } # func_lo2o OBJECT-NAME # --------------------- # Transform OBJECT-NAME from a '.lo' suffix to the platform specific # object suffix. lo2o=s/\\.lo\$/.$objext/ o2lo=s/\\.$objext\$/.lo/ if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_lo2o () { case $1 in *.lo) func_lo2o_result=${1%.lo}.$objext ;; * ) func_lo2o_result=$1 ;; esac }' # func_xform LIBOBJ-OR-SOURCE # --------------------------- # Transform LIBOBJ-OR-SOURCE from a '.o' or '.c' (or otherwise) # suffix to a '.lo' libtool-object suffix. eval 'func_xform () { func_xform_result=${1%.*}.lo }' else # ...otherwise fall back to using sed. func_lo2o () { func_lo2o_result=`$ECHO "$1" | $SED "$lo2o"` } func_xform () { func_xform_result=`$ECHO "$1" | $SED 's|\.[^.]*$|.lo|'` } fi # func_fatal_configuration ARG... # ------------------------------- # Echo program name prefixed message to standard error, followed by # a configuration failure hint, and exit. func_fatal_configuration () { func__fatal_error ${1+"$@"} \ "See the $PACKAGE documentation for more information." \ "Fatal configuration error." } # func_config # ----------- # Display the configuration for all the tags in this script. func_config () { re_begincf='^# ### BEGIN LIBTOOL' re_endcf='^# ### END LIBTOOL' # Default configuration. $SED "1,/$re_begincf CONFIG/d;/$re_endcf CONFIG/,\$d" < "$progpath" # Now print the configurations for the tags. for tagname in $taglist; do $SED -n "/$re_begincf TAG CONFIG: $tagname\$/,/$re_endcf TAG CONFIG: $tagname\$/p" < "$progpath" done exit $? } # func_features # ------------- # Display the features supported by this script. func_features () { echo "host: $host" if test yes = "$build_libtool_libs"; then echo "enable shared libraries" else echo "disable shared libraries" fi if test yes = "$build_old_libs"; then echo "enable static libraries" else echo "disable static libraries" fi exit $? } # func_enable_tag TAGNAME # ----------------------- # Verify that TAGNAME is valid, and either flag an error and exit, or # enable the TAGNAME tag. We also add TAGNAME to the global $taglist # variable here. func_enable_tag () { # Global variable: tagname=$1 re_begincf="^# ### BEGIN LIBTOOL TAG CONFIG: $tagname\$" re_endcf="^# ### END LIBTOOL TAG CONFIG: $tagname\$" sed_extractcf=/$re_begincf/,/$re_endcf/p # Validate tagname. case $tagname in *[!-_A-Za-z0-9,/]*) func_fatal_error "invalid tag name: $tagname" ;; esac # Don't test for the "default" C tag, as we know it's # there but not specially marked. case $tagname in CC) ;; *) if $GREP "$re_begincf" "$progpath" >/dev/null 2>&1; then taglist="$taglist $tagname" # Evaluate the configuration. Be careful to quote the path # and the sed script, to avoid splitting on whitespace, but # also don't use non-portable quotes within backquotes within # quotes we have to do it in 2 steps: extractedcf=`$SED -n -e "$sed_extractcf" < "$progpath"` eval "$extractedcf" else func_error "ignoring unknown tag $tagname" fi ;; esac } # func_check_version_match # ------------------------ # Ensure that we are using m4 macros, and libtool script from the same # release of libtool. func_check_version_match () { if test "$package_revision" != "$macro_revision"; then if test "$VERSION" != "$macro_version"; then if test -z "$macro_version"; then cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from an older release. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from $PACKAGE $macro_version. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF fi else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, revision $package_revision, $progname: but the definition of this LT_INIT comes from revision $macro_revision. $progname: You should recreate aclocal.m4 with macros from revision $package_revision $progname: of $PACKAGE $VERSION and run autoconf again. _LT_EOF fi exit $EXIT_MISMATCH fi } # libtool_options_prep [ARG]... # ----------------------------- # Preparation for options parsed by libtool. libtool_options_prep () { $debug_mode # Option defaults: opt_config=false opt_dlopen= opt_dry_run=false opt_help=false opt_mode= opt_preserve_dup_deps=false opt_quiet=false nonopt= preserve_args= _G_rc_lt_options_prep=: # Shorthand for --mode=foo, only valid as the first argument case $1 in clean|clea|cle|cl) shift; set dummy --mode clean ${1+"$@"}; shift ;; compile|compil|compi|comp|com|co|c) shift; set dummy --mode compile ${1+"$@"}; shift ;; execute|execut|execu|exec|exe|ex|e) shift; set dummy --mode execute ${1+"$@"}; shift ;; finish|finis|fini|fin|fi|f) shift; set dummy --mode finish ${1+"$@"}; shift ;; install|instal|insta|inst|ins|in|i) shift; set dummy --mode install ${1+"$@"}; shift ;; link|lin|li|l) shift; set dummy --mode link ${1+"$@"}; shift ;; uninstall|uninstal|uninsta|uninst|unins|unin|uni|un|u) shift; set dummy --mode uninstall ${1+"$@"}; shift ;; *) _G_rc_lt_options_prep=false ;; esac if $_G_rc_lt_options_prep; then # Pass back the list of options. func_quote_for_eval ${1+"$@"} libtool_options_prep_result=$func_quote_for_eval_result fi $_G_rc_lt_options_prep } func_add_hook func_options_prep libtool_options_prep # libtool_parse_options [ARG]... # --------------------------------- # Provide handling for libtool specific options. libtool_parse_options () { $debug_cmd _G_rc_lt_parse_options=false # Perform our own loop to consume as many options as possible in # each iteration. while test $# -gt 0; do _G_match_lt_parse_options=: _G_opt=$1 shift case $_G_opt in --dry-run|--dryrun|-n) opt_dry_run=: ;; --config) func_config ;; --dlopen|-dlopen) opt_dlopen="${opt_dlopen+$opt_dlopen }$1" shift ;; --preserve-dup-deps) opt_preserve_dup_deps=: ;; --features) func_features ;; --finish) set dummy --mode finish ${1+"$@"}; shift ;; --help) opt_help=: ;; --help-all) opt_help=': help-all' ;; --mode) test $# = 0 && func_missing_arg $_G_opt && break opt_mode=$1 case $1 in # Valid mode arguments: clean|compile|execute|finish|install|link|relink|uninstall) ;; # Catch anything else as an error *) func_error "invalid argument for $_G_opt" exit_cmd=exit break ;; esac shift ;; --no-silent|--no-quiet) opt_quiet=false func_append preserve_args " $_G_opt" ;; --no-warnings|--no-warning|--no-warn) opt_warning=false func_append preserve_args " $_G_opt" ;; --no-verbose) opt_verbose=false func_append preserve_args " $_G_opt" ;; --silent|--quiet) opt_quiet=: opt_verbose=false func_append preserve_args " $_G_opt" ;; --tag) test $# = 0 && func_missing_arg $_G_opt && break opt_tag=$1 func_append preserve_args " $_G_opt $1" func_enable_tag "$1" shift ;; --verbose|-v) opt_quiet=false opt_verbose=: func_append preserve_args " $_G_opt" ;; # An option not handled by this hook function: *) set dummy "$_G_opt" ${1+"$@"} ; shift _G_match_lt_parse_options=false break ;; esac $_G_match_lt_parse_options && _G_rc_lt_parse_options=: done if $_G_rc_lt_parse_options; then # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} libtool_parse_options_result=$func_quote_for_eval_result fi $_G_rc_lt_parse_options } func_add_hook func_parse_options libtool_parse_options # libtool_validate_options [ARG]... # --------------------------------- # Perform any sanity checks on option settings and/or unconsumed # arguments. libtool_validate_options () { # save first non-option argument if test 0 -lt $#; then nonopt=$1 shift fi # preserve --debug test : = "$debug_cmd" || func_append preserve_args " --debug" case $host in # Solaris2 added to fix http://debbugs.gnu.org/cgi/bugreport.cgi?bug=16452 # see also: http://gcc.gnu.org/bugzilla/show_bug.cgi?id=59788 *cygwin* | *mingw* | *pw32* | *cegcc* | *solaris2* | *os2*) # don't eliminate duplications in $postdeps and $predeps opt_duplicate_compiler_generated_deps=: ;; *) opt_duplicate_compiler_generated_deps=$opt_preserve_dup_deps ;; esac $opt_help || { # Sanity checks first: func_check_version_match test yes != "$build_libtool_libs" \ && test yes != "$build_old_libs" \ && func_fatal_configuration "not configured to build any kind of library" # Darwin sucks eval std_shrext=\"$shrext_cmds\" # Only execute mode is allowed to have -dlopen flags. if test -n "$opt_dlopen" && test execute != "$opt_mode"; then func_error "unrecognized option '-dlopen'" $ECHO "$help" 1>&2 exit $EXIT_FAILURE fi # Change the help message to a mode-specific one. generic_help=$help help="Try '$progname --help --mode=$opt_mode' for more information." } # Pass back the unparsed argument list func_quote_for_eval ${1+"$@"} libtool_validate_options_result=$func_quote_for_eval_result } func_add_hook func_validate_options libtool_validate_options # Process options as early as possible so that --help and --version # can return quickly. func_options ${1+"$@"} eval set dummy "$func_options_result"; shift ## ----------- ## ## Main. ## ## ----------- ## magic='%%%MAGIC variable%%%' magic_exe='%%%MAGIC EXE variable%%%' # Global variables. extracted_archives= extracted_serial=0 # If this variable is set in any of the actions, the command in it # will be execed at the end. This prevents here-documents from being # left over by shells. exec_cmd= # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF $1 _LTECHO_EOF' } # func_generated_by_libtool # True iff stdin has been generated by Libtool. This function is only # a basic sanity check; it will hardly flush out determined imposters. func_generated_by_libtool_p () { $GREP "^# Generated by .*$PACKAGE" > /dev/null 2>&1 } # func_lalib_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_lalib_p () { test -f "$1" && $SED -e 4q "$1" 2>/dev/null | func_generated_by_libtool_p } # func_lalib_unsafe_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function implements the same check as func_lalib_p without # resorting to external programs. To this end, it redirects stdin and # closes it afterwards, without saving the original file descriptor. # As a safety measure, use it only where a negative result would be # fatal anyway. Works if 'file' does not exist. func_lalib_unsafe_p () { lalib_p=no if test -f "$1" && test -r "$1" && exec 5<&0 <"$1"; then for lalib_p_l in 1 2 3 4 do read lalib_p_line case $lalib_p_line in \#\ Generated\ by\ *$PACKAGE* ) lalib_p=yes; break;; esac done exec 0<&5 5<&- fi test yes = "$lalib_p" } # func_ltwrapper_script_p file # True iff FILE is a libtool wrapper script # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_script_p () { test -f "$1" && $lt_truncate_bin < "$1" 2>/dev/null | func_generated_by_libtool_p } # func_ltwrapper_executable_p file # True iff FILE is a libtool wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_executable_p () { func_ltwrapper_exec_suffix= case $1 in *.exe) ;; *) func_ltwrapper_exec_suffix=.exe ;; esac $GREP "$magic_exe" "$1$func_ltwrapper_exec_suffix" >/dev/null 2>&1 } # func_ltwrapper_scriptname file # Assumes file is an ltwrapper_executable # uses $file to determine the appropriate filename for a # temporary ltwrapper_script. func_ltwrapper_scriptname () { func_dirname_and_basename "$1" "" "." func_stripname '' '.exe' "$func_basename_result" func_ltwrapper_scriptname_result=$func_dirname_result/$objdir/${func_stripname_result}_ltshwrapper } # func_ltwrapper_p file # True iff FILE is a libtool wrapper script or wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_p () { func_ltwrapper_script_p "$1" || func_ltwrapper_executable_p "$1" } # func_execute_cmds commands fail_cmd # Execute tilde-delimited COMMANDS. # If FAIL_CMD is given, eval that upon failure. # FAIL_CMD may read-access the current command in variable CMD! func_execute_cmds () { $debug_cmd save_ifs=$IFS; IFS='~' for cmd in $1; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs func_show_eval "$cmd" "${2-:}" done IFS=$save_ifs } # func_source file # Source FILE, adding directory component if necessary. # Note that it is not necessary on cygwin/mingw to append a dot to # FILE even if both FILE and FILE.exe exist: automatic-append-.exe # behavior happens only for exec(3), not for open(2)! Also, sourcing # 'FILE.' does not work on cygwin managed mounts. func_source () { $debug_cmd case $1 in */* | *\\*) . "$1" ;; *) . "./$1" ;; esac } # func_resolve_sysroot PATH # Replace a leading = in PATH with a sysroot. Store the result into # func_resolve_sysroot_result func_resolve_sysroot () { func_resolve_sysroot_result=$1 case $func_resolve_sysroot_result in =*) func_stripname '=' '' "$func_resolve_sysroot_result" func_resolve_sysroot_result=$lt_sysroot$func_stripname_result ;; esac } # func_replace_sysroot PATH # If PATH begins with the sysroot, replace it with = and # store the result into func_replace_sysroot_result. func_replace_sysroot () { case $lt_sysroot:$1 in ?*:"$lt_sysroot"*) func_stripname "$lt_sysroot" '' "$1" func_replace_sysroot_result='='$func_stripname_result ;; *) # Including no sysroot. func_replace_sysroot_result=$1 ;; esac } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { $debug_cmd if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if $GREP "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`$SED -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case "$@ " in " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then func_echo "unable to infer tagged configuration" func_fatal_error "specify a tag with '--tag'" # else # func_verbose "using $tagname tagged configuration" fi ;; esac fi } # func_write_libtool_object output_name pic_name nonpic_name # Create a libtool object file (analogous to a ".la" file), # but don't create it if we're doing a dry run. func_write_libtool_object () { write_libobj=$1 if test yes = "$build_libtool_libs"; then write_lobj=\'$2\' else write_lobj=none fi if test yes = "$build_old_libs"; then write_oldobj=\'$3\' else write_oldobj=none fi $opt_dry_run || { cat >${write_libobj}T </dev/null` if test "$?" -eq 0 && test -n "$func_convert_core_file_wine_to_w32_tmp"; then func_convert_core_file_wine_to_w32_result=`$ECHO "$func_convert_core_file_wine_to_w32_tmp" | $SED -e "$sed_naive_backslashify"` else func_convert_core_file_wine_to_w32_result= fi fi } # end: func_convert_core_file_wine_to_w32 # func_convert_core_path_wine_to_w32 ARG # Helper function used by path conversion functions when $build is *nix, and # $host is mingw, cygwin, or some other w32 environment. Relies on a correctly # configured wine environment available, with the winepath program in $build's # $PATH. Assumes ARG has no leading or trailing path separator characters. # # ARG is path to be converted from $build format to win32. # Result is available in $func_convert_core_path_wine_to_w32_result. # Unconvertible file (directory) names in ARG are skipped; if no directory names # are convertible, then the result may be empty. func_convert_core_path_wine_to_w32 () { $debug_cmd # unfortunately, winepath doesn't convert paths, only file names func_convert_core_path_wine_to_w32_result= if test -n "$1"; then oldIFS=$IFS IFS=: for func_convert_core_path_wine_to_w32_f in $1; do IFS=$oldIFS func_convert_core_file_wine_to_w32 "$func_convert_core_path_wine_to_w32_f" if test -n "$func_convert_core_file_wine_to_w32_result"; then if test -z "$func_convert_core_path_wine_to_w32_result"; then func_convert_core_path_wine_to_w32_result=$func_convert_core_file_wine_to_w32_result else func_append func_convert_core_path_wine_to_w32_result ";$func_convert_core_file_wine_to_w32_result" fi fi done IFS=$oldIFS fi } # end: func_convert_core_path_wine_to_w32 # func_cygpath ARGS... # Wrapper around calling the cygpath program via LT_CYGPATH. This is used when # when (1) $build is *nix and Cygwin is hosted via a wine environment; or (2) # $build is MSYS and $host is Cygwin, or (3) $build is Cygwin. In case (1) or # (2), returns the Cygwin file name or path in func_cygpath_result (input # file name or path is assumed to be in w32 format, as previously converted # from $build's *nix or MSYS format). In case (3), returns the w32 file name # or path in func_cygpath_result (input file name or path is assumed to be in # Cygwin format). Returns an empty string on error. # # ARGS are passed to cygpath, with the last one being the file name or path to # be converted. # # Specify the absolute *nix (or w32) name to cygpath in the LT_CYGPATH # environment variable; do not put it in $PATH. func_cygpath () { $debug_cmd if test -n "$LT_CYGPATH" && test -f "$LT_CYGPATH"; then func_cygpath_result=`$LT_CYGPATH "$@" 2>/dev/null` if test "$?" -ne 0; then # on failure, ensure result is empty func_cygpath_result= fi else func_cygpath_result= func_error "LT_CYGPATH is empty or specifies non-existent file: '$LT_CYGPATH'" fi } #end: func_cygpath # func_convert_core_msys_to_w32 ARG # Convert file name or path ARG from MSYS format to w32 format. Return # result in func_convert_core_msys_to_w32_result. func_convert_core_msys_to_w32 () { $debug_cmd # awkward: cmd appends spaces to result func_convert_core_msys_to_w32_result=`( cmd //c echo "$1" ) 2>/dev/null | $SED -e 's/[ ]*$//' -e "$sed_naive_backslashify"` } #end: func_convert_core_msys_to_w32 # func_convert_file_check ARG1 ARG2 # Verify that ARG1 (a file name in $build format) was converted to $host # format in ARG2. Otherwise, emit an error message, but continue (resetting # func_to_host_file_result to ARG1). func_convert_file_check () { $debug_cmd if test -z "$2" && test -n "$1"; then func_error "Could not determine host file name corresponding to" func_error " '$1'" func_error "Continuing, but uninstalled executables may not work." # Fallback: func_to_host_file_result=$1 fi } # end func_convert_file_check # func_convert_path_check FROM_PATHSEP TO_PATHSEP FROM_PATH TO_PATH # Verify that FROM_PATH (a path in $build format) was converted to $host # format in TO_PATH. Otherwise, emit an error message, but continue, resetting # func_to_host_file_result to a simplistic fallback value (see below). func_convert_path_check () { $debug_cmd if test -z "$4" && test -n "$3"; then func_error "Could not determine the host path corresponding to" func_error " '$3'" func_error "Continuing, but uninstalled executables may not work." # Fallback. This is a deliberately simplistic "conversion" and # should not be "improved". See libtool.info. if test "x$1" != "x$2"; then lt_replace_pathsep_chars="s|$1|$2|g" func_to_host_path_result=`echo "$3" | $SED -e "$lt_replace_pathsep_chars"` else func_to_host_path_result=$3 fi fi } # end func_convert_path_check # func_convert_path_front_back_pathsep FRONTPAT BACKPAT REPL ORIG # Modifies func_to_host_path_result by prepending REPL if ORIG matches FRONTPAT # and appending REPL if ORIG matches BACKPAT. func_convert_path_front_back_pathsep () { $debug_cmd case $4 in $1 ) func_to_host_path_result=$3$func_to_host_path_result ;; esac case $4 in $2 ) func_append func_to_host_path_result "$3" ;; esac } # end func_convert_path_front_back_pathsep ################################################## # $build to $host FILE NAME CONVERSION FUNCTIONS # ################################################## # invoked via '$to_host_file_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # Result will be available in $func_to_host_file_result. # func_to_host_file ARG # Converts the file name ARG from $build format to $host format. Return result # in func_to_host_file_result. func_to_host_file () { $debug_cmd $to_host_file_cmd "$1" } # end func_to_host_file # func_to_tool_file ARG LAZY # converts the file name ARG from $build format to toolchain format. Return # result in func_to_tool_file_result. If the conversion in use is listed # in (the comma separated) LAZY, no conversion takes place. func_to_tool_file () { $debug_cmd case ,$2, in *,"$to_tool_file_cmd",*) func_to_tool_file_result=$1 ;; *) $to_tool_file_cmd "$1" func_to_tool_file_result=$func_to_host_file_result ;; esac } # end func_to_tool_file # func_convert_file_noop ARG # Copy ARG to func_to_host_file_result. func_convert_file_noop () { func_to_host_file_result=$1 } # end func_convert_file_noop # func_convert_file_msys_to_w32 ARG # Convert file name ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_file_result. func_convert_file_msys_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_to_host_file_result=$func_convert_core_msys_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_w32 # func_convert_file_cygwin_to_w32 ARG # Convert file name ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_file_cygwin_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # because $build is cygwin, we call "the" cygpath in $PATH; no need to use # LT_CYGPATH in this case. func_to_host_file_result=`cygpath -m "$1"` fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_cygwin_to_w32 # func_convert_file_nix_to_w32 ARG # Convert file name ARG from *nix to w32 format. Requires a wine environment # and a working winepath. Returns result in func_to_host_file_result. func_convert_file_nix_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_file_wine_to_w32 "$1" func_to_host_file_result=$func_convert_core_file_wine_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_w32 # func_convert_file_msys_to_cygwin ARG # Convert file name ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_file_msys_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_cygpath -u "$func_convert_core_msys_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_cygwin # func_convert_file_nix_to_cygwin ARG # Convert file name ARG from *nix to Cygwin format. Requires Cygwin installed # in a wine environment, working winepath, and LT_CYGPATH set. Returns result # in func_to_host_file_result. func_convert_file_nix_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # convert from *nix to w32, then use cygpath to convert from w32 to cygwin. func_convert_core_file_wine_to_w32 "$1" func_cygpath -u "$func_convert_core_file_wine_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_cygwin ############################################# # $build to $host PATH CONVERSION FUNCTIONS # ############################################# # invoked via '$to_host_path_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # The result will be available in $func_to_host_path_result. # # Path separators are also converted from $build format to $host format. If # ARG begins or ends with a path separator character, it is preserved (but # converted to $host format) on output. # # All path conversion functions are named using the following convention: # file name conversion function : func_convert_file_X_to_Y () # path conversion function : func_convert_path_X_to_Y () # where, for any given $build/$host combination the 'X_to_Y' value is the # same. If conversion functions are added for new $build/$host combinations, # the two new functions must follow this pattern, or func_init_to_host_path_cmd # will break. # func_init_to_host_path_cmd # Ensures that function "pointer" variable $to_host_path_cmd is set to the # appropriate value, based on the value of $to_host_file_cmd. to_host_path_cmd= func_init_to_host_path_cmd () { $debug_cmd if test -z "$to_host_path_cmd"; then func_stripname 'func_convert_file_' '' "$to_host_file_cmd" to_host_path_cmd=func_convert_path_$func_stripname_result fi } # func_to_host_path ARG # Converts the path ARG from $build format to $host format. Return result # in func_to_host_path_result. func_to_host_path () { $debug_cmd func_init_to_host_path_cmd $to_host_path_cmd "$1" } # end func_to_host_path # func_convert_path_noop ARG # Copy ARG to func_to_host_path_result. func_convert_path_noop () { func_to_host_path_result=$1 } # end func_convert_path_noop # func_convert_path_msys_to_w32 ARG # Convert path ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_path_result. func_convert_path_msys_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from ARG. MSYS # behavior is inconsistent here; cygpath turns them into '.;' and ';.'; # and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_msys_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_msys_to_w32 # func_convert_path_cygwin_to_w32 ARG # Convert path ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_path_cygwin_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_to_host_path_result=`cygpath -m -p "$func_to_host_path_tmp1"` func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_cygwin_to_w32 # func_convert_path_nix_to_w32 ARG # Convert path ARG from *nix to w32 format. Requires a wine environment and # a working winepath. Returns result in func_to_host_file_result. func_convert_path_nix_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_path_wine_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_nix_to_w32 # func_convert_path_msys_to_cygwin ARG # Convert path ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_path_msys_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_msys_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_msys_to_cygwin # func_convert_path_nix_to_cygwin ARG # Convert path ARG from *nix to Cygwin format. Requires Cygwin installed in a # a wine environment, working winepath, and LT_CYGPATH set. Returns result in # func_to_host_file_result. func_convert_path_nix_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from # ARG. msys behavior is inconsistent here, cygpath turns them # into '.;' and ';.', and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_path_wine_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_nix_to_cygwin # func_dll_def_p FILE # True iff FILE is a Windows DLL '.def' file. # Keep in sync with _LT_DLL_DEF_P in libtool.m4 func_dll_def_p () { $debug_cmd func_dll_def_p_tmp=`$SED -n \ -e 's/^[ ]*//' \ -e '/^\(;.*\)*$/d' \ -e 's/^\(EXPORTS\|LIBRARY\)\([ ].*\)*$/DEF/p' \ -e q \ "$1"` test DEF = "$func_dll_def_p_tmp" } # func_mode_compile arg... func_mode_compile () { $debug_cmd # Get the compilation command and the source file. base_compile= srcfile=$nonopt # always keep a non-empty value in "srcfile" suppress_opt=yes suppress_output= arg_mode=normal libobj= later= pie_flag= for arg do case $arg_mode in arg ) # do not "continue". Instead, add this to base_compile lastarg=$arg arg_mode=normal ;; target ) libobj=$arg arg_mode=normal continue ;; normal ) # Accept any command-line options. case $arg in -o) test -n "$libobj" && \ func_fatal_error "you cannot specify '-o' more than once" arg_mode=target continue ;; -pie | -fpie | -fPIE) func_append pie_flag " $arg" continue ;; -shared | -static | -prefer-pic | -prefer-non-pic) func_append later " $arg" continue ;; -no-suppress) suppress_opt=no continue ;; -Xcompiler) arg_mode=arg # the next one goes into the "base_compile" arg list continue # The current "srcfile" will either be retained or ;; # replaced later. I would guess that would be a bug. -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result lastarg= save_ifs=$IFS; IFS=, for arg in $args; do IFS=$save_ifs func_append_quoted lastarg "$arg" done IFS=$save_ifs func_stripname ' ' '' "$lastarg" lastarg=$func_stripname_result # Add the arguments to base_compile. func_append base_compile " $lastarg" continue ;; *) # Accept the current argument as the source file. # The previous "srcfile" becomes the current argument. # lastarg=$srcfile srcfile=$arg ;; esac # case $arg ;; esac # case $arg_mode # Aesthetically quote the previous argument. func_append_quoted base_compile "$lastarg" done # for arg case $arg_mode in arg) func_fatal_error "you must specify an argument for -Xcompile" ;; target) func_fatal_error "you must specify a target with '-o'" ;; *) # Get the name of the library object. test -z "$libobj" && { func_basename "$srcfile" libobj=$func_basename_result } ;; esac # Recognize several different file suffixes. # If the user specifies -o file.o, it is replaced with file.lo case $libobj in *.[cCFSifmso] | \ *.ada | *.adb | *.ads | *.asm | \ *.c++ | *.cc | *.ii | *.class | *.cpp | *.cxx | \ *.[fF][09]? | *.for | *.java | *.go | *.obj | *.sx | *.cu | *.cup) func_xform "$libobj" libobj=$func_xform_result ;; esac case $libobj in *.lo) func_lo2o "$libobj"; obj=$func_lo2o_result ;; *) func_fatal_error "cannot determine name of library object from '$libobj'" ;; esac func_infer_tag $base_compile for arg in $later; do case $arg in -shared) test yes = "$build_libtool_libs" \ || func_fatal_configuration "cannot build a shared library" build_old_libs=no continue ;; -static) build_libtool_libs=no build_old_libs=yes continue ;; -prefer-pic) pic_mode=yes continue ;; -prefer-non-pic) pic_mode=no continue ;; esac done func_quote_for_eval "$libobj" test "X$libobj" != "X$func_quote_for_eval_result" \ && $ECHO "X$libobj" | $GREP '[]~#^*{};<>?"'"'"' &()|`$[]' \ && func_warning "libobj name '$libobj' may not contain shell special characters." func_dirname_and_basename "$obj" "/" "" objname=$func_basename_result xdir=$func_dirname_result lobj=$xdir$objdir/$objname test -z "$base_compile" && \ func_fatal_help "you must specify a compilation command" # Delete any leftover library objects. if test yes = "$build_old_libs"; then removelist="$obj $lobj $libobj ${libobj}T" else removelist="$lobj $libobj ${libobj}T" fi # On Cygwin there's no "real" PIC flag so we must build both object types case $host_os in cygwin* | mingw* | pw32* | os2* | cegcc*) pic_mode=default ;; esac if test no = "$pic_mode" && test pass_all != "$deplibs_check_method"; then # non-PIC code in shared libraries is not supported pic_mode=default fi # Calculate the filename of the output object if compiler does # not support -o with -c if test no = "$compiler_c_o"; then output_obj=`$ECHO "$srcfile" | $SED 's%^.*/%%; s%\.[^.]*$%%'`.$objext lockfile=$output_obj.lock else output_obj= need_locks=no lockfile= fi # Lock this critical section if it is needed # We use this script file to make the link, it avoids creating a new file if test yes = "$need_locks"; then until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done elif test warn = "$need_locks"; then if test -f "$lockfile"; then $ECHO "\ *** ERROR, $lockfile exists and contains: `cat $lockfile 2>/dev/null` This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi func_append removelist " $output_obj" $ECHO "$srcfile" > "$lockfile" fi $opt_dry_run || $RM $removelist func_append removelist " $lockfile" trap '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' 1 2 15 func_to_tool_file "$srcfile" func_convert_file_msys_to_w32 srcfile=$func_to_tool_file_result func_quote_for_eval "$srcfile" qsrcfile=$func_quote_for_eval_result # Only build a PIC object if we are building libtool libraries. if test yes = "$build_libtool_libs"; then # Without this assignment, base_compile gets emptied. fbsd_hideous_sh_bug=$base_compile if test no != "$pic_mode"; then command="$base_compile $qsrcfile $pic_flag" else # Don't build PIC code command="$base_compile $qsrcfile" fi func_mkdir_p "$xdir$objdir" if test -z "$output_obj"; then # Place PIC objects in $objdir func_append command " -o $lobj" fi func_show_eval_locale "$command" \ 'test -n "$output_obj" && $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed, then go on to compile the next one if test -n "$output_obj" && test "X$output_obj" != "X$lobj"; then func_show_eval '$MV "$output_obj" "$lobj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi # Allow error messages only from the first compilation. if test yes = "$suppress_opt"; then suppress_output=' >/dev/null 2>&1' fi fi # Only build a position-dependent object if we build old libraries. if test yes = "$build_old_libs"; then if test yes != "$pic_mode"; then # Don't build PIC code command="$base_compile $qsrcfile$pie_flag" else command="$base_compile $qsrcfile $pic_flag" fi if test yes = "$compiler_c_o"; then func_append command " -o $obj" fi # Suppress compiler output if we already did a PIC compilation. func_append command "$suppress_output" func_show_eval_locale "$command" \ '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed if test -n "$output_obj" && test "X$output_obj" != "X$obj"; then func_show_eval '$MV "$output_obj" "$obj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi fi $opt_dry_run || { func_write_libtool_object "$libobj" "$objdir/$objname" "$objname" # Unlock the critical section if it was locked if test no != "$need_locks"; then removelist=$lockfile $RM "$lockfile" fi } exit $EXIT_SUCCESS } $opt_help || { test compile = "$opt_mode" && func_mode_compile ${1+"$@"} } func_mode_help () { # We need to display help for each of the modes. case $opt_mode in "") # Generic help is extracted from the usage comments # at the start of this file. func_help ;; clean) $ECHO \ "Usage: $progname [OPTION]... --mode=clean RM [RM-OPTION]... FILE... Remove files from the build directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, object or program, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; compile) $ECHO \ "Usage: $progname [OPTION]... --mode=compile COMPILE-COMMAND... SOURCEFILE Compile a source file into a libtool library object. This mode accepts the following additional options: -o OUTPUT-FILE set the output file name to OUTPUT-FILE -no-suppress do not suppress compiler output for multiple passes -prefer-pic try to build PIC objects only -prefer-non-pic try to build non-PIC objects only -shared do not build a '.o' file suitable for static linking -static only build a '.o' file suitable for static linking -Wc,FLAG pass FLAG directly to the compiler COMPILE-COMMAND is a command to be used in creating a 'standard' object file from the given SOURCEFILE. The output file name is determined by removing the directory component from SOURCEFILE, then substituting the C source code suffix '.c' with the library object suffix, '.lo'." ;; execute) $ECHO \ "Usage: $progname [OPTION]... --mode=execute COMMAND [ARGS]... Automatically set library path, then run a program. This mode accepts the following additional options: -dlopen FILE add the directory containing FILE to the library path This mode sets the library path environment variable according to '-dlopen' flags. If any of the ARGS are libtool executable wrappers, then they are translated into their corresponding uninstalled binary, and any of their required library directories are added to the library path. Then, COMMAND is executed, with ARGS as arguments." ;; finish) $ECHO \ "Usage: $progname [OPTION]... --mode=finish [LIBDIR]... Complete the installation of libtool libraries. Each LIBDIR is a directory that contains libtool libraries. The commands that this mode executes may require superuser privileges. Use the '--dry-run' option if you just want to see what would be executed." ;; install) $ECHO \ "Usage: $progname [OPTION]... --mode=install INSTALL-COMMAND... Install executables or libraries. INSTALL-COMMAND is the installation command. The first component should be either the 'install' or 'cp' program. The following components of INSTALL-COMMAND are treated specially: -inst-prefix-dir PREFIX-DIR Use PREFIX-DIR as a staging area for installation The rest of the components are interpreted as arguments to that command (only BSD-compatible install options are recognized)." ;; link) $ECHO \ "Usage: $progname [OPTION]... --mode=link LINK-COMMAND... Link object files or libraries together to form another library, or to create an executable program. LINK-COMMAND is a command using the C compiler that you would use to create a program from several object files. The following components of LINK-COMMAND are treated specially: -all-static do not do any dynamic linking at all -avoid-version do not add a version suffix if possible -bindir BINDIR specify path to binaries directory (for systems where libraries must be found in the PATH setting at runtime) -dlopen FILE '-dlpreopen' FILE if it cannot be dlopened at runtime -dlpreopen FILE link in FILE and add its symbols to lt_preloaded_symbols -export-dynamic allow symbols from OUTPUT-FILE to be resolved with dlsym(3) -export-symbols SYMFILE try to export only the symbols listed in SYMFILE -export-symbols-regex REGEX try to export only the symbols matching REGEX -LLIBDIR search LIBDIR for required installed libraries -lNAME OUTPUT-FILE requires the installed library libNAME -module build a library that can dlopened -no-fast-install disable the fast-install mode -no-install link a not-installable executable -no-undefined declare that a library does not refer to external symbols -o OUTPUT-FILE create OUTPUT-FILE from the specified objects -objectlist FILE use a list of object files found in FILE to specify objects -os2dllname NAME force a short DLL name on OS/2 (no effect on other OSes) -precious-files-regex REGEX don't remove output files matching REGEX -release RELEASE specify package release information -rpath LIBDIR the created library will eventually be installed in LIBDIR -R[ ]LIBDIR add LIBDIR to the runtime path of programs and libraries -shared only do dynamic linking of libtool libraries -shrext SUFFIX override the standard shared library file extension -static do not do any dynamic linking of uninstalled libtool libraries -static-libtool-libs do not do any dynamic linking of libtool libraries -version-info CURRENT[:REVISION[:AGE]] specify library version info [each variable defaults to 0] -weak LIBNAME declare that the target provides the LIBNAME interface -Wc,FLAG -Xcompiler FLAG pass linker-specific FLAG directly to the compiler -Wl,FLAG -Xlinker FLAG pass linker-specific FLAG directly to the linker -XCClinker FLAG pass link-specific FLAG to the compiler driver (CC) All other options (arguments beginning with '-') are ignored. Every other argument is treated as a filename. Files ending in '.la' are treated as uninstalled libtool libraries, other files are standard or library object files. If the OUTPUT-FILE ends in '.la', then a libtool library is created, only library objects ('.lo' files) may be specified, and '-rpath' is required, except when creating a convenience library. If OUTPUT-FILE ends in '.a' or '.lib', then a standard library is created using 'ar' and 'ranlib', or on Windows using 'lib'. If OUTPUT-FILE ends in '.lo' or '.$objext', then a reloadable object file is created, otherwise an executable program is created." ;; uninstall) $ECHO \ "Usage: $progname [OPTION]... --mode=uninstall RM [RM-OPTION]... FILE... Remove libraries from an installation directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) func_fatal_help "invalid operation mode '$opt_mode'" ;; esac echo $ECHO "Try '$progname --help' for more information about other modes." } # Now that we've collected a possible --mode arg, show help if necessary if $opt_help; then if test : = "$opt_help"; then func_mode_help else { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do func_mode_help done } | $SED -n '1p; 2,$s/^Usage:/ or: /p' { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do echo func_mode_help done } | $SED '1d /^When reporting/,/^Report/{ H d } $x /information about other modes/d /more detailed .*MODE/d s/^Usage:.*--mode=\([^ ]*\) .*/Description of \1 mode:/' fi exit $? fi # func_mode_execute arg... func_mode_execute () { $debug_cmd # The first argument is the command name. cmd=$nonopt test -z "$cmd" && \ func_fatal_help "you must specify a COMMAND" # Handle -dlopen flags immediately. for file in $opt_dlopen; do test -f "$file" \ || func_fatal_help "'$file' is not a file" dir= case $file in *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$lib' is not a valid libtool archive" # Read the libtool library. dlname= library_names= func_source "$file" # Skip this library if it cannot be dlopened. if test -z "$dlname"; then # Warn if it was a shared library. test -n "$library_names" && \ func_warning "'$file' was not linked with '-export-dynamic'" continue fi func_dirname "$file" "" "." dir=$func_dirname_result if test -f "$dir/$objdir/$dlname"; then func_append dir "/$objdir" else if test ! -f "$dir/$dlname"; then func_fatal_error "cannot find '$dlname' in '$dir' or '$dir/$objdir'" fi fi ;; *.lo) # Just add the directory containing the .lo file. func_dirname "$file" "" "." dir=$func_dirname_result ;; *) func_warning "'-dlopen' is ignored for non-libtool libraries and objects" continue ;; esac # Get the absolute pathname. absdir=`cd "$dir" && pwd` test -n "$absdir" && dir=$absdir # Now add the directory to shlibpath_var. if eval "test -z \"\$$shlibpath_var\""; then eval "$shlibpath_var=\"\$dir\"" else eval "$shlibpath_var=\"\$dir:\$$shlibpath_var\"" fi done # This variable tells wrapper scripts just to set shlibpath_var # rather than running their programs. libtool_execute_magic=$magic # Check if any of the arguments is a wrapper script. args= for file do case $file in -* | *.la | *.lo ) ;; *) # Do a test to see if this is really a libtool program. if func_ltwrapper_script_p "$file"; then func_source "$file" # Transform arg to wrapped name. file=$progdir/$program elif func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" func_source "$func_ltwrapper_scriptname_result" # Transform arg to wrapped name. file=$progdir/$program fi ;; esac # Quote arguments (to preserve shell metacharacters). func_append_quoted args "$file" done if $opt_dry_run; then # Display what would be done. if test -n "$shlibpath_var"; then eval "\$ECHO \"\$shlibpath_var=\$$shlibpath_var\"" echo "export $shlibpath_var" fi $ECHO "$cmd$args" exit $EXIT_SUCCESS else if test -n "$shlibpath_var"; then # Export the shlibpath_var. eval "export $shlibpath_var" fi # Restore saved environment variables for lt_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test \"\${save_$lt_var+set}\" = set; then $lt_var=\$save_$lt_var; export $lt_var else $lt_unset $lt_var fi" done # Now prepare to actually exec the command. exec_cmd=\$cmd$args fi } test execute = "$opt_mode" && func_mode_execute ${1+"$@"} # func_mode_finish arg... func_mode_finish () { $debug_cmd libs= libdirs= admincmds= for opt in "$nonopt" ${1+"$@"} do if test -d "$opt"; then func_append libdirs " $opt" elif test -f "$opt"; then if func_lalib_unsafe_p "$opt"; then func_append libs " $opt" else func_warning "'$opt' is not a valid libtool archive" fi else func_fatal_error "invalid argument '$opt'" fi done if test -n "$libs"; then if test -n "$lt_sysroot"; then sysroot_regex=`$ECHO "$lt_sysroot" | $SED "$sed_make_literal_regex"` sysroot_cmd="s/\([ ']\)$sysroot_regex/\1/g;" else sysroot_cmd= fi # Remove sysroot references if $opt_dry_run; then for lib in $libs; do echo "removing references to $lt_sysroot and '=' prefixes from $lib" done else tmpdir=`func_mktempdir` for lib in $libs; do $SED -e "$sysroot_cmd s/\([ ']-[LR]\)=/\1/g; s/\([ ']\)=/\1/g" $lib \ > $tmpdir/tmp-la mv -f $tmpdir/tmp-la $lib done ${RM}r "$tmpdir" fi fi if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then for libdir in $libdirs; do if test -n "$finish_cmds"; then # Do each command in the finish commands. func_execute_cmds "$finish_cmds" 'admincmds="$admincmds '"$cmd"'"' fi if test -n "$finish_eval"; then # Do the single finish_eval. eval cmds=\"$finish_eval\" $opt_dry_run || eval "$cmds" || func_append admincmds " $cmds" fi done fi # Exit here if they wanted silent mode. $opt_quiet && exit $EXIT_SUCCESS if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then echo "----------------------------------------------------------------------" echo "Libraries have been installed in:" for libdir in $libdirs; do $ECHO " $libdir" done echo echo "If you ever happen to want to link against installed libraries" echo "in a given directory, LIBDIR, you must either use libtool, and" echo "specify the full pathname of the library, or use the '-LLIBDIR'" echo "flag during linking and do at least one of the following:" if test -n "$shlibpath_var"; then echo " - add LIBDIR to the '$shlibpath_var' environment variable" echo " during execution" fi if test -n "$runpath_var"; then echo " - add LIBDIR to the '$runpath_var' environment variable" echo " during linking" fi if test -n "$hardcode_libdir_flag_spec"; then libdir=LIBDIR eval flag=\"$hardcode_libdir_flag_spec\" $ECHO " - use the '$flag' linker flag" fi if test -n "$admincmds"; then $ECHO " - have your system administrator run these commands:$admincmds" fi if test -f /etc/ld.so.conf; then echo " - have your system administrator add LIBDIR to '/etc/ld.so.conf'" fi echo echo "See any operating system documentation about shared libraries for" case $host in solaris2.[6789]|solaris2.1[0-9]) echo "more information, such as the ld(1), crle(1) and ld.so(8) manual" echo "pages." ;; *) echo "more information, such as the ld(1) and ld.so(8) manual pages." ;; esac echo "----------------------------------------------------------------------" fi exit $EXIT_SUCCESS } test finish = "$opt_mode" && func_mode_finish ${1+"$@"} # func_mode_install arg... func_mode_install () { $debug_cmd # There may be an optional sh(1) argument at the beginning of # install_prog (especially on Windows NT). if test "$SHELL" = "$nonopt" || test /bin/sh = "$nonopt" || # Allow the use of GNU shtool's install command. case $nonopt in *shtool*) :;; *) false;; esac then # Aesthetically quote it. func_quote_for_eval "$nonopt" install_prog="$func_quote_for_eval_result " arg=$1 shift else install_prog= arg=$nonopt fi # The real first argument should be the name of the installation program. # Aesthetically quote it. func_quote_for_eval "$arg" func_append install_prog "$func_quote_for_eval_result" install_shared_prog=$install_prog case " $install_prog " in *[\\\ /]cp\ *) install_cp=: ;; *) install_cp=false ;; esac # We need to accept at least all the BSD install flags. dest= files= opts= prev= install_type= isdir=false stripme= no_mode=: for arg do arg2= if test -n "$dest"; then func_append files " $dest" dest=$arg continue fi case $arg in -d) isdir=: ;; -f) if $install_cp; then :; else prev=$arg fi ;; -g | -m | -o) prev=$arg ;; -s) stripme=" -s" continue ;; -*) ;; *) # If the previous option needed an argument, then skip it. if test -n "$prev"; then if test X-m = "X$prev" && test -n "$install_override_mode"; then arg2=$install_override_mode no_mode=false fi prev= else dest=$arg continue fi ;; esac # Aesthetically quote the argument. func_quote_for_eval "$arg" func_append install_prog " $func_quote_for_eval_result" if test -n "$arg2"; then func_quote_for_eval "$arg2" fi func_append install_shared_prog " $func_quote_for_eval_result" done test -z "$install_prog" && \ func_fatal_help "you must specify an install program" test -n "$prev" && \ func_fatal_help "the '$prev' option requires an argument" if test -n "$install_override_mode" && $no_mode; then if $install_cp; then :; else func_quote_for_eval "$install_override_mode" func_append install_shared_prog " -m $func_quote_for_eval_result" fi fi if test -z "$files"; then if test -z "$dest"; then func_fatal_help "no file or destination specified" else func_fatal_help "you must specify a destination" fi fi # Strip any trailing slash from the destination. func_stripname '' '/' "$dest" dest=$func_stripname_result # Check to see that the destination is a directory. test -d "$dest" && isdir=: if $isdir; then destdir=$dest destname= else func_dirname_and_basename "$dest" "" "." destdir=$func_dirname_result destname=$func_basename_result # Not a directory, so check to see that there is only one file specified. set dummy $files; shift test "$#" -gt 1 && \ func_fatal_help "'$dest' is not a directory" fi case $destdir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) for file in $files; do case $file in *.lo) ;; *) func_fatal_help "'$destdir' must be an absolute directory name" ;; esac done ;; esac # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic=$magic staticlibs= future_libdirs= current_libdirs= for file in $files; do # Do each installation. case $file in *.$libext) # Do the static libraries later. func_append staticlibs " $file" ;; *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$file' is not a valid libtool archive" library_names= old_library= relink_command= func_source "$file" # Add the libdir to current_libdirs if it is the destination. if test "X$destdir" = "X$libdir"; then case "$current_libdirs " in *" $libdir "*) ;; *) func_append current_libdirs " $libdir" ;; esac else # Note the libdir as a future libdir. case "$future_libdirs " in *" $libdir "*) ;; *) func_append future_libdirs " $libdir" ;; esac fi func_dirname "$file" "/" "" dir=$func_dirname_result func_append dir "$objdir" if test -n "$relink_command"; then # Determine the prefix the user has applied to our future dir. inst_prefix_dir=`$ECHO "$destdir" | $SED -e "s%$libdir\$%%"` # Don't allow the user to place us outside of our expected # location b/c this prevents finding dependent libraries that # are installed to the same prefix. # At present, this check doesn't affect windows .dll's that # are installed into $libdir/../bin (currently, that works fine) # but it's something to keep an eye on. test "$inst_prefix_dir" = "$destdir" && \ func_fatal_error "error: cannot install '$file' to a directory not ending in $libdir" if test -n "$inst_prefix_dir"; then # Stick the inst_prefix_dir data into the link command. relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%-inst-prefix-dir $inst_prefix_dir%"` else relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%%"` fi func_warning "relinking '$file'" func_show_eval "$relink_command" \ 'func_fatal_error "error: relink '\''$file'\'' with the above command before installing it"' fi # See the names of the shared library. set dummy $library_names; shift if test -n "$1"; then realname=$1 shift srcname=$realname test -n "$relink_command" && srcname=${realname}T # Install the shared library and build the symlinks. func_show_eval "$install_shared_prog $dir/$srcname $destdir/$realname" \ 'exit $?' tstripme=$stripme case $host_os in cygwin* | mingw* | pw32* | cegcc*) case $realname in *.dll.a) tstripme= ;; esac ;; os2*) case $realname in *_dll.a) tstripme= ;; esac ;; esac if test -n "$tstripme" && test -n "$striplib"; then func_show_eval "$striplib $destdir/$realname" 'exit $?' fi if test "$#" -gt 0; then # Delete the old symlinks, and create new ones. # Try 'ln -sf' first, because the 'ln' binary might depend on # the symlink we replace! Solaris /bin/ln does not understand -f, # so we also need to try rm && ln -s. for linkname do test "$linkname" != "$realname" \ && func_show_eval "(cd $destdir && { $LN_S -f $realname $linkname || { $RM $linkname && $LN_S $realname $linkname; }; })" done fi # Do each command in the postinstall commands. lib=$destdir/$realname func_execute_cmds "$postinstall_cmds" 'exit $?' fi # Install the pseudo-library for information purposes. func_basename "$file" name=$func_basename_result instname=$dir/${name}i func_show_eval "$install_prog $instname $destdir/$name" 'exit $?' # Maybe install the static library, too. test -n "$old_library" && func_append staticlibs " $dir/$old_library" ;; *.lo) # Install (i.e. copy) a libtool object. # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # Deduce the name of the destination old-style object file. case $destfile in *.lo) func_lo2o "$destfile" staticdest=$func_lo2o_result ;; *.$objext) staticdest=$destfile destfile= ;; *) func_fatal_help "cannot copy a libtool object to '$destfile'" ;; esac # Install the libtool object if requested. test -n "$destfile" && \ func_show_eval "$install_prog $file $destfile" 'exit $?' # Install the old object if enabled. if test yes = "$build_old_libs"; then # Deduce the name of the old-style object file. func_lo2o "$file" staticobj=$func_lo2o_result func_show_eval "$install_prog \$staticobj \$staticdest" 'exit $?' fi exit $EXIT_SUCCESS ;; *) # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # If the file is missing, and there is a .exe on the end, strip it # because it is most likely a libtool script we actually want to # install stripped_ext= case $file in *.exe) if test ! -f "$file"; then func_stripname '' '.exe' "$file" file=$func_stripname_result stripped_ext=.exe fi ;; esac # Do a test to see if this is really a libtool program. case $host in *cygwin* | *mingw*) if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" wrapper=$func_ltwrapper_scriptname_result else func_stripname '' '.exe' "$file" wrapper=$func_stripname_result fi ;; *) wrapper=$file ;; esac if func_ltwrapper_script_p "$wrapper"; then notinst_deplibs= relink_command= func_source "$wrapper" # Check the variables that should have been set. test -z "$generated_by_libtool_version" && \ func_fatal_error "invalid libtool wrapper script '$wrapper'" finalize=: for lib in $notinst_deplibs; do # Check to see that each library is installed. libdir= if test -f "$lib"; then func_source "$lib" fi libfile=$libdir/`$ECHO "$lib" | $SED 's%^.*/%%g'` if test -n "$libdir" && test ! -f "$libfile"; then func_warning "'$lib' has not been installed in '$libdir'" finalize=false fi done relink_command= func_source "$wrapper" outputname= if test no = "$fast_install" && test -n "$relink_command"; then $opt_dry_run || { if $finalize; then tmpdir=`func_mktempdir` func_basename "$file$stripped_ext" file=$func_basename_result outputname=$tmpdir/$file # Replace the output file specification. relink_command=`$ECHO "$relink_command" | $SED 's%@OUTPUT@%'"$outputname"'%g'` $opt_quiet || { func_quote_for_expand "$relink_command" eval "func_echo $func_quote_for_expand_result" } if eval "$relink_command"; then : else func_error "error: relink '$file' with the above command before installing it" $opt_dry_run || ${RM}r "$tmpdir" continue fi file=$outputname else func_warning "cannot relink '$file'" fi } else # Install the binary that we compiled earlier. file=`$ECHO "$file$stripped_ext" | $SED "s%\([^/]*\)$%$objdir/\1%"` fi fi # remove .exe since cygwin /usr/bin/install will append another # one anyway case $install_prog,$host in */usr/bin/install*,*cygwin*) case $file:$destfile in *.exe:*.exe) # this is ok ;; *.exe:*) destfile=$destfile.exe ;; *:*.exe) func_stripname '' '.exe' "$destfile" destfile=$func_stripname_result ;; esac ;; esac func_show_eval "$install_prog\$stripme \$file \$destfile" 'exit $?' $opt_dry_run || if test -n "$outputname"; then ${RM}r "$tmpdir" fi ;; esac done for file in $staticlibs; do func_basename "$file" name=$func_basename_result # Set up the ranlib parameters. oldlib=$destdir/$name func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result func_show_eval "$install_prog \$file \$oldlib" 'exit $?' if test -n "$stripme" && test -n "$old_striplib"; then func_show_eval "$old_striplib $tool_oldlib" 'exit $?' fi # Do each command in the postinstall commands. func_execute_cmds "$old_postinstall_cmds" 'exit $?' done test -n "$future_libdirs" && \ func_warning "remember to run '$progname --finish$future_libdirs'" if test -n "$current_libdirs"; then # Maybe just do a dry run. $opt_dry_run && current_libdirs=" -n$current_libdirs" exec_cmd='$SHELL "$progpath" $preserve_args --finish$current_libdirs' else exit $EXIT_SUCCESS fi } test install = "$opt_mode" && func_mode_install ${1+"$@"} # func_generate_dlsyms outputname originator pic_p # Extract symbols from dlprefiles and create ${outputname}S.o with # a dlpreopen symbol table. func_generate_dlsyms () { $debug_cmd my_outputname=$1 my_originator=$2 my_pic_p=${3-false} my_prefix=`$ECHO "$my_originator" | $SED 's%[^a-zA-Z0-9]%_%g'` my_dlsyms= if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then if test -n "$NM" && test -n "$global_symbol_pipe"; then my_dlsyms=${my_outputname}S.c else func_error "not configured to extract global symbols from dlpreopened files" fi fi if test -n "$my_dlsyms"; then case $my_dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist=$output_objdir/$my_outputname.nm func_show_eval "$RM $nlist ${nlist}S ${nlist}T" # Parse the name list into a source file. func_verbose "creating $output_objdir/$my_dlsyms" $opt_dry_run || $ECHO > "$output_objdir/$my_dlsyms" "\ /* $my_dlsyms - symbol resolution table for '$my_outputname' dlsym emulation. */ /* Generated by $PROGRAM (GNU $PACKAGE) $VERSION */ #ifdef __cplusplus extern \"C\" { #endif #if defined __GNUC__ && (((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4)) || (__GNUC__ > 4)) #pragma GCC diagnostic ignored \"-Wstrict-prototypes\" #endif /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* External symbol declarations for the compiler. */\ " if test yes = "$dlself"; then func_verbose "generating symbol list for '$output'" $opt_dry_run || echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$ECHO "$objs$old_deplibs" | $SP2NL | $SED "$lo2o" | $NL2SP` for progfile in $progfiles; do func_to_tool_file "$progfile" func_convert_file_msys_to_w32 func_verbose "extracting global C symbols from '$func_to_tool_file_result'" $opt_dry_run || eval "$NM $func_to_tool_file_result | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $opt_dry_run || { eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi if test -n "$export_symbols_regex"; then $opt_dry_run || { eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols=$output_objdir/$outputname.exp $opt_dry_run || { $RM $export_symbols eval "$SED -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac } else $opt_dry_run || { eval "$SED -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' eval '$GREP -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac } fi fi for dlprefile in $dlprefiles; do func_verbose "extracting global C symbols from '$dlprefile'" func_basename "$dlprefile" name=$func_basename_result case $host in *cygwin* | *mingw* | *cegcc* ) # if an import library, we need to obtain dlname if func_win32_import_lib_p "$dlprefile"; then func_tr_sh "$dlprefile" eval "curr_lafile=\$libfile_$func_tr_sh_result" dlprefile_dlbasename= if test -n "$curr_lafile" && func_lalib_p "$curr_lafile"; then # Use subshell, to avoid clobbering current variable values dlprefile_dlname=`source "$curr_lafile" && echo "$dlname"` if test -n "$dlprefile_dlname"; then func_basename "$dlprefile_dlname" dlprefile_dlbasename=$func_basename_result else # no lafile. user explicitly requested -dlpreopen . $sharedlib_from_linklib_cmd "$dlprefile" dlprefile_dlbasename=$sharedlib_from_linklib_result fi fi $opt_dry_run || { if test -n "$dlprefile_dlbasename"; then eval '$ECHO ": $dlprefile_dlbasename" >> "$nlist"' else func_warning "Could not compute DLL name from $name" eval '$ECHO ": $name " >> "$nlist"' fi func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe | $SED -e '/I __imp/d' -e 's/I __nm_/D /;s/_nm__//' >> '$nlist'" } else # not an import lib $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } fi ;; *) $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } ;; esac done $opt_dry_run || { # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $MV "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if $GREP -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else $GREP -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$my_dlsyms"' else echo '/* NONE */' >> "$output_objdir/$my_dlsyms" fi func_show_eval '$RM "${nlist}I"' if test -n "$global_symbol_to_import"; then eval "$global_symbol_to_import"' < "$nlist"S > "$nlist"I' fi echo >> "$output_objdir/$my_dlsyms" "\ /* The mapping between symbol names and symbols. */ typedef struct { const char *name; void *address; } lt_dlsymlist; extern LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[];\ " if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ static void lt_syminit(void) { LT_DLSYM_CONST lt_dlsymlist *symbol = lt_${my_prefix}_LTX_preloaded_symbols; for (; symbol->name; ++symbol) {" $SED 's/.*/ if (STREQ (symbol->name, \"&\")) symbol->address = (void *) \&&;/' < "$nlist"I >> "$output_objdir/$my_dlsyms" echo >> "$output_objdir/$my_dlsyms" "\ } }" fi echo >> "$output_objdir/$my_dlsyms" "\ LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[] = { {\"$my_originator\", (void *) 0}," if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ {\"@INIT@\", (void *) <_syminit}," fi case $need_lib_prefix in no) eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; *) eval "$global_symbol_to_c_name_address_lib_prefix" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; esac echo >> "$output_objdir/$my_dlsyms" "\ {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_${my_prefix}_LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " } # !$opt_dry_run pic_flag_for_symtable= case "$compile_command " in *" -static "*) ;; *) case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. The problem exists in # FreeBSD 2.2.6 and is fixed in FreeBSD 3.1. *-*-freebsd2.*|*-*-freebsd3.0*|*-*-freebsdelf3.0*) pic_flag_for_symtable=" $pic_flag -DFREEBSD_WORKAROUND" ;; *-*-hpux*) pic_flag_for_symtable=" $pic_flag" ;; *) $my_pic_p && pic_flag_for_symtable=" $pic_flag" ;; esac ;; esac symtab_cflags= for arg in $LTCFLAGS; do case $arg in -pie | -fpie | -fPIE) ;; *) func_append symtab_cflags " $arg" ;; esac done # Now compile the dynamic symbol file. func_show_eval '(cd $output_objdir && $LTCC$symtab_cflags -c$no_builtin_flag$pic_flag_for_symtable "$my_dlsyms")' 'exit $?' # Clean up the generated files. func_show_eval '$RM "$output_objdir/$my_dlsyms" "$nlist" "${nlist}S" "${nlist}T" "${nlist}I"' # Transform the symbol file into the correct name. symfileobj=$output_objdir/${my_outputname}S.$objext case $host in *cygwin* | *mingw* | *cegcc* ) if test -f "$output_objdir/$my_outputname.def"; then compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` else compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` fi ;; *) compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` ;; esac ;; *) func_fatal_error "unknown suffix for '$my_dlsyms'" ;; esac else # We keep going just in case the user didn't refer to # lt_preloaded_symbols. The linker will fail if global_symbol_pipe # really was required. # Nullify the symbol file. compile_command=`$ECHO "$compile_command" | $SED "s% @SYMFILE@%%"` finalize_command=`$ECHO "$finalize_command" | $SED "s% @SYMFILE@%%"` fi } # func_cygming_gnu_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is a GNU/binutils-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_gnu_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_gnu_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $EGREP ' (_head_[A-Za-z0-9_]+_[ad]l*|[A-Za-z0-9_]+_[ad]l*_iname)$'` test -n "$func_cygming_gnu_implib_tmp" } # func_cygming_ms_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is an MS-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_ms_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_ms_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $GREP '_NULL_IMPORT_DESCRIPTOR'` test -n "$func_cygming_ms_implib_tmp" } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. # Despite the name, also deal with 64 bit binaries. func_win32_libid () { $debug_cmd win32_libid_type=unknown win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static # Keep the egrep pattern in sync with the one in _LT_CHECK_MAGIC_METHOD. if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | $EGREP 'file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' >/dev/null; then case $nm_interface in "MS dumpbin") if func_cygming_ms_implib_p "$1" || func_cygming_gnu_implib_p "$1" then win32_nmres=import else win32_nmres= fi ;; *) func_to_tool_file "$1" func_convert_file_msys_to_w32 win32_nmres=`eval $NM -f posix -A \"$func_to_tool_file_result\" | $SED -n -e ' 1,100{ / I /{ s|.*|import| p q } }'` ;; esac case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $ECHO "$win32_libid_type" } # func_cygming_dll_for_implib ARG # # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib () { $debug_cmd sharedlib_from_linklib_result=`$DLLTOOL --identify-strict --identify "$1"` } # func_cygming_dll_for_implib_fallback_core SECTION_NAME LIBNAMEs # # The is the core of a fallback implementation of a # platform-specific function to extract the name of the # DLL associated with the specified import library LIBNAME. # # SECTION_NAME is either .idata$6 or .idata$7, depending # on the platform and compiler that created the implib. # # Echos the name of the DLL associated with the # specified import library. func_cygming_dll_for_implib_fallback_core () { $debug_cmd match_literal=`$ECHO "$1" | $SED "$sed_make_literal_regex"` $OBJDUMP -s --section "$1" "$2" 2>/dev/null | $SED '/^Contents of section '"$match_literal"':/{ # Place marker at beginning of archive member dllname section s/.*/====MARK====/ p d } # These lines can sometimes be longer than 43 characters, but # are always uninteresting /:[ ]*file format pe[i]\{,1\}-/d /^In archive [^:]*:/d # Ensure marker is printed /^====MARK====/p # Remove all lines with less than 43 characters /^.\{43\}/!d # From remaining lines, remove first 43 characters s/^.\{43\}//' | $SED -n ' # Join marker and all lines until next marker into a single line /^====MARK====/ b para H $ b para b :para x s/\n//g # Remove the marker s/^====MARK====// # Remove trailing dots and whitespace s/[\. \t]*$// # Print /./p' | # we now have a list, one entry per line, of the stringified # contents of the appropriate section of all members of the # archive that possess that section. Heuristic: eliminate # all those that have a first or second character that is # a '.' (that is, objdump's representation of an unprintable # character.) This should work for all archives with less than # 0x302f exports -- but will fail for DLLs whose name actually # begins with a literal '.' or a single character followed by # a '.'. # # Of those that remain, print the first one. $SED -e '/^\./d;/^.\./d;q' } # func_cygming_dll_for_implib_fallback ARG # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # # This fallback implementation is for use when $DLLTOOL # does not support the --identify-strict option. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib_fallback () { $debug_cmd if func_cygming_gnu_implib_p "$1"; then # binutils import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$7' "$1"` elif func_cygming_ms_implib_p "$1"; then # ms-generated import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$6' "$1"` else # unknown sharedlib_from_linklib_result= fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { $debug_cmd f_ex_an_ar_dir=$1; shift f_ex_an_ar_oldlib=$1 if test yes = "$lock_old_archive_extraction"; then lockfile=$f_ex_an_ar_oldlib.lock until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done fi func_show_eval "(cd \$f_ex_an_ar_dir && $AR x \"\$f_ex_an_ar_oldlib\")" \ 'stat=$?; rm -f "$lockfile"; exit $stat' if test yes = "$lock_old_archive_extraction"; then $opt_dry_run || rm -f "$lockfile" fi if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else func_fatal_error "object name conflicts in archive: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" fi } # func_extract_archives gentop oldlib ... func_extract_archives () { $debug_cmd my_gentop=$1; shift my_oldlibs=${1+"$@"} my_oldobjs= my_xlib= my_xabs= my_xdir= for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs=$my_xlib ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac func_basename "$my_xlib" my_xlib=$func_basename_result my_xlib_u=$my_xlib while :; do case " $extracted_archives " in *" $my_xlib_u "*) func_arith $extracted_serial + 1 extracted_serial=$func_arith_result my_xlib_u=lt$extracted_serial-$my_xlib ;; *) break ;; esac done extracted_archives="$extracted_archives $my_xlib_u" my_xdir=$my_gentop/$my_xlib_u func_mkdir_p "$my_xdir" case $host in *-darwin*) func_verbose "Extracting $my_xabs" # Do not bother doing anything if just a dry run $opt_dry_run || { darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` func_basename "$darwin_archive" darwin_base_archive=$func_basename_result darwin_arches=`$LIPO -info "$darwin_archive" 2>/dev/null | $GREP Architectures 2>/dev/null || true` if test -n "$darwin_arches"; then darwin_arches=`$ECHO "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= func_verbose "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches; do func_mkdir_p "unfat-$$/$darwin_base_archive-$darwin_arch" $LIPO -thin $darwin_arch -output "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" "$darwin_archive" cd "unfat-$$/$darwin_base_archive-$darwin_arch" func_extract_an_archive "`pwd`" "$darwin_base_archive" cd "$darwin_curdir" $RM "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" done # $darwin_arches ## Okay now we've a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print | $SED -e "$sed_basename" | sort -u` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | sort | $NL2SP` $LIPO -create -output "$darwin_file" $darwin_files done # $darwin_filelist $RM -rf unfat-$$ cd "$darwin_orig_dir" else cd $darwin_orig_dir func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches } # !$opt_dry_run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | sort | $NL2SP` done func_extract_archives_result=$my_oldobjs } # func_emit_wrapper [arg=no] # # Emit a libtool wrapper script on stdout. # Don't directly open a file because we may want to # incorporate the script contents within a cygwin/mingw # wrapper executable. Must ONLY be called from within # func_mode_link because it depends on a number of variables # set therein. # # ARG is the value that the WRAPPER_SCRIPT_BELONGS_IN_OBJDIR # variable will take. If 'yes', then the emitted script # will assume that the directory where it is stored is # the $objdir directory. This is a cygwin/mingw-specific # behavior. func_emit_wrapper () { func_emit_wrapper_arg1=${1-no} $ECHO "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM (GNU $PACKAGE) $VERSION # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='$sed_quote_subst' # Be Bourne compatible if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then emulate sh NULLCMD=: # Zsh 3.x and 4.x performs word splitting on \${1+\"\$@\"}, which # is contrary to our usage. Disable this feature. alias -g '\${1+\"\$@\"}'='\"\$@\"' setopt NO_GLOB_SUBST else case \`(set -o) 2>/dev/null\` in *posix*) set -o posix;; esac fi BIN_SH=xpg4; export BIN_SH # for Tru64 DUALCASE=1; export DUALCASE # for MKS sh # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH relink_command=\"$relink_command\" # This environment variable determines our operation mode. if test \"\$libtool_install_magic\" = \"$magic\"; then # install mode needs the following variables: generated_by_libtool_version='$macro_version' notinst_deplibs='$notinst_deplibs' else # When we are sourced in execute mode, \$file and \$ECHO are already set. if test \"\$libtool_execute_magic\" != \"$magic\"; then file=\"\$0\"" qECHO=`$ECHO "$ECHO" | $SED "$sed_quote_subst"` $ECHO "\ # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } ECHO=\"$qECHO\" fi # Very basic option parsing. These options are (a) specific to # the libtool wrapper, (b) are identical between the wrapper # /script/ and the wrapper /executable/ that is used only on # windows platforms, and (c) all begin with the string "--lt-" # (application programs are unlikely to have options that match # this pattern). # # There are only two supported options: --lt-debug and # --lt-dump-script. There is, deliberately, no --lt-help. # # The first argument to this parsing function should be the # script's $0 value, followed by "$@". lt_option_debug= func_parse_lt_options () { lt_script_arg0=\$0 shift for lt_opt do case \"\$lt_opt\" in --lt-debug) lt_option_debug=1 ;; --lt-dump-script) lt_dump_D=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%/[^/]*$%%'\` test \"X\$lt_dump_D\" = \"X\$lt_script_arg0\" && lt_dump_D=. lt_dump_F=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%^.*/%%'\` cat \"\$lt_dump_D/\$lt_dump_F\" exit 0 ;; --lt-*) \$ECHO \"Unrecognized --lt- option: '\$lt_opt'\" 1>&2 exit 1 ;; esac done # Print the debug banner immediately: if test -n \"\$lt_option_debug\"; then echo \"$outputname:$output:\$LINENO: libtool wrapper (GNU $PACKAGE) $VERSION\" 1>&2 fi } # Used when --lt-debug. Prints its arguments to stdout # (redirection is the responsibility of the caller) func_lt_dump_args () { lt_dump_args_N=1; for lt_arg do \$ECHO \"$outputname:$output:\$LINENO: newargv[\$lt_dump_args_N]: \$lt_arg\" lt_dump_args_N=\`expr \$lt_dump_args_N + 1\` done } # Core function for launching the target application func_exec_program_core () { " case $host in # Backslashes separate directories on plain windows *-*-mingw | *-*-os2* | *-cegcc*) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir\\\\\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir\\\\\$program\" \${1+\"\$@\"} " ;; *) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir/\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir/\$program\" \${1+\"\$@\"} " ;; esac $ECHO "\ \$ECHO \"\$0: cannot exec \$program \$*\" 1>&2 exit 1 } # A function to encapsulate launching the target application # Strips options in the --lt-* namespace from \$@ and # launches target application with the remaining arguments. func_exec_program () { case \" \$* \" in *\\ --lt-*) for lt_wr_arg do case \$lt_wr_arg in --lt-*) ;; *) set x \"\$@\" \"\$lt_wr_arg\"; shift;; esac shift done ;; esac func_exec_program_core \${1+\"\$@\"} } # Parse options func_parse_lt_options \"\$0\" \${1+\"\$@\"} # Find the directory that this script lives in. thisdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*$%%'\` test \"x\$thisdir\" = \"x\$file\" && thisdir=. # Follow symbolic links until we get to the real thisdir. file=\`ls -ld \"\$file\" | $SED -n 's/.*-> //p'\` while test -n \"\$file\"; do destdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*\$%%'\` # If there was a directory component, then change thisdir. if test \"x\$destdir\" != \"x\$file\"; then case \"\$destdir\" in [\\\\/]* | [A-Za-z]:[\\\\/]*) thisdir=\"\$destdir\" ;; *) thisdir=\"\$thisdir/\$destdir\" ;; esac fi file=\`\$ECHO \"\$file\" | $SED 's%^.*/%%'\` file=\`ls -ld \"\$thisdir/\$file\" | $SED -n 's/.*-> //p'\` done # Usually 'no', except on cygwin/mingw when embedded into # the cwrapper. WRAPPER_SCRIPT_BELONGS_IN_OBJDIR=$func_emit_wrapper_arg1 if test \"\$WRAPPER_SCRIPT_BELONGS_IN_OBJDIR\" = \"yes\"; then # special case for '.' if test \"\$thisdir\" = \".\"; then thisdir=\`pwd\` fi # remove .libs from thisdir case \"\$thisdir\" in *[\\\\/]$objdir ) thisdir=\`\$ECHO \"\$thisdir\" | $SED 's%[\\\\/][^\\\\/]*$%%'\` ;; $objdir ) thisdir=. ;; esac fi # Try to get the absolute directory name. absdir=\`cd \"\$thisdir\" && pwd\` test -n \"\$absdir\" && thisdir=\"\$absdir\" " if test yes = "$fast_install"; then $ECHO "\ program=lt-'$outputname'$exeext progdir=\"\$thisdir/$objdir\" if test ! -f \"\$progdir/\$program\" || { file=\`ls -1dt \"\$progdir/\$program\" \"\$progdir/../\$program\" 2>/dev/null | $SED 1q\`; \\ test \"X\$file\" != \"X\$progdir/\$program\"; }; then file=\"\$\$-\$program\" if test ! -d \"\$progdir\"; then $MKDIR \"\$progdir\" else $RM \"\$progdir/\$file\" fi" $ECHO "\ # relink executable if necessary if test -n \"\$relink_command\"; then if relink_command_output=\`eval \$relink_command 2>&1\`; then : else \$ECHO \"\$relink_command_output\" >&2 $RM \"\$progdir/\$file\" exit 1 fi fi $MV \"\$progdir/\$file\" \"\$progdir/\$program\" 2>/dev/null || { $RM \"\$progdir/\$program\"; $MV \"\$progdir/\$file\" \"\$progdir/\$program\"; } $RM \"\$progdir/\$file\" fi" else $ECHO "\ program='$outputname' progdir=\"\$thisdir/$objdir\" " fi $ECHO "\ if test -f \"\$progdir/\$program\"; then" # fixup the dll searchpath if we need to. # # Fix the DLL searchpath if we need to. Do this before prepending # to shlibpath, because on Windows, both are PATH and uninstalled # libraries must come first. if test -n "$dllsearchpath"; then $ECHO "\ # Add the dll search path components to the executable PATH PATH=$dllsearchpath:\$PATH " fi # Export our shlibpath_var if we have one. if test yes = "$shlibpath_overrides_runpath" && test -n "$shlibpath_var" && test -n "$temp_rpath"; then $ECHO "\ # Add our own library path to $shlibpath_var $shlibpath_var=\"$temp_rpath\$$shlibpath_var\" # Some systems cannot cope with colon-terminated $shlibpath_var # The second colon is a workaround for a bug in BeOS R4 sed $shlibpath_var=\`\$ECHO \"\$$shlibpath_var\" | $SED 's/::*\$//'\` export $shlibpath_var " fi $ECHO "\ if test \"\$libtool_execute_magic\" != \"$magic\"; then # Run the actual program with our arguments. func_exec_program \${1+\"\$@\"} fi else # The program doesn't exist. \$ECHO \"\$0: error: '\$progdir/\$program' does not exist\" 1>&2 \$ECHO \"This script is just a wrapper for \$program.\" 1>&2 \$ECHO \"See the $PACKAGE documentation for more information.\" 1>&2 exit 1 fi fi\ " } # func_emit_cwrapperexe_src # emit the source code for a wrapper executable on stdout # Must ONLY be called from within func_mode_link because # it depends on a number of variable set therein. func_emit_cwrapperexe_src () { cat < #include #ifdef _MSC_VER # include # include # include #else # include # include # ifdef __CYGWIN__ # include # endif #endif #include #include #include #include #include #include #include #include #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* declarations of non-ANSI functions */ #if defined __MINGW32__ # ifdef __STRICT_ANSI__ int _putenv (const char *); # endif #elif defined __CYGWIN__ # ifdef __STRICT_ANSI__ char *realpath (const char *, char *); int putenv (char *); int setenv (const char *, const char *, int); # endif /* #elif defined other_platform || defined ... */ #endif /* portability defines, excluding path handling macros */ #if defined _MSC_VER # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv # define S_IXUSR _S_IEXEC #elif defined __MINGW32__ # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv #elif defined __CYGWIN__ # define HAVE_SETENV # define FOPEN_WB "wb" /* #elif defined other platforms ... */ #endif #if defined PATH_MAX # define LT_PATHMAX PATH_MAX #elif defined MAXPATHLEN # define LT_PATHMAX MAXPATHLEN #else # define LT_PATHMAX 1024 #endif #ifndef S_IXOTH # define S_IXOTH 0 #endif #ifndef S_IXGRP # define S_IXGRP 0 #endif /* path handling portability macros */ #ifndef DIR_SEPARATOR # define DIR_SEPARATOR '/' # define PATH_SEPARATOR ':' #endif #if defined _WIN32 || defined __MSDOS__ || defined __DJGPP__ || \ defined __OS2__ # define HAVE_DOS_BASED_FILE_SYSTEM # define FOPEN_WB "wb" # ifndef DIR_SEPARATOR_2 # define DIR_SEPARATOR_2 '\\' # endif # ifndef PATH_SEPARATOR_2 # define PATH_SEPARATOR_2 ';' # endif #endif #ifndef DIR_SEPARATOR_2 # define IS_DIR_SEPARATOR(ch) ((ch) == DIR_SEPARATOR) #else /* DIR_SEPARATOR_2 */ # define IS_DIR_SEPARATOR(ch) \ (((ch) == DIR_SEPARATOR) || ((ch) == DIR_SEPARATOR_2)) #endif /* DIR_SEPARATOR_2 */ #ifndef PATH_SEPARATOR_2 # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR) #else /* PATH_SEPARATOR_2 */ # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR_2) #endif /* PATH_SEPARATOR_2 */ #ifndef FOPEN_WB # define FOPEN_WB "w" #endif #ifndef _O_BINARY # define _O_BINARY 0 #endif #define XMALLOC(type, num) ((type *) xmalloc ((num) * sizeof(type))) #define XFREE(stale) do { \ if (stale) { free (stale); stale = 0; } \ } while (0) #if defined LT_DEBUGWRAPPER static int lt_debug = 1; #else static int lt_debug = 0; #endif const char *program_name = "libtool-wrapper"; /* in case xstrdup fails */ void *xmalloc (size_t num); char *xstrdup (const char *string); const char *base_name (const char *name); char *find_executable (const char *wrapper); char *chase_symlinks (const char *pathspec); int make_executable (const char *path); int check_executable (const char *path); char *strendzap (char *str, const char *pat); void lt_debugprintf (const char *file, int line, const char *fmt, ...); void lt_fatal (const char *file, int line, const char *message, ...); static const char *nonnull (const char *s); static const char *nonempty (const char *s); void lt_setenv (const char *name, const char *value); char *lt_extend_str (const char *orig_value, const char *add, int to_end); void lt_update_exe_path (const char *name, const char *value); void lt_update_lib_path (const char *name, const char *value); char **prepare_spawn (char **argv); void lt_dump_script (FILE *f); EOF cat <= 0) && (st.st_mode & (S_IXUSR | S_IXGRP | S_IXOTH))) return 1; else return 0; } int make_executable (const char *path) { int rval = 0; struct stat st; lt_debugprintf (__FILE__, __LINE__, "(make_executable): %s\n", nonempty (path)); if ((!path) || (!*path)) return 0; if (stat (path, &st) >= 0) { rval = chmod (path, st.st_mode | S_IXOTH | S_IXGRP | S_IXUSR); } return rval; } /* Searches for the full path of the wrapper. Returns newly allocated full path name if found, NULL otherwise Does not chase symlinks, even on platforms that support them. */ char * find_executable (const char *wrapper) { int has_slash = 0; const char *p; const char *p_next; /* static buffer for getcwd */ char tmp[LT_PATHMAX + 1]; size_t tmp_len; char *concat_name; lt_debugprintf (__FILE__, __LINE__, "(find_executable): %s\n", nonempty (wrapper)); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined HAVE_DOS_BASED_FILE_SYSTEM if (isalpha ((unsigned char) wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } #if defined HAVE_DOS_BASED_FILE_SYSTEM } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char *path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char *q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR (*q)) break; p_len = (size_t) (q - p); p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC (char, p_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); return NULL; } char * chase_symlinks (const char *pathspec) { #ifndef S_ISLNK return xstrdup (pathspec); #else char buf[LT_PATHMAX]; struct stat s; char *tmp_pathspec = xstrdup (pathspec); char *p; int has_symlinks = 0; while (strlen (tmp_pathspec) && !has_symlinks) { lt_debugprintf (__FILE__, __LINE__, "checking path component for symlinks: %s\n", tmp_pathspec); if (lstat (tmp_pathspec, &s) == 0) { if (S_ISLNK (s.st_mode) != 0) { has_symlinks = 1; break; } /* search backwards for last DIR_SEPARATOR */ p = tmp_pathspec + strlen (tmp_pathspec) - 1; while ((p > tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) p--; if ((p == tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) { /* no more DIR_SEPARATORS left */ break; } *p = '\0'; } else { lt_fatal (__FILE__, __LINE__, "error accessing file \"%s\": %s", tmp_pathspec, nonnull (strerror (errno))); } } XFREE (tmp_pathspec); if (!has_symlinks) { return xstrdup (pathspec); } tmp_pathspec = realpath (pathspec, buf); if (tmp_pathspec == 0) { lt_fatal (__FILE__, __LINE__, "could not follow symlinks for %s", pathspec); } return xstrdup (tmp_pathspec); #endif } char * strendzap (char *str, const char *pat) { size_t len, patlen; assert (str != NULL); assert (pat != NULL); len = strlen (str); patlen = strlen (pat); if (patlen <= len) { str += len - patlen; if (STREQ (str, pat)) *str = '\0'; } return str; } void lt_debugprintf (const char *file, int line, const char *fmt, ...) { va_list args; if (lt_debug) { (void) fprintf (stderr, "%s:%s:%d: ", program_name, file, line); va_start (args, fmt); (void) vfprintf (stderr, fmt, args); va_end (args); } } static void lt_error_core (int exit_status, const char *file, int line, const char *mode, const char *message, va_list ap) { fprintf (stderr, "%s:%s:%d: %s: ", program_name, file, line, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *file, int line, const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, file, line, "FATAL", message, ap); va_end (ap); } static const char * nonnull (const char *s) { return s ? s : "(null)"; } static const char * nonempty (const char *s) { return (s && !*s) ? "(empty)" : nonnull (s); } void lt_setenv (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_setenv) setting '%s' to '%s'\n", nonnull (name), nonnull (value)); { #ifdef HAVE_SETENV /* always make a copy, for consistency with !HAVE_SETENV */ char *str = xstrdup (value); setenv (name, str, 1); #else size_t len = strlen (name) + 1 + strlen (value) + 1; char *str = XMALLOC (char, len); sprintf (str, "%s=%s", name, value); if (putenv (str) != EXIT_SUCCESS) { XFREE (str); } #endif } } char * lt_extend_str (const char *orig_value, const char *add, int to_end) { char *new_value; if (orig_value && *orig_value) { size_t orig_value_len = strlen (orig_value); size_t add_len = strlen (add); new_value = XMALLOC (char, add_len + orig_value_len + 1); if (to_end) { strcpy (new_value, orig_value); strcpy (new_value + orig_value_len, add); } else { strcpy (new_value, add); strcpy (new_value + add_len, orig_value); } } else { new_value = xstrdup (add); } return new_value; } void lt_update_exe_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_exe_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); /* some systems can't cope with a ':'-terminated path #' */ size_t len = strlen (new_value); while ((len > 0) && IS_PATH_SEPARATOR (new_value[len-1])) { new_value[--len] = '\0'; } lt_setenv (name, new_value); XFREE (new_value); } } void lt_update_lib_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_lib_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); lt_setenv (name, new_value); XFREE (new_value); } } EOF case $host_os in mingw*) cat <<"EOF" /* Prepares an argument vector before calling spawn(). Note that spawn() does not by itself call the command interpreter (getenv ("COMSPEC") != NULL ? getenv ("COMSPEC") : ({ OSVERSIONINFO v; v.dwOSVersionInfoSize = sizeof(OSVERSIONINFO); GetVersionEx(&v); v.dwPlatformId == VER_PLATFORM_WIN32_NT; }) ? "cmd.exe" : "command.com"). Instead it simply concatenates the arguments, separated by ' ', and calls CreateProcess(). We must quote the arguments since Win32 CreateProcess() interprets characters like ' ', '\t', '\\', '"' (but not '<' and '>') in a special way: - Space and tab are interpreted as delimiters. They are not treated as delimiters if they are surrounded by double quotes: "...". - Unescaped double quotes are removed from the input. Their only effect is that within double quotes, space and tab are treated like normal characters. - Backslashes not followed by double quotes are not special. - But 2*n+1 backslashes followed by a double quote become n backslashes followed by a double quote (n >= 0): \" -> " \\\" -> \" \\\\\" -> \\" */ #define SHELL_SPECIAL_CHARS "\"\\ \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" #define SHELL_SPACE_CHARS " \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" char ** prepare_spawn (char **argv) { size_t argc; char **new_argv; size_t i; /* Count number of arguments. */ for (argc = 0; argv[argc] != NULL; argc++) ; /* Allocate new argument vector. */ new_argv = XMALLOC (char *, argc + 1); /* Put quoted arguments into the new argument vector. */ for (i = 0; i < argc; i++) { const char *string = argv[i]; if (string[0] == '\0') new_argv[i] = xstrdup ("\"\""); else if (strpbrk (string, SHELL_SPECIAL_CHARS) != NULL) { int quote_around = (strpbrk (string, SHELL_SPACE_CHARS) != NULL); size_t length; unsigned int backslashes; const char *s; char *quoted_string; char *p; length = 0; backslashes = 0; if (quote_around) length++; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') length += backslashes + 1; length++; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) length += backslashes + 1; quoted_string = XMALLOC (char, length + 1); p = quoted_string; backslashes = 0; if (quote_around) *p++ = '"'; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') { unsigned int j; for (j = backslashes + 1; j > 0; j--) *p++ = '\\'; } *p++ = c; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) { unsigned int j; for (j = backslashes; j > 0; j--) *p++ = '\\'; *p++ = '"'; } *p = '\0'; new_argv[i] = quoted_string; } else new_argv[i] = (char *) string; } new_argv[argc] = NULL; return new_argv; } EOF ;; esac cat <<"EOF" void lt_dump_script (FILE* f) { EOF func_emit_wrapper yes | $SED -n -e ' s/^\(.\{79\}\)\(..*\)/\1\ \2/ h s/\([\\"]\)/\\\1/g s/$/\\n/ s/\([^\n]*\).*/ fputs ("\1", f);/p g D' cat <<"EOF" } EOF } # end: func_emit_cwrapperexe_src # func_win32_import_lib_p ARG # True if ARG is an import lib, as indicated by $file_magic_cmd func_win32_import_lib_p () { $debug_cmd case `eval $file_magic_cmd \"\$1\" 2>/dev/null | $SED -e 10q` in *import*) : ;; *) false ;; esac } # func_suncc_cstd_abi # !!ONLY CALL THIS FOR SUN CC AFTER $compile_command IS FULLY EXPANDED!! # Several compiler flags select an ABI that is incompatible with the # Cstd library. Avoid specifying it if any are in CXXFLAGS. func_suncc_cstd_abi () { $debug_cmd case " $compile_command " in *" -compat=g "*|*\ -std=c++[0-9][0-9]\ *|*" -library=stdcxx4 "*|*" -library=stlport4 "*) suncc_use_cstd_abi=no ;; *) suncc_use_cstd_abi=yes ;; esac } # func_mode_link arg... func_mode_link () { $debug_cmd case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) # It is impossible to link a dll without this setting, and # we shouldn't force the makefile maintainer to figure out # what system we are compiling for in order to pass an extra # flag for every libtool invocation. # allow_undefined=no # FIXME: Unfortunately, there are problems with the above when trying # to make a dll that has undefined symbols, in which case not # even a static library is built. For now, we need to specify # -no-undefined on the libtool link line when we can be certain # that all symbols are satisfied, otherwise we get a static library. allow_undefined=yes ;; *) allow_undefined=yes ;; esac libtool_args=$nonopt base_compile="$nonopt $@" compile_command=$nonopt finalize_command=$nonopt compile_rpath= finalize_rpath= compile_shlibpath= finalize_shlibpath= convenience= old_convenience= deplibs= old_deplibs= compiler_flags= linker_flags= dllsearchpath= lib_search_path=`pwd` inst_prefix_dir= new_inherited_linker_flags= avoid_version=no bindir= dlfiles= dlprefiles= dlself=no export_dynamic=no export_symbols= export_symbols_regex= generated= libobjs= ltlibs= module=no no_install=no objs= os2dllname= non_pic_objects= precious_files_regex= prefer_static_libs=no preload=false prev= prevarg= release= rpath= xrpath= perm_rpath= temp_rpath= thread_safe=no vinfo= vinfo_number=no weak_libs= single_module=$wl-single_module func_infer_tag $base_compile # We need to know -static, to get the right output filenames. for arg do case $arg in -shared) test yes != "$build_libtool_libs" \ && func_fatal_configuration "cannot build a shared library" build_old_libs=no break ;; -all-static | -static | -static-libtool-libs) case $arg in -all-static) if test yes = "$build_libtool_libs" && test -z "$link_static_flag"; then func_warning "complete static linking is impossible in this configuration" fi if test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; -static) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=built ;; -static-libtool-libs) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; esac build_libtool_libs=no build_old_libs=yes break ;; esac done # See if our shared archives depend on static archives. test -n "$old_archive_from_new_cmds" && build_old_libs=yes # Go through the arguments, transforming them on the way. while test "$#" -gt 0; do arg=$1 shift func_quote_for_eval "$arg" qarg=$func_quote_for_eval_unquoted_result func_append libtool_args " $func_quote_for_eval_result" # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in output) func_append compile_command " @OUTPUT@" func_append finalize_command " @OUTPUT@" ;; esac case $prev in bindir) bindir=$arg prev= continue ;; dlfiles|dlprefiles) $preload || { # Add the symbol object into the linking commands. func_append compile_command " @SYMFILE@" func_append finalize_command " @SYMFILE@" preload=: } case $arg in *.la | *.lo) ;; # We handle these cases below. force) if test no = "$dlself"; then dlself=needless export_dynamic=yes fi prev= continue ;; self) if test dlprefiles = "$prev"; then dlself=yes elif test dlfiles = "$prev" && test yes != "$dlopen_self"; then dlself=yes else dlself=needless export_dynamic=yes fi prev= continue ;; *) if test dlfiles = "$prev"; then func_append dlfiles " $arg" else func_append dlprefiles " $arg" fi prev= continue ;; esac ;; expsyms) export_symbols=$arg test -f "$arg" \ || func_fatal_error "symbol file '$arg' does not exist" prev= continue ;; expsyms_regex) export_symbols_regex=$arg prev= continue ;; framework) case $host in *-*-darwin*) case "$deplibs " in *" $qarg.ltframework "*) ;; *) func_append deplibs " $qarg.ltframework" # this is fixed later ;; esac ;; esac prev= continue ;; inst_prefix) inst_prefix_dir=$arg prev= continue ;; mllvm) # Clang does not use LLVM to link, so we can simply discard any # '-mllvm $arg' options when doing the link step. prev= continue ;; objectlist) if test -f "$arg"; then save_arg=$arg moreargs= for fil in `cat "$save_arg"` do # func_append moreargs " $fil" arg=$fil # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result if test none != "$pic_object"; then # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object fi # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi done else func_fatal_error "link input file '$arg' does not exist" fi arg=$save_arg prev= continue ;; os2dllname) os2dllname=$arg prev= continue ;; precious_regex) precious_files_regex=$arg prev= continue ;; release) release=-$arg prev= continue ;; rpath | xrpath) # We need an absolute path. case $arg in [\\/]* | [A-Za-z]:[\\/]*) ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac if test rpath = "$prev"; then case "$rpath " in *" $arg "*) ;; *) func_append rpath " $arg" ;; esac else case "$xrpath " in *" $arg "*) ;; *) func_append xrpath " $arg" ;; esac fi prev= continue ;; shrext) shrext_cmds=$arg prev= continue ;; weak) func_append weak_libs " $arg" prev= continue ;; xcclinker) func_append linker_flags " $qarg" func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xcompiler) func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xlinker) func_append linker_flags " $qarg" func_append compiler_flags " $wl$qarg" prev= func_append compile_command " $wl$qarg" func_append finalize_command " $wl$qarg" continue ;; *) eval "$prev=\"\$arg\"" prev= continue ;; esac fi # test -n "$prev" prevarg=$arg case $arg in -all-static) if test -n "$link_static_flag"; then # See comment for -static flag below, for more details. func_append compile_command " $link_static_flag" func_append finalize_command " $link_static_flag" fi continue ;; -allow-undefined) # FIXME: remove this flag sometime in the future. func_fatal_error "'-allow-undefined' must not be used because it is the default" ;; -avoid-version) avoid_version=yes continue ;; -bindir) prev=bindir continue ;; -dlopen) prev=dlfiles continue ;; -dlpreopen) prev=dlprefiles continue ;; -export-dynamic) export_dynamic=yes continue ;; -export-symbols | -export-symbols-regex) if test -n "$export_symbols" || test -n "$export_symbols_regex"; then func_fatal_error "more than one -exported-symbols argument is not allowed" fi if test X-export-symbols = "X$arg"; then prev=expsyms else prev=expsyms_regex fi continue ;; -framework) prev=framework continue ;; -inst-prefix-dir) prev=inst_prefix continue ;; # The native IRIX linker understands -LANG:*, -LIST:* and -LNO:* # so, if we see these flags be careful not to treat them like -L -L[A-Z][A-Z]*:*) case $with_gcc/$host in no/*-*-irix* | /*-*-irix*) func_append compile_command " $arg" func_append finalize_command " $arg" ;; esac continue ;; -L*) func_stripname "-L" '' "$arg" if test -z "$func_stripname_result"; then if test "$#" -gt 0; then func_fatal_error "require no space between '-L' and '$1'" else func_fatal_error "need path for '-L' option" fi fi func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) absdir=`cd "$dir" && pwd` test -z "$absdir" && \ func_fatal_error "cannot determine absolute directory name of '$dir'" dir=$absdir ;; esac case "$deplibs " in *" -L$dir "* | *" $arg "*) # Will only happen for absolute or sysroot arguments ;; *) # Preserve sysroot, but never include relative directories case $dir in [\\/]* | [A-Za-z]:[\\/]* | =*) func_append deplibs " $arg" ;; *) func_append deplibs " -L$dir" ;; esac func_append lib_search_path " $dir" ;; esac case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$dir" | $SED 's*/lib$*/bin*'` case :$dllsearchpath: in *":$dir:"*) ;; ::) dllsearchpath=$dir;; *) func_append dllsearchpath ":$dir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac continue ;; -l*) if test X-lc = "X$arg" || test X-lm = "X$arg"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-beos* | *-cegcc* | *-*-haiku*) # These systems don't actually have a C or math library (as such) continue ;; *-*-os2*) # These systems don't actually have a C library (as such) test X-lc = "X$arg" && continue ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly* | *-*-bitrig*) # Do not include libc due to us having libc/libc_r. test X-lc = "X$arg" && continue ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C and math libraries are in the System framework func_append deplibs " System.ltframework" continue ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype test X-lc = "X$arg" && continue ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work test X-lc = "X$arg" && continue ;; esac elif test X-lc_r = "X$arg"; then case $host in *-*-openbsd* | *-*-freebsd* | *-*-dragonfly* | *-*-bitrig*) # Do not include libc_r directly, use -pthread flag. continue ;; esac fi func_append deplibs " $arg" continue ;; -mllvm) prev=mllvm continue ;; -module) module=yes continue ;; # Tru64 UNIX uses -model [arg] to determine the layout of C++ # classes, name mangling, and exception handling. # Darwin uses the -arch flag to determine output architecture. -model|-arch|-isysroot|--sysroot) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" prev=xcompiler continue ;; -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case "$new_inherited_linker_flags " in *" $arg "*) ;; * ) func_append new_inherited_linker_flags " $arg" ;; esac continue ;; -multi_module) single_module=$wl-multi_module continue ;; -no-fast-install) fast_install=no continue ;; -no-install) case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-darwin* | *-cegcc*) # The PATH hackery in wrapper scripts is required on Windows # and Darwin in order for the loader to find any dlls it needs. func_warning "'-no-install' is ignored for $host" func_warning "assuming '-no-fast-install' instead" fast_install=no ;; *) no_install=yes ;; esac continue ;; -no-undefined) allow_undefined=no continue ;; -objectlist) prev=objectlist continue ;; -os2dllname) prev=os2dllname continue ;; -o) prev=output ;; -precious-files-regex) prev=precious_regex continue ;; -release) prev=release continue ;; -rpath) prev=rpath continue ;; -R) prev=xrpath continue ;; -R*) func_stripname '-R' '' "$arg" dir=$func_stripname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; =*) func_stripname '=' '' "$dir" dir=$lt_sysroot$func_stripname_result ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac continue ;; -shared) # The effects of -shared are defined in a previous loop. continue ;; -shrext) prev=shrext continue ;; -static | -static-libtool-libs) # The effects of -static are defined in a previous loop. # We used to do the same as -all-static on platforms that # didn't have a PIC flag, but the assumption that the effects # would be equivalent was wrong. It would break on at least # Digital Unix and AIX. continue ;; -thread-safe) thread_safe=yes continue ;; -version-info) prev=vinfo continue ;; -version-number) prev=vinfo vinfo_number=yes continue ;; -weak) prev=weak continue ;; -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $func_quote_for_eval_result" func_append compiler_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Wl,*) func_stripname '-Wl,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $wl$func_quote_for_eval_result" func_append compiler_flags " $wl$func_quote_for_eval_result" func_append linker_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Xcompiler) prev=xcompiler continue ;; -Xlinker) prev=xlinker continue ;; -XCClinker) prev=xcclinker continue ;; # -msg_* for osf cc -msg_*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; # Flags to be passed through unchanged, with rationale: # -64, -mips[0-9] enable 64-bit mode for the SGI compiler # -r[0-9][0-9]* specify processor for the SGI compiler # -xarch=*, -xtarget=* enable 64-bit mode for the Sun compiler # +DA*, +DD* enable 64-bit mode for the HP compiler # -q* compiler args for the IBM compiler # -m*, -t[45]*, -txscale* architecture-specific flags for GCC # -F/path path to uninstalled frameworks, gcc on darwin # -p, -pg, --coverage, -fprofile-* profiling flags for GCC # -fstack-protector* stack protector flags for GCC # @file GCC response files # -tp=* Portland pgcc target processor selection # --sysroot=* for sysroot support # -O*, -g*, -flto*, -fwhopr*, -fuse-linker-plugin GCC link-time optimization # -specs=* GCC specs files # -stdlib=* select c++ std lib with clang # -fsanitize=* Clang/GCC memory and address sanitizer # -fuse-ld=* Linker select flags for GCC # -static-* direct GCC to link specific libraries statically # -fcilkplus Cilk Plus language extension features for C/C++ -64|-mips[0-9]|-r[0-9][0-9]*|-xarch=*|-xtarget=*|+DA*|+DD*|-q*|-m*| \ -t[45]*|-txscale*|-p|-pg|--coverage|-fprofile-*|-F*|@*|-tp=*|--sysroot=*| \ -O*|-g*|-flto*|-fwhopr*|-fuse-linker-plugin|-fstack-protector*|-stdlib=*| \ -specs=*|-fsanitize=*|-fuse-ld=*|-static-*|-fcilkplus) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result func_append compile_command " $arg" func_append finalize_command " $arg" func_append compiler_flags " $arg" continue ;; -Z*) if test os2 = "`expr $host : '.*\(os2\)'`"; then # OS/2 uses -Zxxx to specify OS/2-specific options compiler_flags="$compiler_flags $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case $arg in -Zlinker | -Zstack) prev=xcompiler ;; esac continue else # Otherwise treat like 'Some other compiler flag' below func_quote_for_eval "$arg" arg=$func_quote_for_eval_result fi ;; # Some other compiler flag. -* | +*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; *.$objext) # A standard object. func_append objs " $arg" ;; *.lo) # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result test none = "$pic_object" || { # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object } # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi ;; *.$libext) # An archive. func_append deplibs " $arg" func_append old_deplibs " $arg" continue ;; *.la) # A libtool-controlled library. func_resolve_sysroot "$arg" if test dlfiles = "$prev"; then # This library was specified with -dlopen. func_append dlfiles " $func_resolve_sysroot_result" prev= elif test dlprefiles = "$prev"; then # The library was specified with -dlpreopen. func_append dlprefiles " $func_resolve_sysroot_result" prev= else func_append deplibs " $func_resolve_sysroot_result" fi continue ;; # Some other compiler argument. *) # Unknown arguments in both finalize_command and compile_command need # to be aesthetically quoted because they are evaled later. func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; esac # arg # Now actually substitute the argument into the commands. if test -n "$arg"; then func_append compile_command " $arg" func_append finalize_command " $arg" fi done # argument parsing loop test -n "$prev" && \ func_fatal_help "the '$prevarg' option requires an argument" if test yes = "$export_dynamic" && test -n "$export_dynamic_flag_spec"; then eval arg=\"$export_dynamic_flag_spec\" func_append compile_command " $arg" func_append finalize_command " $arg" fi oldlibs= # calculate the name of the file, without its directory func_basename "$output" outputname=$func_basename_result libobjs_save=$libobjs if test -n "$shlibpath_var"; then # get the directories listed in $shlibpath_var eval shlib_search_path=\`\$ECHO \"\$$shlibpath_var\" \| \$SED \'s/:/ /g\'\` else shlib_search_path= fi eval sys_lib_search_path=\"$sys_lib_search_path_spec\" eval sys_lib_dlsearch_path=\"$sys_lib_dlsearch_path_spec\" # Definition is injected by LT_CONFIG during libtool generation. func_munge_path_list sys_lib_dlsearch_path "$LT_SYS_LIBRARY_PATH" func_dirname "$output" "/" "" output_objdir=$func_dirname_result$objdir func_to_tool_file "$output_objdir/" tool_output_objdir=$func_to_tool_file_result # Create the object directory. func_mkdir_p "$output_objdir" # Determine the type of output case $output in "") func_fatal_help "you must specify an output file" ;; *.$libext) linkmode=oldlib ;; *.lo | *.$objext) linkmode=obj ;; *.la) linkmode=lib ;; *) linkmode=prog ;; # Anything else should be a program. esac specialdeplibs= libs= # Find all interdependent deplibs by searching for libraries # that are linked more than once (e.g. -la -lb -la) for deplib in $deplibs; do if $opt_preserve_dup_deps; then case "$libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append libs " $deplib" done if test lib = "$linkmode"; then libs="$predeps $libs $compiler_lib_search_path $postdeps" # Compute libraries that are listed more than once in $predeps # $postdeps and mark them as special (i.e., whose duplicates are # not to be eliminated). pre_post_deps= if $opt_duplicate_compiler_generated_deps; then for pre_post_dep in $predeps $postdeps; do case "$pre_post_deps " in *" $pre_post_dep "*) func_append specialdeplibs " $pre_post_deps" ;; esac func_append pre_post_deps " $pre_post_dep" done fi pre_post_deps= fi deplibs= newdependency_libs= newlib_search_path= need_relink=no # whether we're linking any uninstalled libtool libraries notinst_deplibs= # not-installed libtool libraries notinst_path= # paths that contain not-installed libtool libraries case $linkmode in lib) passes="conv dlpreopen link" for file in $dlfiles $dlprefiles; do case $file in *.la) ;; *) func_fatal_help "libraries can '-dlopen' only libtool libraries: $file" ;; esac done ;; prog) compile_deplibs= finalize_deplibs= alldeplibs=false newdlfiles= newdlprefiles= passes="conv scan dlopen dlpreopen link" ;; *) passes="conv" ;; esac for pass in $passes; do # The preopen pass in lib mode reverses $deplibs; put it back here # so that -L comes before libs that need it for instance... if test lib,link = "$linkmode,$pass"; then ## FIXME: Find the place where the list is rebuilt in the wrong ## order, and fix it there properly tmp_deplibs= for deplib in $deplibs; do tmp_deplibs="$deplib $tmp_deplibs" done deplibs=$tmp_deplibs fi if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass"; then libs=$deplibs deplibs= fi if test prog = "$linkmode"; then case $pass in dlopen) libs=$dlfiles ;; dlpreopen) libs=$dlprefiles ;; link) libs="$deplibs %DEPLIBS%" test "X$link_all_deplibs" != Xno && libs="$libs $dependency_libs" ;; esac fi if test lib,dlpreopen = "$linkmode,$pass"; then # Collect and forward deplibs of preopened libtool libs for lib in $dlprefiles; do # Ignore non-libtool-libs dependency_libs= func_resolve_sysroot "$lib" case $lib in *.la) func_source "$func_resolve_sysroot_result" ;; esac # Collect preopened libtool deplibs, except any this library # has declared as weak libs for deplib in $dependency_libs; do func_basename "$deplib" deplib_base=$func_basename_result case " $weak_libs " in *" $deplib_base "*) ;; *) func_append deplibs " $deplib" ;; esac done done libs=$dlprefiles fi if test dlopen = "$pass"; then # Collect dlpreopened libraries save_deplibs=$deplibs deplibs= fi for deplib in $libs; do lib= found=false case $deplib in -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append compiler_flags " $deplib" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -l*) if test lib != "$linkmode" && test prog != "$linkmode"; then func_warning "'-l' is ignored for archives/objects" continue fi func_stripname '-l' '' "$deplib" name=$func_stripname_result if test lib = "$linkmode"; then searchdirs="$newlib_search_path $lib_search_path $compiler_lib_search_dirs $sys_lib_search_path $shlib_search_path" else searchdirs="$newlib_search_path $lib_search_path $sys_lib_search_path $shlib_search_path" fi for searchdir in $searchdirs; do for search_ext in .la $std_shrext .so .a; do # Search the libtool library lib=$searchdir/lib$name$search_ext if test -f "$lib"; then if test .la = "$search_ext"; then found=: else found=false fi break 2 fi done done if $found; then # deplib is a libtool library # If $allow_libtool_libs_with_static_runtimes && $deplib is a stdlib, # We need to do some special things here, and not later. if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $deplib "*) if func_lalib_p "$lib"; then library_names= old_library= func_source "$lib" for l in $old_library $library_names; do ll=$l done if test "X$ll" = "X$old_library"; then # only static version available found=false func_dirname "$lib" "" "." ladir=$func_dirname_result lib=$ladir/$old_library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi fi ;; *) ;; esac fi else # deplib doesn't seem to be a libtool library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi ;; # -l *.ltframework) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -L*) case $linkmode in lib) deplibs="$deplib $deplibs" test conv = "$pass" && continue newdependency_libs="$deplib $newdependency_libs" func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; prog) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi if test scan = "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; *) func_warning "'-L' is ignored for archives/objects" ;; esac # linkmode continue ;; # -L -R*) if test link = "$pass"; then func_stripname '-R' '' "$deplib" func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # Make sure the xrpath contains only unique directories. case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac fi deplibs="$deplib $deplibs" continue ;; *.la) func_resolve_sysroot "$deplib" lib=$func_resolve_sysroot_result ;; *.$libext) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi case $linkmode in lib) # Linking convenience modules into shared libraries is allowed, # but linking other static libraries is non-portable. case " $dlpreconveniencelibs " in *" $deplib "*) ;; *) valid_a_lib=false case $deplibs_check_method in match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` if eval "\$ECHO \"$deplib\"" 2>/dev/null | $SED 10q \ | $EGREP "$match_pattern_regex" > /dev/null; then valid_a_lib=: fi ;; pass_all) valid_a_lib=: ;; esac if $valid_a_lib; then echo $ECHO "*** Warning: Linking the shared library $output against the" $ECHO "*** static library $deplib is not portable!" deplibs="$deplib $deplibs" else echo $ECHO "*** Warning: Trying to link with static lib archive $deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because the file extensions .$libext of this argument makes me believe" echo "*** that it is just a static archive that I should not use here." fi ;; esac continue ;; prog) if test link != "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi continue ;; esac # linkmode ;; # *.$libext *.lo | *.$objext) if test conv = "$pass"; then deplibs="$deplib $deplibs" elif test prog = "$linkmode"; then if test dlpreopen = "$pass" || test yes != "$dlopen_support" || test no = "$build_libtool_libs"; then # If there is no dlopen support or we're linking statically, # we need to preload. func_append newdlprefiles " $deplib" compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append newdlfiles " $deplib" fi fi continue ;; %DEPLIBS%) alldeplibs=: continue ;; esac # case $deplib $found || test -f "$lib" \ || func_fatal_error "cannot find the library '$lib' or unhandled argument '$deplib'" # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$lib" \ || func_fatal_error "'$lib' is not a valid libtool archive" func_dirname "$lib" "" "." ladir=$func_dirname_result dlname= dlopen= dlpreopen= libdir= library_names= old_library= inherited_linker_flags= # If the library was installed with an old release of libtool, # it will not redefine variables installed, or shouldnotlink installed=yes shouldnotlink=no avoidtemprpath= # Read the .la file func_source "$lib" # Convert "-framework foo" to "foo.ltframework" if test -n "$inherited_linker_flags"; then tmp_inherited_linker_flags=`$ECHO "$inherited_linker_flags" | $SED 's/-framework \([^ $]*\)/\1.ltframework/g'` for tmp_inherited_linker_flag in $tmp_inherited_linker_flags; do case " $new_inherited_linker_flags " in *" $tmp_inherited_linker_flag "*) ;; *) func_append new_inherited_linker_flags " $tmp_inherited_linker_flag";; esac done fi dependency_libs=`$ECHO " $dependency_libs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass" || { test prog != "$linkmode" && test lib != "$linkmode"; }; then test -n "$dlopen" && func_append dlfiles " $dlopen" test -n "$dlpreopen" && func_append dlprefiles " $dlpreopen" fi if test conv = "$pass"; then # Only check for convenience libraries deplibs="$lib $deplibs" if test -z "$libdir"; then if test -z "$old_library"; then func_fatal_error "cannot find name of link library for '$lib'" fi # It is a libtool convenience library, so add in its objects. func_append convenience " $ladir/$objdir/$old_library" func_append old_convenience " $ladir/$objdir/$old_library" tmp_libs= for deplib in $dependency_libs; do deplibs="$deplib $deplibs" if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done elif test prog != "$linkmode" && test lib != "$linkmode"; then func_fatal_error "'$lib' is not a convenience library" fi continue fi # $pass = conv # Get the name of the library we link against. linklib= if test -n "$old_library" && { test yes = "$prefer_static_libs" || test built,no = "$prefer_static_libs,$installed"; }; then linklib=$old_library else for l in $old_library $library_names; do linklib=$l done fi if test -z "$linklib"; then func_fatal_error "cannot find name of link library for '$lib'" fi # This library was specified with -dlopen. if test dlopen = "$pass"; then test -z "$libdir" \ && func_fatal_error "cannot -dlopen a convenience library: '$lib'" if test -z "$dlname" || test yes != "$dlopen_support" || test no = "$build_libtool_libs" then # If there is no dlname, no dlopen support or we're linking # statically, we need to preload. We also need to preload any # dependent libraries so libltdl's deplib preloader doesn't # bomb out in the load deplibs phase. func_append dlprefiles " $lib $dependency_libs" else func_append newdlfiles " $lib" fi continue fi # $pass = dlopen # We need an absolute path. case $ladir in [\\/]* | [A-Za-z]:[\\/]*) abs_ladir=$ladir ;; *) abs_ladir=`cd "$ladir" && pwd` if test -z "$abs_ladir"; then func_warning "cannot determine absolute directory name of '$ladir'" func_warning "passing it literally to the linker, although it might fail" abs_ladir=$ladir fi ;; esac func_basename "$lib" laname=$func_basename_result # Find the relevant object directory and library name. if test yes = "$installed"; then if test ! -f "$lt_sysroot$libdir/$linklib" && test -f "$abs_ladir/$linklib"; then func_warning "library '$lib' was moved." dir=$ladir absdir=$abs_ladir libdir=$abs_ladir else dir=$lt_sysroot$libdir absdir=$lt_sysroot$libdir fi test yes = "$hardcode_automatic" && avoidtemprpath=yes else if test ! -f "$ladir/$objdir/$linklib" && test -f "$abs_ladir/$linklib"; then dir=$ladir absdir=$abs_ladir # Remove this search path later func_append notinst_path " $abs_ladir" else dir=$ladir/$objdir absdir=$abs_ladir/$objdir # Remove this search path later func_append notinst_path " $abs_ladir" fi fi # $installed = yes func_stripname 'lib' '.la' "$laname" name=$func_stripname_result # This library was specified with -dlpreopen. if test dlpreopen = "$pass"; then if test -z "$libdir" && test prog = "$linkmode"; then func_fatal_error "only libraries may -dlpreopen a convenience library: '$lib'" fi case $host in # special handling for platforms with PE-DLLs. *cygwin* | *mingw* | *cegcc* ) # Linker will automatically link against shared library if both # static and shared are present. Therefore, ensure we extract # symbols from the import library if a shared library is present # (otherwise, the dlopen module name will be incorrect). We do # this by putting the import library name into $newdlprefiles. # We recover the dlopen module name by 'saving' the la file # name in a special purpose variable, and (later) extracting the # dlname from the la file. if test -n "$dlname"; then func_tr_sh "$dir/$linklib" eval "libfile_$func_tr_sh_result=\$abs_ladir/\$laname" func_append newdlprefiles " $dir/$linklib" else func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" fi ;; * ) # Prefer using a static library (so that no silly _DYNAMIC symbols # are required to link). if test -n "$old_library"; then func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" # Otherwise, use the dlname, so that lt_dlopen finds it. elif test -n "$dlname"; then func_append newdlprefiles " $dir/$dlname" else func_append newdlprefiles " $dir/$linklib" fi ;; esac fi # $pass = dlpreopen if test -z "$libdir"; then # Link the convenience library if test lib = "$linkmode"; then deplibs="$dir/$old_library $deplibs" elif test prog,link = "$linkmode,$pass"; then compile_deplibs="$dir/$old_library $compile_deplibs" finalize_deplibs="$dir/$old_library $finalize_deplibs" else deplibs="$lib $deplibs" # used for prog,scan pass fi continue fi if test prog = "$linkmode" && test link != "$pass"; then func_append newlib_search_path " $ladir" deplibs="$lib $deplibs" linkalldeplibs=false if test no != "$link_all_deplibs" || test -z "$library_names" || test no = "$build_libtool_libs"; then linkalldeplibs=: fi tmp_libs= for deplib in $dependency_libs; do case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; esac # Need to link against all dependency_libs? if $linkalldeplibs; then deplibs="$deplib $deplibs" else # Need to hardcode shared library paths # or/and link against static libraries newdependency_libs="$deplib $newdependency_libs" fi if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done # for deplib continue fi # $linkmode = prog... if test prog,link = "$linkmode,$pass"; then if test -n "$library_names" && { { test no = "$prefer_static_libs" || test built,yes = "$prefer_static_libs,$installed"; } || test -z "$old_library"; }; then # We need to hardcode the library path if test -n "$shlibpath_var" && test -z "$avoidtemprpath"; then # Make sure the rpath contains only unique directories. case $temp_rpath: in *"$absdir:"*) ;; *) func_append temp_rpath "$absdir:" ;; esac fi # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi # $linkmode,$pass = prog,link... if $alldeplibs && { test pass_all = "$deplibs_check_method" || { test yes = "$build_libtool_libs" && test -n "$library_names"; }; }; then # We only need to search for static libraries continue fi fi link_static=no # Whether the deplib will be linked statically use_static_libs=$prefer_static_libs if test built = "$use_static_libs" && test yes = "$installed"; then use_static_libs=no fi if test -n "$library_names" && { test no = "$use_static_libs" || test -z "$old_library"; }; then case $host in *cygwin* | *mingw* | *cegcc* | *os2*) # No point in relinking DLLs because paths are not encoded func_append notinst_deplibs " $lib" need_relink=no ;; *) if test no = "$installed"; then func_append notinst_deplibs " $lib" need_relink=yes fi ;; esac # This is a shared library # Warn about portability, can't link against -module's on some # systems (darwin). Don't bleat about dlopened modules though! dlopenmodule= for dlpremoduletest in $dlprefiles; do if test "X$dlpremoduletest" = "X$lib"; then dlopenmodule=$dlpremoduletest break fi done if test -z "$dlopenmodule" && test yes = "$shouldnotlink" && test link = "$pass"; then echo if test prog = "$linkmode"; then $ECHO "*** Warning: Linking the executable $output against the loadable module" else $ECHO "*** Warning: Linking the shared library $output against the loadable module" fi $ECHO "*** $linklib is not portable!" fi if test lib = "$linkmode" && test yes = "$hardcode_into_libs"; then # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi if test -n "$old_archive_from_expsyms_cmds"; then # figure out the soname set dummy $library_names shift realname=$1 shift libname=`eval "\\$ECHO \"$libname_spec\""` # use dlname if we got it. it's perfectly good, no? if test -n "$dlname"; then soname=$dlname elif test -n "$soname_spec"; then # bleh windows case $host in *cygwin* | mingw* | *cegcc* | *os2*) func_arith $current - $age major=$func_arith_result versuffix=-$major ;; esac eval soname=\"$soname_spec\" else soname=$realname fi # Make a new name for the extract_expsyms_cmds to use soroot=$soname func_basename "$soroot" soname=$func_basename_result func_stripname 'lib' '.dll' "$soname" newlib=libimp-$func_stripname_result.a # If the library has no export list, then create one now if test -f "$output_objdir/$soname-def"; then : else func_verbose "extracting exported symbol list from '$soname'" func_execute_cmds "$extract_expsyms_cmds" 'exit $?' fi # Create $newlib if test -f "$output_objdir/$newlib"; then :; else func_verbose "generating import library for '$soname'" func_execute_cmds "$old_archive_from_expsyms_cmds" 'exit $?' fi # make sure the library variables are pointing to the new library dir=$output_objdir linklib=$newlib fi # test -n "$old_archive_from_expsyms_cmds" if test prog = "$linkmode" || test relink != "$opt_mode"; then add_shlibpath= add_dir= add= lib_linked=yes case $hardcode_action in immediate | unsupported) if test no = "$hardcode_direct"; then add=$dir/$linklib case $host in *-*-sco3.2v5.0.[024]*) add_dir=-L$dir ;; *-*-sysv4*uw2*) add_dir=-L$dir ;; *-*-sysv5OpenUNIX* | *-*-sysv5UnixWare7.[01].[10]* | \ *-*-unixware7*) add_dir=-L$dir ;; *-*-darwin* ) # if the lib is a (non-dlopened) module then we cannot # link against it, someone is ignoring the earlier warnings if /usr/bin/file -L $add 2> /dev/null | $GREP ": [^:]* bundle" >/dev/null; then if test "X$dlopenmodule" != "X$lib"; then $ECHO "*** Warning: lib $linklib is a module, not a shared library" if test -z "$old_library"; then echo echo "*** And there doesn't seem to be a static archive available" echo "*** The link will probably fail, sorry" else add=$dir/$old_library fi elif test -n "$old_library"; then add=$dir/$old_library fi fi esac elif test no = "$hardcode_minus_L"; then case $host in *-*-sunos*) add_shlibpath=$dir ;; esac add_dir=-L$dir add=-l$name elif test no = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; relink) if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$dir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$absdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name elif test yes = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; *) lib_linked=no ;; esac if test yes != "$lib_linked"; then func_fatal_configuration "unsupported hardcode properties" fi if test -n "$add_shlibpath"; then case :$compile_shlibpath: in *":$add_shlibpath:"*) ;; *) func_append compile_shlibpath "$add_shlibpath:" ;; esac fi if test prog = "$linkmode"; then test -n "$add_dir" && compile_deplibs="$add_dir $compile_deplibs" test -n "$add" && compile_deplibs="$add $compile_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" if test yes != "$hardcode_direct" && test yes != "$hardcode_minus_L" && test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac fi fi fi if test prog = "$linkmode" || test relink = "$opt_mode"; then add_shlibpath= add_dir= add= # Finalize command for both is simple: just hardcode it. if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$libdir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$libdir add=-l$name elif test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac add=-l$name elif test yes = "$hardcode_automatic"; then if test -n "$inst_prefix_dir" && test -f "$inst_prefix_dir$libdir/$linklib"; then add=$inst_prefix_dir$libdir/$linklib else add=$libdir/$linklib fi else # We cannot seem to hardcode it, guess we'll fake it. add_dir=-L$libdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name fi if test prog = "$linkmode"; then test -n "$add_dir" && finalize_deplibs="$add_dir $finalize_deplibs" test -n "$add" && finalize_deplibs="$add $finalize_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" fi fi elif test prog = "$linkmode"; then # Here we assume that one of hardcode_direct or hardcode_minus_L # is not unsupported. This is valid on all known static and # shared platforms. if test unsupported != "$hardcode_direct"; then test -n "$old_library" && linklib=$old_library compile_deplibs="$dir/$linklib $compile_deplibs" finalize_deplibs="$dir/$linklib $finalize_deplibs" else compile_deplibs="-l$name -L$dir $compile_deplibs" finalize_deplibs="-l$name -L$dir $finalize_deplibs" fi elif test yes = "$build_libtool_libs"; then # Not a shared library if test pass_all != "$deplibs_check_method"; then # We're trying link a shared library against a static one # but the system doesn't support it. # Just print a warning and add the library to dependency_libs so # that the program can be linked against the static library. echo $ECHO "*** Warning: This system cannot link to static lib archive $lib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have." if test yes = "$module"; then echo "*** But as you try to build a module library, libtool will still create " echo "*** a static module, that should work as long as the dlopening application" echo "*** is linked with the -dlopen flag to resolve symbols at runtime." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi else deplibs="$dir/$old_library $deplibs" link_static=yes fi fi # link shared/static library? if test lib = "$linkmode"; then if test -n "$dependency_libs" && { test yes != "$hardcode_into_libs" || test yes = "$build_old_libs" || test yes = "$link_static"; }; then # Extract -R from dependency_libs temp_deplibs= for libdir in $dependency_libs; do case $libdir in -R*) func_stripname '-R' '' "$libdir" temp_xrpath=$func_stripname_result case " $xrpath " in *" $temp_xrpath "*) ;; *) func_append xrpath " $temp_xrpath";; esac;; *) func_append temp_deplibs " $libdir";; esac done dependency_libs=$temp_deplibs fi func_append newlib_search_path " $absdir" # Link against this library test no = "$link_static" && newdependency_libs="$abs_ladir/$laname $newdependency_libs" # ... and its dependency_libs tmp_libs= for deplib in $dependency_libs; do newdependency_libs="$deplib $newdependency_libs" case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result";; *) func_resolve_sysroot "$deplib" ;; esac if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $func_resolve_sysroot_result "*) func_append specialdeplibs " $func_resolve_sysroot_result" ;; esac fi func_append tmp_libs " $func_resolve_sysroot_result" done if test no != "$link_all_deplibs"; then # Add the search paths of all dependency libraries for deplib in $dependency_libs; do path= case $deplib in -L*) path=$deplib ;; *.la) func_resolve_sysroot "$deplib" deplib=$func_resolve_sysroot_result func_dirname "$deplib" "" "." dir=$func_dirname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) absdir=$dir ;; *) absdir=`cd "$dir" && pwd` if test -z "$absdir"; then func_warning "cannot determine absolute directory name of '$dir'" absdir=$dir fi ;; esac if $GREP "^installed=no" $deplib > /dev/null; then case $host in *-*-darwin*) depdepl= eval deplibrary_names=`$SED -n -e 's/^library_names=\(.*\)$/\1/p' $deplib` if test -n "$deplibrary_names"; then for tmp in $deplibrary_names; do depdepl=$tmp done if test -f "$absdir/$objdir/$depdepl"; then depdepl=$absdir/$objdir/$depdepl darwin_install_name=`$OTOOL -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` if test -z "$darwin_install_name"; then darwin_install_name=`$OTOOL64 -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` fi func_append compiler_flags " $wl-dylib_file $wl$darwin_install_name:$depdepl" func_append linker_flags " -dylib_file $darwin_install_name:$depdepl" path= fi fi ;; *) path=-L$absdir/$objdir ;; esac else eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $deplib` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" test "$absdir" != "$libdir" && \ func_warning "'$deplib' seems to be moved" path=-L$absdir fi ;; esac case " $deplibs " in *" $path "*) ;; *) deplibs="$path $deplibs" ;; esac done fi # link_all_deplibs != no fi # linkmode = lib done # for deplib in $libs if test link = "$pass"; then if test prog = "$linkmode"; then compile_deplibs="$new_inherited_linker_flags $compile_deplibs" finalize_deplibs="$new_inherited_linker_flags $finalize_deplibs" else compiler_flags="$compiler_flags "`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` fi fi dependency_libs=$newdependency_libs if test dlpreopen = "$pass"; then # Link the dlpreopened libraries before other libraries for deplib in $save_deplibs; do deplibs="$deplib $deplibs" done fi if test dlopen != "$pass"; then test conv = "$pass" || { # Make sure lib_search_path contains only unique directories. lib_search_path= for dir in $newlib_search_path; do case "$lib_search_path " in *" $dir "*) ;; *) func_append lib_search_path " $dir" ;; esac done newlib_search_path= } if test prog,link = "$linkmode,$pass"; then vars="compile_deplibs finalize_deplibs" else vars=deplibs fi for var in $vars dependency_libs; do # Add libraries to $var in reverse order eval tmp_libs=\"\$$var\" new_libs= for deplib in $tmp_libs; do # FIXME: Pedantically, this is the right thing to do, so # that some nasty dependency loop isn't accidentally # broken: #new_libs="$deplib $new_libs" # Pragmatically, this seems to cause very few problems in # practice: case $deplib in -L*) new_libs="$deplib $new_libs" ;; -R*) ;; *) # And here is the reason: when a library appears more # than once as an explicit dependence of a library, or # is implicitly linked in more than once by the # compiler, it is considered special, and multiple # occurrences thereof are not removed. Compare this # with having the same library being listed as a # dependency of multiple other libraries: in this case, # we know (pedantically, we assume) the library does not # need to be listed more than once, so we keep only the # last copy. This is not always right, but it is rare # enough that we require users that really mean to play # such unportable linking tricks to link the library # using -Wl,-lname, so that libtool does not consider it # for duplicate removal. case " $specialdeplibs " in *" $deplib "*) new_libs="$deplib $new_libs" ;; *) case " $new_libs " in *" $deplib "*) ;; *) new_libs="$deplib $new_libs" ;; esac ;; esac ;; esac done tmp_libs= for deplib in $new_libs; do case $deplib in -L*) case " $tmp_libs " in *" $deplib "*) ;; *) func_append tmp_libs " $deplib" ;; esac ;; *) func_append tmp_libs " $deplib" ;; esac done eval $var=\"$tmp_libs\" done # for var fi # Add Sun CC postdeps if required: test CXX = "$tagname" && { case $host_os in linux*) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; solaris*) func_cc_basename "$CC" case $func_cc_basename_result in CC* | sunCC*) func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; esac } # Last step: remove runtime libs from dependency_libs # (they stay in deplibs) tmp_libs= for i in $dependency_libs; do case " $predeps $postdeps $compiler_lib_search_path " in *" $i "*) i= ;; esac if test -n "$i"; then func_append tmp_libs " $i" fi done dependency_libs=$tmp_libs done # for pass if test prog = "$linkmode"; then dlfiles=$newdlfiles fi if test prog = "$linkmode" || test lib = "$linkmode"; then dlprefiles=$newdlprefiles fi case $linkmode in oldlib) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for archives" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for archives" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for archives" test -n "$xrpath" && \ func_warning "'-R' is ignored for archives" test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for archives" test -n "$release" && \ func_warning "'-release' is ignored for archives" test -n "$export_symbols$export_symbols_regex" && \ func_warning "'-export-symbols' is ignored for archives" # Now set the variables for building old libraries. build_libtool_libs=no oldlibs=$output func_append objs "$old_deplibs" ;; lib) # Make sure we only generate libraries of the form 'libNAME.la'. case $outputname in lib*) func_stripname 'lib' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" ;; *) test no = "$module" \ && func_fatal_help "libtool library '$output' must begin with 'lib'" if test no != "$need_lib_prefix"; then # Add the "lib" prefix for modules if required func_stripname '' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" else func_stripname '' '.la' "$outputname" libname=$func_stripname_result fi ;; esac if test -n "$objs"; then if test pass_all != "$deplibs_check_method"; then func_fatal_error "cannot build libtool library '$output' from non-libtool objects on this host:$objs" else echo $ECHO "*** Warning: Linking the shared library $output against the non-libtool" $ECHO "*** objects $objs is not portable!" func_append libobjs " $objs" fi fi test no = "$dlself" \ || func_warning "'-dlopen self' is ignored for libtool libraries" set dummy $rpath shift test 1 -lt "$#" \ && func_warning "ignoring multiple '-rpath's for a libtool library" install_libdir=$1 oldlibs= if test -z "$rpath"; then if test yes = "$build_libtool_libs"; then # Building a libtool convenience library. # Some compilers have problems with a '.al' extension so # convenience libraries should have the same extension an # archive normally would. oldlibs="$output_objdir/$libname.$libext $oldlibs" build_libtool_libs=convenience build_old_libs=yes fi test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for convenience libraries" test -n "$release" && \ func_warning "'-release' is ignored for convenience libraries" else # Parse the version information argument. save_ifs=$IFS; IFS=: set dummy $vinfo 0 0 0 shift IFS=$save_ifs test -n "$7" && \ func_fatal_help "too many parameters to '-version-info'" # convert absolute version numbers to libtool ages # this retains compatibility with .la files and attempts # to make the code below a bit more comprehensible case $vinfo_number in yes) number_major=$1 number_minor=$2 number_revision=$3 # # There are really only two kinds -- those that # use the current revision as the major version # and those that subtract age and use age as # a minor version. But, then there is irix # that has an extra 1 added just for fun # case $version_type in # correct linux to gnu/linux during the next big refactor darwin|freebsd-elf|linux|osf|windows|none) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_revision ;; freebsd-aout|qnx|sunos) current=$number_major revision=$number_minor age=0 ;; irix|nonstopux) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_minor lt_irix_increment=no ;; *) func_fatal_configuration "$modename: unknown library version type '$version_type'" ;; esac ;; no) current=$1 revision=$2 age=$3 ;; esac # Check that each of the things are valid numbers. case $current in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "CURRENT '$current' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $revision in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "REVISION '$revision' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $age in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "AGE '$age' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac if test "$age" -gt "$current"; then func_error "AGE '$age' is greater than the current interface number '$current'" func_fatal_error "'$vinfo' is not valid version information" fi # Calculate the version variables. major= versuffix= verstring= case $version_type in none) ;; darwin) # Like Linux, but with the current version available in # verstring for coding it into the library header func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision # Darwin ld doesn't like 0 for these options... func_arith $current + 1 minor_current=$func_arith_result xlcverstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" # On Darwin other compilers case $CC in nagfor*) verstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" ;; *) verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" ;; esac ;; freebsd-aout) major=.$current versuffix=.$current.$revision ;; freebsd-elf) func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; irix | nonstopux) if test no = "$lt_irix_increment"; then func_arith $current - $age else func_arith $current - $age + 1 fi major=$func_arith_result case $version_type in nonstopux) verstring_prefix=nonstopux ;; *) verstring_prefix=sgi ;; esac verstring=$verstring_prefix$major.$revision # Add in all the interfaces that we are compatible with. loop=$revision while test 0 -ne "$loop"; do func_arith $revision - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring_prefix$major.$iface:$verstring done # Before this point, $major must not contain '.'. major=.$major versuffix=$major.$revision ;; linux) # correct to gnu/linux during the next big refactor func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; osf) func_arith $current - $age major=.$func_arith_result versuffix=.$current.$age.$revision verstring=$current.$age.$revision # Add in all the interfaces that we are compatible with. loop=$age while test 0 -ne "$loop"; do func_arith $current - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring:$iface.0 done # Make executables depend on our current version. func_append verstring ":$current.0" ;; qnx) major=.$current versuffix=.$current ;; sco) major=.$current versuffix=.$current ;; sunos) major=.$current versuffix=.$current.$revision ;; windows) # Use '-' rather than '.', since we only want one # extension on DOS 8.3 file systems. func_arith $current - $age major=$func_arith_result versuffix=-$major ;; *) func_fatal_configuration "unknown library version type '$version_type'" ;; esac # Clear the version info if we defaulted, and they specified a release. if test -z "$vinfo" && test -n "$release"; then major= case $version_type in darwin) # we can't check for "0.0" in archive_cmds due to quoting # problems, so we reset it completely verstring= ;; *) verstring=0.0 ;; esac if test no = "$need_version"; then versuffix= else versuffix=.0.0 fi fi # Remove version info from name if versioning should be avoided if test yes,no = "$avoid_version,$need_version"; then major= versuffix= verstring= fi # Check to see if the archive will have undefined symbols. if test yes = "$allow_undefined"; then if test unsupported = "$allow_undefined_flag"; then if test yes = "$build_old_libs"; then func_warning "undefined symbols not allowed in $host shared libraries; building static only" build_libtool_libs=no else func_fatal_error "can't build $host shared library unless -no-undefined is specified" fi fi else # Don't allow undefined symbols. allow_undefined_flag=$no_undefined_flag fi fi func_generate_dlsyms "$libname" "$libname" : func_append libobjs " $symfileobj" test " " = "$libobjs" && libobjs= if test relink != "$opt_mode"; then # Remove our outputs, but don't remove object files since they # may have been created when compiling PIC objects. removelist= tempremovelist=`$ECHO "$output_objdir/*"` for p in $tempremovelist; do case $p in *.$objext | *.gcno) ;; $output_objdir/$outputname | $output_objdir/$libname.* | $output_objdir/$libname$release.*) if test -n "$precious_files_regex"; then if $ECHO "$p" | $EGREP -e "$precious_files_regex" >/dev/null 2>&1 then continue fi fi func_append removelist " $p" ;; *) ;; esac done test -n "$removelist" && \ func_show_eval "${RM}r \$removelist" fi # Now set the variables for building old libraries. if test yes = "$build_old_libs" && test convenience != "$build_libtool_libs"; then func_append oldlibs " $output_objdir/$libname.$libext" # Transform .lo files to .o files. oldobjs="$objs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; $lo2o" | $NL2SP` fi # Eliminate all temporary directories. #for path in $notinst_path; do # lib_search_path=`$ECHO "$lib_search_path " | $SED "s% $path % %g"` # deplibs=`$ECHO "$deplibs " | $SED "s% -L$path % %g"` # dependency_libs=`$ECHO "$dependency_libs " | $SED "s% -L$path % %g"` #done if test -n "$xrpath"; then # If the user specified any rpath flags, then add them. temp_xrpath= for libdir in $xrpath; do func_replace_sysroot "$libdir" func_append temp_xrpath " -R$func_replace_sysroot_result" case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done if test yes != "$hardcode_into_libs" || test yes = "$build_old_libs"; then dependency_libs="$temp_xrpath $dependency_libs" fi fi # Make sure dlfiles contains only unique files that won't be dlpreopened old_dlfiles=$dlfiles dlfiles= for lib in $old_dlfiles; do case " $dlprefiles $dlfiles " in *" $lib "*) ;; *) func_append dlfiles " $lib" ;; esac done # Make sure dlprefiles contains only unique files old_dlprefiles=$dlprefiles dlprefiles= for lib in $old_dlprefiles; do case "$dlprefiles " in *" $lib "*) ;; *) func_append dlprefiles " $lib" ;; esac done if test yes = "$build_libtool_libs"; then if test -n "$rpath"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-beos* | *-cegcc* | *-*-haiku*) # these systems don't actually have a c library (as such)! ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C library is in the System framework func_append deplibs " System.ltframework" ;; *-*-netbsd*) # Don't link with libc until the a.out ld.so is fixed. ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work ;; *) # Add libc to deplibs on all other systems if necessary. if test yes = "$build_libtool_need_lc"; then func_append deplibs " -lc" fi ;; esac fi # Transform deplibs into only deplibs that can be linked in shared. name_save=$name libname_save=$libname release_save=$release versuffix_save=$versuffix major_save=$major # I'm not sure if I'm treating the release correctly. I think # release should show up in the -l (ie -lgmp5) so we don't want to # add it in twice. Is that correct? release= versuffix= major= newdeplibs= droppeddeps=no case $deplibs_check_method in pass_all) # Don't check for shared/static. Everything works. # This might be a little naive. We might want to check # whether the library exists or not. But this is on # osf3 & osf4 and I'm not really sure... Just # implementing what was already the behavior. newdeplibs=$deplibs ;; test_compile) # This code stresses the "libraries are programs" paradigm to its # limits. Maybe even breaks it. We compile a program, linking it # against the deplibs as a proxy for the library. Then we can check # whether they linked in statically or dynamically with ldd. $opt_dry_run || $RM conftest.c cat > conftest.c </dev/null` $nocaseglob else potential_libs=`ls $i/$libnameglob[.-]* 2>/dev/null` fi for potent_lib in $potential_libs; do # Follow soft links. if ls -lLd "$potent_lib" 2>/dev/null | $GREP " -> " >/dev/null; then continue fi # The statement above tries to avoid entering an # endless loop below, in case of cyclic links. # We might still enter an endless loop, since a link # loop can be closed while we follow links, # but so what? potlib=$potent_lib while test -h "$potlib" 2>/dev/null; do potliblink=`ls -ld $potlib | $SED 's/.* -> //'` case $potliblink in [\\/]* | [A-Za-z]:[\\/]*) potlib=$potliblink;; *) potlib=`$ECHO "$potlib" | $SED 's|[^/]*$||'`"$potliblink";; esac done if eval $file_magic_cmd \"\$potlib\" 2>/dev/null | $SED -e 10q | $EGREP "$file_magic_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for file magic test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a file magic. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` for a_deplib in $deplibs; do case $a_deplib in -l*) func_stripname -l '' "$a_deplib" name=$func_stripname_result if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $a_deplib "*) func_append newdeplibs " $a_deplib" a_deplib= ;; esac fi if test -n "$a_deplib"; then libname=`eval "\\$ECHO \"$libname_spec\""` for i in $lib_search_path $sys_lib_search_path $shlib_search_path; do potential_libs=`ls $i/$libname[.-]* 2>/dev/null` for potent_lib in $potential_libs; do potlib=$potent_lib # see symlink-check above in file_magic test if eval "\$ECHO \"$potent_lib\"" 2>/dev/null | $SED 10q | \ $EGREP "$match_pattern_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for regex pattern test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a regex pattern. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; none | unknown | *) newdeplibs= tmp_deplibs=`$ECHO " $deplibs" | $SED 's/ -lc$//; s/ -[LR][^ ]*//g'` if test yes = "$allow_libtool_libs_with_static_runtimes"; then for i in $predeps $postdeps; do # can't use Xsed below, because $i might contain '/' tmp_deplibs=`$ECHO " $tmp_deplibs" | $SED "s|$i||"` done fi case $tmp_deplibs in *[!\ \ ]*) echo if test none = "$deplibs_check_method"; then echo "*** Warning: inter-library dependencies are not supported in this platform." else echo "*** Warning: inter-library dependencies are not known to be supported." fi echo "*** All declared inter-library dependencies are being dropped." droppeddeps=yes ;; esac ;; esac versuffix=$versuffix_save major=$major_save release=$release_save libname=$libname_save name=$name_save case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library with the System framework newdeplibs=`$ECHO " $newdeplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac if test yes = "$droppeddeps"; then if test yes = "$module"; then echo echo "*** Warning: libtool could not satisfy all declared inter-library" $ECHO "*** dependencies of module $libname. Therefore, libtool will create" echo "*** a static module, that should work as long as the dlopening" echo "*** application is linked with the -dlopen flag." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi else echo "*** The inter-library dependencies that have been dropped here will be" echo "*** automatically added whenever a program is linked with this library" echo "*** or is declared to -dlopen it." if test no = "$allow_undefined"; then echo echo "*** Since this library must not contain undefined symbols," echo "*** because either the platform does not support them or" echo "*** it was explicitly requested with -no-undefined," echo "*** libtool will only create a static version of it." if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi fi fi # Done checking deplibs! deplibs=$newdeplibs fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" case $host in *-*-darwin*) newdeplibs=`$ECHO " $newdeplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` new_inherited_linker_flags=`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` deplibs=`$ECHO " $deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done deplibs=$new_libs # All the library-specific variables (install_libdir is set above). library_names= old_library= dlname= # Test again, we may have decided not to build it any more if test yes = "$build_libtool_libs"; then # Remove $wl instances when linking with ld. # FIXME: should test the right _cmds variable. case $archive_cmds in *\$LD\ *) wl= ;; esac if test yes = "$hardcode_into_libs"; then # Hardcode the library paths hardcode_libdirs= dep_rpath= rpath=$finalize_rpath test relink = "$opt_mode" || rpath=$compile_rpath$rpath for libdir in $rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then func_replace_sysroot "$libdir" libdir=$func_replace_sysroot_result if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append dep_rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval "dep_rpath=\"$hardcode_libdir_flag_spec\"" fi if test -n "$runpath_var" && test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done eval "$runpath_var='$rpath\$$runpath_var'; export $runpath_var" fi test -n "$dep_rpath" && deplibs="$dep_rpath $deplibs" fi shlibpath=$finalize_shlibpath test relink = "$opt_mode" || shlibpath=$compile_shlibpath$shlibpath if test -n "$shlibpath"; then eval "$shlibpath_var='$shlibpath\$$shlibpath_var'; export $shlibpath_var" fi # Get the real and link names of the library. eval shared_ext=\"$shrext_cmds\" eval library_names=\"$library_names_spec\" set dummy $library_names shift realname=$1 shift if test -n "$soname_spec"; then eval soname=\"$soname_spec\" else soname=$realname fi if test -z "$dlname"; then dlname=$soname fi lib=$output_objdir/$realname linknames= for link do func_append linknames " $link" done # Use standard objects if they are pic test -z "$pic_flag" && libobjs=`$ECHO "$libobjs" | $SP2NL | $SED "$lo2o" | $NL2SP` test "X$libobjs" = "X " && libobjs= delfiles= if test -n "$export_symbols" && test -n "$include_expsyms"; then $opt_dry_run || cp "$export_symbols" "$output_objdir/$libname.uexp" export_symbols=$output_objdir/$libname.uexp func_append delfiles " $export_symbols" fi orig_export_symbols= case $host_os in cygwin* | mingw* | cegcc*) if test -n "$export_symbols" && test -z "$export_symbols_regex"; then # exporting using user supplied symfile func_dll_def_p "$export_symbols" || { # and it's NOT already a .def file. Must figure out # which of the given symbols are data symbols and tag # them as such. So, trigger use of export_symbols_cmds. # export_symbols gets reassigned inside the "prepare # the list of exported symbols" if statement, so the # include_expsyms logic still works. orig_export_symbols=$export_symbols export_symbols= always_export_symbols=yes } fi ;; esac # Prepare the list of exported symbols if test -z "$export_symbols"; then if test yes = "$always_export_symbols" || test -n "$export_symbols_regex"; then func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols cmds=$export_symbols_cmds save_ifs=$IFS; IFS='~' for cmd1 in $cmds; do IFS=$save_ifs # Take the normal branch if the nm_file_list_spec branch # doesn't work or if tool conversion is not needed. case $nm_file_list_spec~$to_tool_file_cmd in *~func_convert_file_noop | *~func_convert_file_msys_to_w32 | ~*) try_normal_branch=yes eval cmd=\"$cmd1\" func_len " $cmd" len=$func_len_result ;; *) try_normal_branch=no ;; esac if test yes = "$try_normal_branch" \ && { test "$len" -lt "$max_cmd_len" \ || test "$max_cmd_len" -le -1; } then func_show_eval "$cmd" 'exit $?' skipped_export=false elif test -n "$nm_file_list_spec"; then func_basename "$output" output_la=$func_basename_result save_libobjs=$libobjs save_output=$output output=$output_objdir/$output_la.nm func_to_tool_file "$output" libobjs=$nm_file_list_spec$func_to_tool_file_result func_append delfiles " $output" func_verbose "creating $NM input file list: $output" for obj in $save_libobjs; do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > "$output" eval cmd=\"$cmd1\" func_show_eval "$cmd" 'exit $?' output=$save_output libobjs=$save_libobjs skipped_export=false else # The command line is too long to execute in one step. func_verbose "using reloadable object file for export list..." skipped_export=: # Break out early, otherwise skipped_export may be # set to false by a later but shorter cmd. break fi done IFS=$save_ifs if test -n "$export_symbols_regex" && test : != "$skipped_export"; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi fi if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test : != "$skipped_export" && test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi tmp_deplibs= for test_deplib in $deplibs; do case " $convenience " in *" $test_deplib "*) ;; *) func_append tmp_deplibs " $test_deplib" ;; esac done deplibs=$tmp_deplibs if test -n "$convenience"; then if test -n "$whole_archive_flag_spec" && test yes = "$compiler_needs_object" && test -z "$libobjs"; then # extract the archives, so we have objects to list. # TODO: could optimize this to just extract one archive. whole_archive_flag_spec= fi if test -n "$whole_archive_flag_spec"; then save_libobjs=$libobjs eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= else gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $convenience func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi fi if test yes = "$thread_safe" && test -n "$thread_safe_flag_spec"; then eval flag=\"$thread_safe_flag_spec\" func_append linker_flags " $flag" fi # Make a backup of the uninstalled library when relinking if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}U && $MV $realname ${realname}U)' || exit $? fi # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then eval test_cmds=\"$module_expsym_cmds\" cmds=$module_expsym_cmds else eval test_cmds=\"$module_cmds\" cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then eval test_cmds=\"$archive_expsym_cmds\" cmds=$archive_expsym_cmds else eval test_cmds=\"$archive_cmds\" cmds=$archive_cmds fi fi if test : != "$skipped_export" && func_len " $test_cmds" && len=$func_len_result && test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then : else # The command line is too long to link in one step, link piecewise # or, if using GNU ld and skipped_export is not :, use a linker # script. # Save the value of $output and $libobjs because we want to # use them later. If we have whole_archive_flag_spec, we # want to use save_libobjs as it was before # whole_archive_flag_spec was expanded, because we can't # assume the linker understands whole_archive_flag_spec. # This may have to be revisited, in case too many # convenience libraries get linked in and end up exceeding # the spec. if test -z "$convenience" || test -z "$whole_archive_flag_spec"; then save_libobjs=$libobjs fi save_output=$output func_basename "$output" output_la=$func_basename_result # Clear the reloadable object creation command queue and # initialize k to one. test_cmds= concat_cmds= objlist= last_robj= k=1 if test -n "$save_libobjs" && test : != "$skipped_export" && test yes = "$with_gnu_ld"; then output=$output_objdir/$output_la.lnkscript func_verbose "creating GNU ld script: $output" echo 'INPUT (' > $output for obj in $save_libobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done echo ')' >> $output func_append delfiles " $output" func_to_tool_file "$output" output=$func_to_tool_file_result elif test -n "$save_libobjs" && test : != "$skipped_export" && test -n "$file_list_spec"; then output=$output_objdir/$output_la.lnk func_verbose "creating linker input file list: $output" : > $output set x $save_libobjs shift firstobj= if test yes = "$compiler_needs_object"; then firstobj="$1 " shift fi for obj do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done func_append delfiles " $output" func_to_tool_file "$output" output=$firstobj\"$file_list_spec$func_to_tool_file_result\" else if test -n "$save_libobjs"; then func_verbose "creating reloadable object files..." output=$output_objdir/$output_la-$k.$objext eval test_cmds=\"$reload_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 # Loop over the list of objects to be linked. for obj in $save_libobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result if test -z "$objlist" || test "$len" -lt "$max_cmd_len"; then func_append objlist " $obj" else # The command $test_cmds is almost too long, add a # command to the queue. if test 1 -eq "$k"; then # The first file doesn't have a previous command to add. reload_objs=$objlist eval concat_cmds=\"$reload_cmds\" else # All subsequent reloadable object files will link in # the last one created. reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds~$reload_cmds~\$RM $last_robj\" fi last_robj=$output_objdir/$output_la-$k.$objext func_arith $k + 1 k=$func_arith_result output=$output_objdir/$output_la-$k.$objext objlist=" $obj" func_len " $last_robj" func_arith $len0 + $func_len_result len=$func_arith_result fi done # Handle the remaining objects by creating one last # reloadable object file. All subsequent reloadable object # files will link in the last one created. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds$reload_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi func_append delfiles " $output" else output= fi ${skipped_export-false} && { func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols libobjs=$output # Append the command to create the export file. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$export_symbols_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi } test -n "$save_libobjs" && func_verbose "creating a temporary reloadable object file: $output" # Loop through the commands generated above and execute them. save_ifs=$IFS; IFS='~' for cmd in $concat_cmds; do IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs if test -n "$export_symbols_regex" && ${skipped_export-false}; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi ${skipped_export-false} && { if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi } libobjs=$output # Restore the value of output. output=$save_output if test -n "$convenience" && test -n "$whole_archive_flag_spec"; then eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= fi # Expand the library linking commands again to reset the # value of $libobjs for piecewise linking. # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then cmds=$module_expsym_cmds else cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then cmds=$archive_expsym_cmds else cmds=$archive_cmds fi fi fi if test -n "$delfiles"; then # Append the command to remove temporary files to $cmds. eval cmds=\"\$cmds~\$RM $delfiles\" fi # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi save_ifs=$IFS; IFS='~' for cmd in $cmds; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs # Restore the uninstalled library and exit if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}T && $MV $realname ${realname}T && $MV ${realname}U $realname)' || exit $? if test -n "$convenience"; then if test -z "$whole_archive_flag_spec"; then func_show_eval '${RM}r "$gentop"' fi fi exit $EXIT_SUCCESS fi # Create links to the real library. for linkname in $linknames; do if test "$realname" != "$linkname"; then func_show_eval '(cd "$output_objdir" && $RM "$linkname" && $LN_S "$realname" "$linkname")' 'exit $?' fi done # If -module or -export-dynamic was specified, set the dlname. if test yes = "$module" || test yes = "$export_dynamic"; then # On all known operating systems, these are identical. dlname=$soname fi fi ;; obj) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for objects" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for objects" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for objects" test -n "$xrpath" && \ func_warning "'-R' is ignored for objects" test -n "$vinfo" && \ func_warning "'-version-info' is ignored for objects" test -n "$release" && \ func_warning "'-release' is ignored for objects" case $output in *.lo) test -n "$objs$old_deplibs" && \ func_fatal_error "cannot build library object '$output' from non-libtool objects" libobj=$output func_lo2o "$libobj" obj=$func_lo2o_result ;; *) libobj= obj=$output ;; esac # Delete the old objects. $opt_dry_run || $RM $obj $libobj # Objects from convenience libraries. This assumes # single-version convenience libraries. Whenever we create # different ones for PIC/non-PIC, this we'll have to duplicate # the extraction. reload_conv_objs= gentop= # if reload_cmds runs $LD directly, get rid of -Wl from # whole_archive_flag_spec and hope we can get by with turning comma # into space. case $reload_cmds in *\$LD[\ \$]*) wl= ;; esac if test -n "$convenience"; then if test -n "$whole_archive_flag_spec"; then eval tmp_whole_archive_flags=\"$whole_archive_flag_spec\" test -n "$wl" || tmp_whole_archive_flags=`$ECHO "$tmp_whole_archive_flags" | $SED 's|,| |g'` reload_conv_objs=$reload_objs\ $tmp_whole_archive_flags else gentop=$output_objdir/${obj}x func_append generated " $gentop" func_extract_archives $gentop $convenience reload_conv_objs="$reload_objs $func_extract_archives_result" fi fi # If we're not building shared, we need to use non_pic_objs test yes = "$build_libtool_libs" || libobjs=$non_pic_objects # Create the old-style object. reload_objs=$objs$old_deplibs' '`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; /\.lib$/d; $lo2o" | $NL2SP`' '$reload_conv_objs output=$obj func_execute_cmds "$reload_cmds" 'exit $?' # Exit if we aren't doing a library object file. if test -z "$libobj"; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS fi test yes = "$build_libtool_libs" || { if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi # Create an invalid libtool object if no PIC, so that we don't # accidentally link it into a program. # $show "echo timestamp > $libobj" # $opt_dry_run || eval "echo timestamp > $libobj" || exit $? exit $EXIT_SUCCESS } if test -n "$pic_flag" || test default != "$pic_mode"; then # Only do commands if we really have different PIC objects. reload_objs="$libobjs $reload_conv_objs" output=$libobj func_execute_cmds "$reload_cmds" 'exit $?' fi if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS ;; prog) case $host in *cygwin*) func_stripname '' '.exe' "$output" output=$func_stripname_result.exe;; esac test -n "$vinfo" && \ func_warning "'-version-info' is ignored for programs" test -n "$release" && \ func_warning "'-release' is ignored for programs" $preload \ && test unknown,unknown,unknown = "$dlopen_support,$dlopen_self,$dlopen_self_static" \ && func_warning "'LT_INIT([dlopen])' not used. Assuming no dlopen support." case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library is the System framework compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's/ -lc / System.ltframework /'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac case $host in *-*-darwin*) # Don't allow lazy linking, it breaks C++ global constructors # But is supposedly fixed on 10.4 or later (yay!). if test CXX = "$tagname"; then case ${MACOSX_DEPLOYMENT_TARGET-10.0} in 10.[0123]) func_append compile_command " $wl-bind_at_load" func_append finalize_command " $wl-bind_at_load" ;; esac fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $compile_deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $compile_deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done compile_deplibs=$new_libs func_append compile_command " $compile_deplibs" func_append finalize_command " $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$libdir" | $SED -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; ::) dllsearchpath=$libdir;; *) func_append dllsearchpath ":$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath=$rpath rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) func_append finalize_perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath=$rpath if test -n "$libobjs" && test yes = "$build_old_libs"; then # Transform all the library objects into standard objects. compile_command=`$ECHO "$compile_command" | $SP2NL | $SED "$lo2o" | $NL2SP` finalize_command=`$ECHO "$finalize_command" | $SP2NL | $SED "$lo2o" | $NL2SP` fi func_generate_dlsyms "$outputname" "@PROGRAM@" false # template prelinking step if test -n "$prelink_cmds"; then func_execute_cmds "$prelink_cmds" 'exit $?' fi wrappers_required=: case $host in *cegcc* | *mingw32ce*) # Disable wrappers for cegcc and mingw32ce hosts, we are cross compiling anyway. wrappers_required=false ;; *cygwin* | *mingw* ) test yes = "$build_libtool_libs" || wrappers_required=false ;; *) if test no = "$need_relink" || test yes != "$build_libtool_libs"; then wrappers_required=false fi ;; esac $wrappers_required || { # Replace the output file specification. compile_command=`$ECHO "$compile_command" | $SED 's%@OUTPUT@%'"$output"'%g'` link_command=$compile_command$compile_rpath # We have no uninstalled library dependencies, so finalize right now. exit_status=0 func_show_eval "$link_command" 'exit_status=$?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Delete the generated files. if test -f "$output_objdir/${outputname}S.$objext"; then func_show_eval '$RM "$output_objdir/${outputname}S.$objext"' fi exit $exit_status } if test -n "$compile_shlibpath$finalize_shlibpath"; then compile_command="$shlibpath_var=\"$compile_shlibpath$finalize_shlibpath\$$shlibpath_var\" $compile_command" fi if test -n "$finalize_shlibpath"; then finalize_command="$shlibpath_var=\"$finalize_shlibpath\$$shlibpath_var\" $finalize_command" fi compile_var= finalize_var= if test -n "$runpath_var"; then if test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done compile_var="$runpath_var=\"$rpath\$$runpath_var\" " fi if test -n "$finalize_perm_rpath"; then # We should set the runpath_var. rpath= for dir in $finalize_perm_rpath; do func_append rpath "$dir:" done finalize_var="$runpath_var=\"$rpath\$$runpath_var\" " fi fi if test yes = "$no_install"; then # We don't need to create a wrapper script. link_command=$compile_var$compile_command$compile_rpath # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output"'%g'` # Delete the old output file. $opt_dry_run || $RM $output # Link the executable and exit func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi exit $EXIT_SUCCESS fi case $hardcode_action,$fast_install in relink,*) # Fast installation is not supported link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath func_warning "this platform does not like uninstalled shared libraries" func_warning "'$output' will be relinked during installation" ;; *,yes) link_command=$finalize_var$compile_command$finalize_rpath relink_command=`$ECHO "$compile_var$compile_command$compile_rpath" | $SED 's%@OUTPUT@%\$progdir/\$file%g'` ;; *,no) link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath ;; *,needless) link_command=$finalize_var$compile_command$finalize_rpath relink_command= ;; esac # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output_objdir/$outputname"'%g'` # Delete the old output files. $opt_dry_run || $RM $output $output_objdir/$outputname $output_objdir/lt-$outputname func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output_objdir/$outputname" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output_objdir/$outputname"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Now create the wrapper script. func_verbose "creating $output" # Quote the relink command for shipping. if test -n "$relink_command"; then # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done relink_command="(cd `pwd`; $relink_command)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` fi # Only actually do things if not in dry run mode. $opt_dry_run || { # win32 will think the script is a binary if it has # a .exe suffix, so we strip it off here. case $output in *.exe) func_stripname '' '.exe' "$output" output=$func_stripname_result ;; esac # test for cygwin because mv fails w/o .exe extensions case $host in *cygwin*) exeext=.exe func_stripname '' '.exe' "$outputname" outputname=$func_stripname_result ;; *) exeext= ;; esac case $host in *cygwin* | *mingw* ) func_dirname_and_basename "$output" "" "." output_name=$func_basename_result output_path=$func_dirname_result cwrappersource=$output_path/$objdir/lt-$output_name.c cwrapper=$output_path/$output_name.exe $RM $cwrappersource $cwrapper trap "$RM $cwrappersource $cwrapper; exit $EXIT_FAILURE" 1 2 15 func_emit_cwrapperexe_src > $cwrappersource # The wrapper executable is built using the $host compiler, # because it contains $host paths and files. 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We have # to avoid creating archives with duplicate basenames if we # might have to extract them afterwards, e.g., when creating a # static archive out of a convenience library, or when linking # the entirety of a libtool archive into another (currently # not supported by libtool). if (for obj in $oldobjs do func_basename "$obj" $ECHO "$func_basename_result" done | sort | sort -uc >/dev/null 2>&1); then : else echo "copying selected object files to avoid basename conflicts..." gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_mkdir_p "$gentop" save_oldobjs=$oldobjs oldobjs= counter=1 for obj in $save_oldobjs do func_basename "$obj" objbase=$func_basename_result case " $oldobjs " in " ") oldobjs=$obj ;; *[\ /]"$objbase "*) while :; do # Make sure we don't pick an alternate name that also # overlaps. newobj=lt$counter-$objbase func_arith $counter + 1 counter=$func_arith_result case " $oldobjs " in *[\ /]"$newobj "*) ;; *) if test ! -f "$gentop/$newobj"; then break; fi ;; esac done func_show_eval "ln $obj $gentop/$newobj || cp $obj $gentop/$newobj" func_append oldobjs " $gentop/$newobj" ;; *) func_append oldobjs " $obj" ;; esac done fi func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result eval cmds=\"$old_archive_cmds\" func_len " $cmds" len=$func_len_result if test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then cmds=$old_archive_cmds elif test -n "$archiver_list_spec"; then func_verbose "using command file archive linking..." for obj in $oldobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > $output_objdir/$libname.libcmd func_to_tool_file "$output_objdir/$libname.libcmd" oldobjs=" $archiver_list_spec$func_to_tool_file_result" cmds=$old_archive_cmds else # the command line is too long to link in one step, link in parts func_verbose "using piecewise archive linking..." save_RANLIB=$RANLIB RANLIB=: objlist= concat_cmds= save_oldobjs=$oldobjs oldobjs= # Is there a better way of finding the last object in the list? for obj in $save_oldobjs do last_oldobj=$obj done eval test_cmds=\"$old_archive_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 for obj in $save_oldobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result func_append objlist " $obj" if test "$len" -lt "$max_cmd_len"; then : else # the above command should be used before it gets too long oldobjs=$objlist if test "$obj" = "$last_oldobj"; then RANLIB=$save_RANLIB fi test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$old_archive_cmds\" objlist= len=$len0 fi done RANLIB=$save_RANLIB oldobjs=$objlist if test -z "$oldobjs"; then eval cmds=\"\$concat_cmds\" else eval cmds=\"\$concat_cmds~\$old_archive_cmds\" fi fi fi func_execute_cmds "$cmds" 'exit $?' done test -n "$generated" && \ func_show_eval "${RM}r$generated" # Now create the libtool archive. case $output in *.la) old_library= test yes = "$build_old_libs" && old_library=$libname.$libext func_verbose "creating $output" # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done # Quote the link command for shipping. relink_command="(cd `pwd`; $SHELL \"$progpath\" $preserve_args --mode=relink $libtool_args @inst_prefix_dir@)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` if test yes = "$hardcode_automatic"; then relink_command= fi # Only create the output if not a dry run. $opt_dry_run || { for installed in no yes; do if test yes = "$installed"; then if test -z "$install_libdir"; then break fi output=$output_objdir/${outputname}i # Replace all uninstalled libtool libraries with the installed ones newdependency_libs= for deplib in $dependency_libs; do case $deplib in *.la) func_basename "$deplib" name=$func_basename_result func_resolve_sysroot "$deplib" eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $func_resolve_sysroot_result` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" func_append newdependency_libs " ${lt_sysroot:+=}$libdir/$name" ;; -L*) func_stripname -L '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -L$func_replace_sysroot_result" ;; -R*) func_stripname -R '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -R$func_replace_sysroot_result" ;; *) func_append newdependency_libs " $deplib" ;; esac done dependency_libs=$newdependency_libs newdlfiles= for lib in $dlfiles; do case $lib in *.la) func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlfiles " ${lt_sysroot:+=}$libdir/$name" ;; *) func_append newdlfiles " $lib" ;; esac done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in *.la) # Only pass preopened files to the pseudo-archive (for # eventual linking with the app. that links it) if we # didn't already link the preopened objects directly into # the library: func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlprefiles " ${lt_sysroot:+=}$libdir/$name" ;; esac done dlprefiles=$newdlprefiles else newdlfiles= for lib in $dlfiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlfiles " $abs" done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlprefiles " $abs" done dlprefiles=$newdlprefiles fi $RM $output # place dlname in correct position for cygwin # In fact, it would be nice if we could use this code for all target # systems that can't hard-code library paths into their executables # and that have no shared library path variable independent of PATH, # but it turns out we can't easily determine that from inspecting # libtool variables, so we have to hard-code the OSs to which it # applies here; at the moment, that means platforms that use the PE # object format with DLL files. 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See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # This file is maintained in Automake, please report # bugs to or send patches to # . nl=' ' # We need space, tab and new line, in precisely that order. Quoting is # there to prevent tools from complaining about whitespace usage. IFS=" "" $nl" file_conv= # func_file_conv build_file lazy # Convert a $build file to $host form and store it in $file # Currently only supports Windows hosts. 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"$@" ret=$? if test -f "$cofile"; then test "$cofile" = "$ofile" || mv "$cofile" "$ofile" elif test -f "${cofile}bj"; then test "${cofile}bj" = "$ofile" || mv "${cofile}bj" "$ofile" fi rmdir "$lockdir" exit $ret # Local Variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC0" # time-stamp-end: "; # UTC" # End: trexio-2.2.3/CMakeLists.txt0000664000175100017510000000404014315263276012524 00000000000000cmake_minimum_required(VERSION 3.16) # =========== SETUP THE PROJECT ============= # Initialize the CMake project. project(Trexio VERSION 2.2.3 DESCRIPTION "TREX I/O library" LANGUAGES C Fortran ) # Request the C99 standard. set(CMAKE_C_STANDARD 99) set(CMAKE_C_STANDARD_REQUIRED ON) # Optional configure for developer mode to generate source code from org-mode files. option(TREXIO_DEVEL "TREXIO developer mode (for code generation)." OFF) if(EXISTS "${CMAKE_SOURCE_DIR}/.devel") set(TREXIO_DEVEL ON) find_package(Python3 REQUIRED) if(Python3_FOUND) if(Python3_VERSION_MINOR LESS 6) message(FATAL_ERROR "Required Python3 version :: >= 3.6; Found :: ${Python3_VERSION}") else() message(STATUS "Python3 version :: ${Python3_VERSION}") endif() endif() find_program(EMACS NAMES emacs REQUIRED) if(NOT EMACS-NOTFOUND) message(STATUS "EMACS detected :: ${EMACS}") else() message(FATAL_ERROR "EMACS not found. It is required to produce TREXIO source code from org-mode files.") endif() # in case Git is not available, we default to "unknown" set(GIT_HASH "unknown") # find Git and if available set GIT_HASH variable find_package(Git QUIET) if(GIT_FOUND) execute_process( COMMAND ${GIT_EXECUTABLE} --no-pager show -s --pretty=format:%H -n 1 OUTPUT_VARIABLE GIT_HASH OUTPUT_STRIP_TRAILING_WHITESPACE WORKING_DIRECTORY ${PROJECT_SOURCE_DIR} ERROR_QUIET) endif() # get the user name from the ${USER} env variable set(TREXIO_USER_NAME $ENV{USER}) # replace placeholders in the templace config.h.in file to produce config.h # config.h is needed to insert TREXIO_PACKAGE_VERSION and TREXIO_GIT_HASH into trexio.h configure_file(${CMAKE_SOURCE_DIR}/include/cmake_config.h.in ${CMAKE_SOURCE_DIR}/include/config.h @ONLY) endif() # Set directories to be included at build time. include_directories(include) # Add subdirectory with add_library(trexio) specifications. add_subdirectory(src) # Add subdirectory with unit tests. enable_testing() add_subdirectory(tests) trexio-2.2.3/m4/0000775000175100017510000000000014315264001010351 500000000000000trexio-2.2.3/m4/ltsugar.m40000644000175100017510000001044014277417302012224 00000000000000# ltsugar.m4 -- libtool m4 base layer. -*-Autoconf-*- # # Copyright (C) 2004-2005, 2007-2008, 2011-2015 Free Software # Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 6 ltsugar.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTSUGAR_VERSION], [m4_if([0.1])]) # lt_join(SEP, ARG1, [ARG2...]) # ----------------------------- # Produce ARG1SEPARG2...SEPARGn, omitting [] arguments and their # associated separator. # Needed until we can rely on m4_join from Autoconf 2.62, since all earlier # versions in m4sugar had bugs. m4_define([lt_join], [m4_if([$#], [1], [], [$#], [2], [[$2]], [m4_if([$2], [], [], [[$2]_])$0([$1], m4_shift(m4_shift($@)))])]) m4_define([_lt_join], [m4_if([$#$2], [2], [], [m4_if([$2], [], [], [[$1$2]])$0([$1], m4_shift(m4_shift($@)))])]) # lt_car(LIST) # lt_cdr(LIST) # ------------ # Manipulate m4 lists. # These macros are necessary as long as will still need to support # Autoconf-2.59, which quotes differently. m4_define([lt_car], [[$1]]) m4_define([lt_cdr], [m4_if([$#], 0, [m4_fatal([$0: cannot be called without arguments])], [$#], 1, [], [m4_dquote(m4_shift($@))])]) m4_define([lt_unquote], $1) # lt_append(MACRO-NAME, STRING, [SEPARATOR]) # ------------------------------------------ # Redefine MACRO-NAME to hold its former content plus 'SEPARATOR''STRING'. # Note that neither SEPARATOR nor STRING are expanded; they are appended # to MACRO-NAME as is (leaving the expansion for when MACRO-NAME is invoked). # No SEPARATOR is output if MACRO-NAME was previously undefined (different # than defined and empty). # # This macro is needed until we can rely on Autoconf 2.62, since earlier # versions of m4sugar mistakenly expanded SEPARATOR but not STRING. m4_define([lt_append], [m4_define([$1], m4_ifdef([$1], [m4_defn([$1])[$3]])[$2])]) # lt_combine(SEP, PREFIX-LIST, INFIX, SUFFIX1, [SUFFIX2...]) # ---------------------------------------------------------- # Produce a SEP delimited list of all paired combinations of elements of # PREFIX-LIST with SUFFIX1 through SUFFIXn. Each element of the list # has the form PREFIXmINFIXSUFFIXn. # Needed until we can rely on m4_combine added in Autoconf 2.62. m4_define([lt_combine], [m4_if(m4_eval([$# > 3]), [1], [m4_pushdef([_Lt_sep], [m4_define([_Lt_sep], m4_defn([lt_car]))])]]dnl [[m4_foreach([_Lt_prefix], [$2], [m4_foreach([_Lt_suffix], ]m4_dquote(m4_dquote(m4_shift(m4_shift(m4_shift($@)))))[, [_Lt_sep([$1])[]m4_defn([_Lt_prefix])[$3]m4_defn([_Lt_suffix])])])])]) # lt_if_append_uniq(MACRO-NAME, VARNAME, [SEPARATOR], [UNIQ], [NOT-UNIQ]) # ----------------------------------------------------------------------- # Iff MACRO-NAME does not yet contain VARNAME, then append it (delimited # by SEPARATOR if supplied) and expand UNIQ, else NOT-UNIQ. m4_define([lt_if_append_uniq], [m4_ifdef([$1], [m4_if(m4_index([$3]m4_defn([$1])[$3], [$3$2$3]), [-1], [lt_append([$1], [$2], [$3])$4], [$5])], [lt_append([$1], [$2], [$3])$4])]) # lt_dict_add(DICT, KEY, VALUE) # ----------------------------- m4_define([lt_dict_add], [m4_define([$1($2)], [$3])]) # lt_dict_add_subkey(DICT, KEY, SUBKEY, VALUE) # -------------------------------------------- m4_define([lt_dict_add_subkey], [m4_define([$1($2:$3)], [$4])]) # lt_dict_fetch(DICT, KEY, [SUBKEY]) # ---------------------------------- m4_define([lt_dict_fetch], [m4_ifval([$3], m4_ifdef([$1($2:$3)], [m4_defn([$1($2:$3)])]), m4_ifdef([$1($2)], [m4_defn([$1($2)])]))]) # lt_if_dict_fetch(DICT, KEY, [SUBKEY], VALUE, IF-TRUE, [IF-FALSE]) # ----------------------------------------------------------------- m4_define([lt_if_dict_fetch], [m4_if(lt_dict_fetch([$1], [$2], [$3]), [$4], [$5], [$6])]) # lt_dict_filter(DICT, [SUBKEY], VALUE, [SEPARATOR], KEY, [...]) # -------------------------------------------------------------- m4_define([lt_dict_filter], [m4_if([$5], [], [], [lt_join(m4_quote(m4_default([$4], [[, ]])), lt_unquote(m4_split(m4_normalize(m4_foreach(_Lt_key, lt_car([m4_shiftn(4, $@)]), [lt_if_dict_fetch([$1], _Lt_key, [$2], [$3], [_Lt_key ])])))))])[]dnl ]) trexio-2.2.3/m4/ax_lib_hdf5.m40000664000175100017510000002575014314565724012727 00000000000000# =========================================================================== # https://www.gnu.org/software/autoconf-archive/ax_lib_hdf5.html # =========================================================================== # # SYNOPSIS # # AX_LIB_HDF5([serial/parallel]) # # DESCRIPTION # # This macro provides tests of the availability of HDF5 library. # # The optional macro argument should be either 'serial' or 'parallel'. The # former only looks for serial HDF5 installations via h5cc. The latter # only looks for parallel HDF5 installations via h5pcc. If the optional # argument is omitted, serial installations will be preferred over # parallel ones. # # The macro adds a --with-hdf5 option accepting one of three values: # # no - do not check for the HDF5 library. # yes - do check for HDF5 library in standard locations. # path - complete path to the HDF5 helper script h5cc or h5pcc. # # If HDF5 is successfully found, this macro calls # # AC_SUBST(HDF5_VERSION) # AC_SUBST(HDF5_CC) # AC_SUBST(HDF5_CFLAGS) # AC_SUBST(HDF5_CPPFLAGS) # AC_SUBST(HDF5_LDFLAGS) # AC_SUBST(HDF5_LIBS) # AC_SUBST(HDF5_FC) # AC_SUBST(HDF5_FFLAGS) # AC_SUBST(HDF5_FLIBS) # AC_SUBST(HDF5_TYPE) # AC_DEFINE(HAVE_HDF5) # # and sets with_hdf5="yes". Additionally, the macro sets # with_hdf5_fortran="yes" if a matching Fortran wrapper script is found. # Note that Autoconf's Fortran support is not used to perform this check. # H5CC and H5FC will contain the appropriate serial or parallel HDF5 # wrapper script locations. # # If HDF5 is disabled or not found, this macros sets with_hdf5="no" and # with_hdf5_fortran="no". # # Your configuration script can test $with_hdf to take any further # actions. HDF5_{C,CPP,LD}FLAGS may be used when building with C or C++. # HDF5_F{FLAGS,LIBS} should be used when building Fortran applications. # # To use the macro, one would code one of the following in "configure.ac" # before AC_OUTPUT: # # 1) dnl Check for HDF5 support # AX_LIB_HDF5() # # 2) dnl Check for serial HDF5 support # AX_LIB_HDF5([serial]) # # 3) dnl Check for parallel HDF5 support # AX_LIB_HDF5([parallel]) # # One could test $with_hdf5 for the outcome or display it as follows # # echo "HDF5 support: $with_hdf5" # # You could also for example, override the default CC in "configure.ac" to # enforce compilation with the compiler that HDF5 uses: # # AX_LIB_HDF5([parallel]) # if test "$with_hdf5" = "yes"; then # CC="$HDF5_CC" # else # AC_MSG_ERROR([Unable to find HDF5, we need parallel HDF5.]) # fi # # The HDF5_TYPE environment variable returns "parallel" or "serial", # depending on which type of library is found. # # LICENSE # # Copyright (c) 2009 Timothy Brown # Copyright (c) 2010 Rhys Ulerich # # Copying and distribution of this file, with or without modification, are # permitted in any medium without royalty provided the copyright notice # and this notice are preserved. This file is offered as-is, without any # warranty. #serial 20 AC_DEFUN([AX_LIB_HDF5], [ AC_REQUIRE([AC_PROG_SED]) AC_REQUIRE([AC_PROG_AWK]) AC_REQUIRE([AC_PROG_GREP]) dnl Check first argument is one of the recognized values. dnl Fail eagerly if is incorrect as this simplifies case statements below. if test "m4_normalize(m4_default([$1],[]))" = "" ; then : # Recognized value elif test "m4_normalize(m4_default([$1],[]))" = "serial" ; then : # Recognized value elif test "m4_normalize(m4_default([$1],[]))" = "parallel"; then : # Recognized value else AC_MSG_ERROR([ Unrecognized value for AX[]_LIB_HDF5 within configure.ac. If supplied, argument 1 must be either 'serial' or 'parallel'. ]) fi dnl Add a default --with-hdf5 configuration option. AC_ARG_WITH([hdf5], AS_HELP_STRING( [--with-hdf5=[yes/no/PATH]], m4_case(m4_normalize([$1]), [serial], [location of h5cc for serial HDF5 configuration], [parallel], [location of h5pcc for parallel HDF5 configuration], [location of h5cc or h5pcc for HDF5 configuration]) ), [if test "$withval" = "no"; then with_hdf5="no" elif test "$withval" = "yes"; then with_hdf5="yes" else with_hdf5="yes" H5CC="$withval" fi], [with_hdf5="yes"] ) dnl Set defaults to blank HDF5_CC="" HDF5_VERSION="" HDF5_CFLAGS="" HDF5_CPPFLAGS="" HDF5_LDFLAGS="" HDF5_LIBS="" HDF5_FC="" HDF5_FFLAGS="" HDF5_FLIBS="" HDF5_TYPE="" dnl Try and find hdf5 compiler tools and options. if test "$with_hdf5" = "yes"; then if test -z "$H5CC"; then dnl Check to see if H5CC is in the path. AC_PATH_PROGS( [H5CC], m4_case(m4_normalize([$1]), [serial], [h5cc], [parallel], [h5pcc], [h5cc h5pcc]), []) else AC_MSG_CHECKING([Using provided HDF5 C wrapper]) AC_MSG_RESULT([$H5CC]) fi AC_MSG_CHECKING([for HDF5 type]) AS_CASE([$H5CC], [*h5pcc], [HDF5_TYPE=parallel], [*h5cc], [HDF5_TYPE=serial], [HDF5_TYPE=neither]) AC_MSG_RESULT([$HDF5_TYPE]) AC_MSG_CHECKING([for HDF5 libraries]) if test ! -f "$H5CC" || test ! -x "$H5CC"; then AC_MSG_RESULT([no]) AC_MSG_WARN(m4_case(m4_normalize([$1]), [serial], [ Unable to locate serial HDF5 compilation helper script 'h5cc'. Please specify --with-hdf5= as the full path to h5cc. HDF5 support is being disabled (equivalent to --with-hdf5=no). ], [parallel],[ Unable to locate parallel HDF5 compilation helper script 'h5pcc'. Please specify --with-hdf5= as the full path to h5pcc. HDF5 support is being disabled (equivalent to --with-hdf5=no). ], [ Unable to locate HDF5 compilation helper scripts 'h5cc' or 'h5pcc'. Please specify --with-hdf5= as the full path to h5cc or h5pcc. HDF5 support is being disabled (equivalent to --with-hdf5=no). ])) with_hdf5="no" with_hdf5_fortran="no" else dnl Get the h5cc output HDF5_SHOW=$(eval $H5CC -show) dnl Get the actual compiler used HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]1}') if test "$HDF5_CC" = "ccache"; then HDF5_CC=$(eval $H5CC -show | head -n 1 | $AWK '{print $[]2}') fi dnl h5cc provides both AM_ and non-AM_ options dnl depending on how it was compiled either one of dnl these are empty. Lets roll them both into one. dnl Look for "HDF5 Version: X.Y.Z" HDF5_VERSION=$(eval $H5CC -showconfig | $GREP 'HDF5 Version:' \ | $AWK '{print $[]3}') dnl A ideal situation would be where everything we needed was dnl in the AM_* variables. However most systems are not like this dnl and seem to have the values in the non-AM variables. dnl dnl We try the following to find the flags: dnl (1) Look for "NAME:" tags dnl (2) Look for "H5_NAME:" tags dnl (3) Look for "AM_NAME:" tags dnl HDF5_tmp_flags=$(eval $H5CC -showconfig \ | $GREP 'FLAGS\|Extra libraries:' \ | $AWK -F: '{printf("%s "), $[]2}' ) dnl Find the installation directory and append include/ HDF5_tmp_inst=$(eval $H5CC -showconfig \ | $GREP 'Installation point:' \ | $AWK '{print $[]NF}' ) dnl Add this to the CPPFLAGS HDF5_CPPFLAGS="-I${HDF5_tmp_inst}/include" dnl Now sort the flags out based upon their prefixes for arg in $HDF5_SHOW $HDF5_tmp_flags ; do case "$arg" in -I*) echo $HDF5_CPPFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \ || HDF5_CPPFLAGS="$HDF5_CPPFLAGS $arg" ;; -L*) echo $HDF5_LDFLAGS | $GREP -e "$arg" 2>&1 >/dev/null \ || HDF5_LDFLAGS="$HDF5_LDFLAGS $arg" ;; -l*) echo $HDF5_LIBS | $GREP -e "$arg" 2>&1 >/dev/null \ || HDF5_LIBS="$HDF5_LIBS $arg" ;; esac done HDF5_LIBS="-lhdf5 $HDF5_LIBS" AC_MSG_RESULT([yes (version $[HDF5_VERSION])]) dnl See if we can compile AC_LANG_PUSH([C]) ax_lib_hdf5_save_CC=$CC ax_lib_hdf5_save_CPPFLAGS=$CPPFLAGS ax_lib_hdf5_save_LIBS=$LIBS ax_lib_hdf5_save_LDFLAGS=$LDFLAGS CC=$HDF5_CC CPPFLAGS=$HDF5_CPPFLAGS LIBS=$HDF5_LIBS LDFLAGS=$HDF5_LDFLAGS AC_CHECK_HEADER([hdf5.h], [ac_cv_hadf5_h=yes], [ac_cv_hadf5_h=no]) AC_CHECK_LIB([hdf5], [H5Fcreate], [ac_cv_libhdf5=yes], [ac_cv_libhdf5=no]) if test "$ac_cv_hadf5_h" = "no" && test "$ac_cv_libhdf5" = "no" ; then AC_MSG_WARN([Unable to compile HDF5 test program]) fi dnl Look for HDF5's high level library AC_CHECK_LIB([hdf5_hl], [main],[HDF5_LIBS="-lhdf5_hl $HDF5_LIBS"], [], []) CC=$ax_lib_hdf5_save_CC CPPFLAGS=$ax_lib_hdf5_save_CPPFLAGS LIBS=$ax_lib_hdf5_save_LIBS LDFLAGS=$ax_lib_hdf5_save_LDFLAGS AC_LANG_POP([C]) AC_MSG_CHECKING([for matching HDF5 Fortran wrapper]) dnl Presume HDF5 Fortran wrapper is just a name variant from H5CC H5FC=$(eval echo -n $H5CC | $SED -n 's/cc$/fc/p') if test -x "$H5FC"; then AC_MSG_RESULT([$H5FC]) with_hdf5_fortran="yes" AC_SUBST([H5FC]) dnl Again, pry any remaining -Idir/-Ldir from compiler wrapper for arg in `$H5FC -show` do case "$arg" in #( -I*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \ || HDF5_FFLAGS="$HDF5_FFLAGS $arg" ;;#( -L*) echo $HDF5_FFLAGS | $GREP -e "$arg" >/dev/null \ || HDF5_FFLAGS="$HDF5_FFLAGS $arg" dnl HDF5 installs .mod files in with libraries, dnl but some compilers need to find them with -I echo $HDF5_FFLAGS | $GREP -e "-I${arg#-L}" >/dev/null \ || HDF5_FFLAGS="$HDF5_FFLAGS -I${arg#-L}" ;; esac done dnl Make Fortran link line by inserting Fortran libraries for arg in $HDF5_LIBS do case "$arg" in #( -lhdf5_hl) HDF5_FLIBS="$HDF5_FLIBS -lhdf5hl_fortran $arg" ;; #( -lhdf5) HDF5_FLIBS="$HDF5_FLIBS -lhdf5_fortran $arg" ;; #( *) HDF5_FLIBS="$HDF5_FLIBS $arg" ;; esac done else AC_MSG_RESULT([no]) with_hdf5_fortran="no" fi AC_SUBST([HDF5_VERSION]) AC_SUBST([HDF5_CC]) AC_SUBST([HDF5_CFLAGS]) AC_SUBST([HDF5_CPPFLAGS]) AC_SUBST([HDF5_LDFLAGS]) AC_SUBST([HDF5_LIBS]) AC_SUBST([HDF5_FC]) AC_SUBST([HDF5_FFLAGS]) AC_SUBST([HDF5_FLIBS]) AC_SUBST([HDF5_TYPE]) AC_DEFINE([HAVE_HDF5], [1], [Defined if you have HDF5 support]) fi fi ]) trexio-2.2.3/m4/ltoptions.m40000644000175100017510000003426214277417302012606 00000000000000# Helper functions for option handling. -*- Autoconf -*- # # Copyright (C) 2004-2005, 2007-2009, 2011-2015 Free Software # Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 8 ltoptions.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])]) # _LT_MANGLE_OPTION(MACRO-NAME, OPTION-NAME) # ------------------------------------------ m4_define([_LT_MANGLE_OPTION], [[_LT_OPTION_]m4_bpatsubst($1__$2, [[^a-zA-Z0-9_]], [_])]) # _LT_SET_OPTION(MACRO-NAME, OPTION-NAME) # --------------------------------------- # Set option OPTION-NAME for macro MACRO-NAME, and if there is a # matching handler defined, dispatch to it. Other OPTION-NAMEs are # saved as a flag. m4_define([_LT_SET_OPTION], [m4_define(_LT_MANGLE_OPTION([$1], [$2]))dnl m4_ifdef(_LT_MANGLE_DEFUN([$1], [$2]), _LT_MANGLE_DEFUN([$1], [$2]), [m4_warning([Unknown $1 option '$2'])])[]dnl ]) # _LT_IF_OPTION(MACRO-NAME, OPTION-NAME, IF-SET, [IF-NOT-SET]) # ------------------------------------------------------------ # Execute IF-SET if OPTION is set, IF-NOT-SET otherwise. m4_define([_LT_IF_OPTION], [m4_ifdef(_LT_MANGLE_OPTION([$1], [$2]), [$3], [$4])]) # _LT_UNLESS_OPTIONS(MACRO-NAME, OPTION-LIST, IF-NOT-SET) # ------------------------------------------------------- # Execute IF-NOT-SET unless all options in OPTION-LIST for MACRO-NAME # are set. m4_define([_LT_UNLESS_OPTIONS], [m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [m4_ifdef(_LT_MANGLE_OPTION([$1], _LT_Option), [m4_define([$0_found])])])[]dnl m4_ifdef([$0_found], [m4_undefine([$0_found])], [$3 ])[]dnl ]) # _LT_SET_OPTIONS(MACRO-NAME, OPTION-LIST) # ---------------------------------------- # OPTION-LIST is a space-separated list of Libtool options associated # with MACRO-NAME. If any OPTION has a matching handler declared with # LT_OPTION_DEFINE, dispatch to that macro; otherwise complain about # the unknown option and exit. m4_defun([_LT_SET_OPTIONS], [# Set options m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [_LT_SET_OPTION([$1], _LT_Option)]) m4_if([$1],[LT_INIT],[ dnl dnl Simply set some default values (i.e off) if boolean options were not dnl specified: _LT_UNLESS_OPTIONS([LT_INIT], [dlopen], [enable_dlopen=no ]) _LT_UNLESS_OPTIONS([LT_INIT], [win32-dll], [enable_win32_dll=no ]) dnl dnl If no reference was made to various pairs of opposing options, then dnl we run the default mode handler for the pair. For example, if neither dnl 'shared' nor 'disable-shared' was passed, we enable building of shared dnl archives by default: _LT_UNLESS_OPTIONS([LT_INIT], [shared disable-shared], [_LT_ENABLE_SHARED]) _LT_UNLESS_OPTIONS([LT_INIT], [static disable-static], [_LT_ENABLE_STATIC]) _LT_UNLESS_OPTIONS([LT_INIT], [pic-only no-pic], [_LT_WITH_PIC]) _LT_UNLESS_OPTIONS([LT_INIT], [fast-install disable-fast-install], [_LT_ENABLE_FAST_INSTALL]) _LT_UNLESS_OPTIONS([LT_INIT], [aix-soname=aix aix-soname=both aix-soname=svr4], [_LT_WITH_AIX_SONAME([aix])]) ]) ])# _LT_SET_OPTIONS ## --------------------------------- ## ## Macros to handle LT_INIT options. ## ## --------------------------------- ## # _LT_MANGLE_DEFUN(MACRO-NAME, OPTION-NAME) # ----------------------------------------- m4_define([_LT_MANGLE_DEFUN], [[_LT_OPTION_DEFUN_]m4_bpatsubst(m4_toupper([$1__$2]), [[^A-Z0-9_]], [_])]) # LT_OPTION_DEFINE(MACRO-NAME, OPTION-NAME, CODE) # ----------------------------------------------- m4_define([LT_OPTION_DEFINE], [m4_define(_LT_MANGLE_DEFUN([$1], [$2]), [$3])[]dnl ])# LT_OPTION_DEFINE # dlopen # ------ LT_OPTION_DEFINE([LT_INIT], [dlopen], [enable_dlopen=yes ]) AU_DEFUN([AC_LIBTOOL_DLOPEN], [_LT_SET_OPTION([LT_INIT], [dlopen]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'dlopen' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN], []) # win32-dll # --------- # Declare package support for building win32 dll's. LT_OPTION_DEFINE([LT_INIT], [win32-dll], [enable_win32_dll=yes case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-cegcc*) AC_CHECK_TOOL(AS, as, false) AC_CHECK_TOOL(DLLTOOL, dlltool, false) AC_CHECK_TOOL(OBJDUMP, objdump, false) ;; esac test -z "$AS" && AS=as _LT_DECL([], [AS], [1], [Assembler program])dnl test -z "$DLLTOOL" && DLLTOOL=dlltool _LT_DECL([], [DLLTOOL], [1], [DLL creation program])dnl test -z "$OBJDUMP" && OBJDUMP=objdump _LT_DECL([], [OBJDUMP], [1], [Object dumper program])dnl ])# win32-dll AU_DEFUN([AC_LIBTOOL_WIN32_DLL], [AC_REQUIRE([AC_CANONICAL_HOST])dnl _LT_SET_OPTION([LT_INIT], [win32-dll]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'win32-dll' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_WIN32_DLL], []) # _LT_ENABLE_SHARED([DEFAULT]) # ---------------------------- # implement the --enable-shared flag, and supports the 'shared' and # 'disable-shared' LT_INIT options. # DEFAULT is either 'yes' or 'no'. If omitted, it defaults to 'yes'. m4_define([_LT_ENABLE_SHARED], [m4_define([_LT_ENABLE_SHARED_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([shared], [AS_HELP_STRING([--enable-shared@<:@=PKGS@:>@], [build shared libraries @<:@default=]_LT_ENABLE_SHARED_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_shared=yes ;; no) enable_shared=no ;; *) enable_shared=no # Look at the argument we got. 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Use them if available. if ${LD-ld} -V | grep _sol2 >/dev/null 2>&1; then LD=${LD-ld}_sol2 fi ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks=$enable_libtool_lock ])# _LT_ENABLE_LOCK # _LT_PROG_AR # ----------- m4_defun([_LT_PROG_AR], [AC_CHECK_TOOLS(AR, [ar], false) : ${AR=ar} : ${AR_FLAGS=cr} _LT_DECL([], [AR], [1], [The archiver]) _LT_DECL([], [AR_FLAGS], [1], [Flags to create an archive]) AC_CACHE_CHECK([for archiver @FILE support], [lt_cv_ar_at_file], [lt_cv_ar_at_file=no AC_COMPILE_IFELSE([AC_LANG_PROGRAM], [echo conftest.$ac_objext > conftest.lst lt_ar_try='$AR $AR_FLAGS libconftest.a @conftest.lst >&AS_MESSAGE_LOG_FD' AC_TRY_EVAL([lt_ar_try]) if test 0 -eq "$ac_status"; then # Ensure the archiver fails upon bogus file names. rm -f conftest.$ac_objext libconftest.a AC_TRY_EVAL([lt_ar_try]) if test 0 -ne "$ac_status"; then lt_cv_ar_at_file=@ fi fi rm -f conftest.* libconftest.a ]) ]) if test no = "$lt_cv_ar_at_file"; then archiver_list_spec= else archiver_list_spec=$lt_cv_ar_at_file fi _LT_DECL([], [archiver_list_spec], [1], [How to feed a file listing to the archiver]) ])# _LT_PROG_AR # _LT_CMD_OLD_ARCHIVE # ------------------- m4_defun([_LT_CMD_OLD_ARCHIVE], [_LT_PROG_AR AC_CHECK_TOOL(STRIP, strip, :) test -z "$STRIP" && STRIP=: _LT_DECL([], [STRIP], [1], [A symbol stripping program]) AC_CHECK_TOOL(RANLIB, ranlib, :) test -z "$RANLIB" && RANLIB=: _LT_DECL([], [RANLIB], [1], [Commands used to install an old-style archive]) # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in bitrig* | openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$tool_oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$tool_oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$tool_oldlib" fi case $host_os in darwin*) lock_old_archive_extraction=yes ;; *) lock_old_archive_extraction=no ;; esac _LT_DECL([], [old_postinstall_cmds], [2]) _LT_DECL([], [old_postuninstall_cmds], [2]) _LT_TAGDECL([], [old_archive_cmds], [2], [Commands used to build an old-style archive]) _LT_DECL([], [lock_old_archive_extraction], [0], [Whether to use a lock for old archive extraction]) ])# _LT_CMD_OLD_ARCHIVE # _LT_COMPILER_OPTION(MESSAGE, VARIABLE-NAME, FLAGS, # [OUTPUT-FILE], [ACTION-SUCCESS], [ACTION-FAILURE]) # ---------------------------------------------------------------- # Check whether the given compiler option works AC_DEFUN([_LT_COMPILER_OPTION], [m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_SED])dnl AC_CACHE_CHECK([$1], [$2], [$2=no m4_if([$4], , [ac_outfile=conftest.$ac_objext], [ac_outfile=$4]) echo "$lt_simple_compile_test_code" > conftest.$ac_ext lt_compiler_flag="$3" ## exclude from sc_useless_quotes_in_assignment # Insert the option either (1) after the last *FLAGS variable, or # (2) before a word containing "conftest.", or (3) at the end. # Note that $ac_compile itself does not contain backslashes and begins # with a dollar sign (not a hyphen), so the echo should work correctly. # The option is referenced via a variable to avoid confusing sed. lt_compile=`echo "$ac_compile" | $SED \ -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \ -e 's: [[^ ]]*conftest\.: $lt_compiler_flag&:; t' \ -e 's:$: $lt_compiler_flag:'` (eval echo "\"\$as_me:$LINENO: $lt_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$lt_compile" 2>conftest.err) ac_status=$? cat conftest.err >&AS_MESSAGE_LOG_FD echo "$as_me:$LINENO: \$? = $ac_status" >&AS_MESSAGE_LOG_FD if (exit $ac_status) && test -s "$ac_outfile"; then # The compiler can only warn and ignore the option if not recognized # So say no if there are warnings other than the usual output. $ECHO "$_lt_compiler_boilerplate" | $SED '/^$/d' >conftest.exp $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2 if test ! -s conftest.er2 || diff conftest.exp conftest.er2 >/dev/null; then $2=yes fi fi $RM conftest* ]) if test yes = "[$]$2"; then m4_if([$5], , :, [$5]) else m4_if([$6], , :, [$6]) fi ])# _LT_COMPILER_OPTION # Old name: AU_ALIAS([AC_LIBTOOL_COMPILER_OPTION], [_LT_COMPILER_OPTION]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_COMPILER_OPTION], []) # _LT_LINKER_OPTION(MESSAGE, VARIABLE-NAME, FLAGS, # [ACTION-SUCCESS], [ACTION-FAILURE]) # ---------------------------------------------------- # Check whether the given linker option works AC_DEFUN([_LT_LINKER_OPTION], [m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_SED])dnl AC_CACHE_CHECK([$1], [$2], [$2=no save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS $3" echo "$lt_simple_link_test_code" > conftest.$ac_ext if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then # The linker can only warn and ignore the option if not recognized # So say no if there are warnings if test -s conftest.err; then # Append any errors to the config.log. cat conftest.err 1>&AS_MESSAGE_LOG_FD $ECHO "$_lt_linker_boilerplate" | $SED '/^$/d' > conftest.exp $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2 if diff conftest.exp conftest.er2 >/dev/null; then $2=yes fi else $2=yes fi fi $RM -r conftest* LDFLAGS=$save_LDFLAGS ]) if test yes = "[$]$2"; then m4_if([$4], , :, [$4]) else m4_if([$5], , :, [$5]) fi ])# _LT_LINKER_OPTION # Old name: AU_ALIAS([AC_LIBTOOL_LINKER_OPTION], [_LT_LINKER_OPTION]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_LINKER_OPTION], []) # LT_CMD_MAX_LEN #--------------- AC_DEFUN([LT_CMD_MAX_LEN], [AC_REQUIRE([AC_CANONICAL_HOST])dnl # find the maximum length of command line arguments AC_MSG_CHECKING([the maximum length of command line arguments]) AC_CACHE_VAL([lt_cv_sys_max_cmd_len], [dnl i=0 teststring=ABCD case $build_os in msdosdjgpp*) # On DJGPP, this test can blow up pretty badly due to problems in libc # (any single argument exceeding 2000 bytes causes a buffer overrun # during glob expansion). Even if it were fixed, the result of this # check would be larger than it should be. lt_cv_sys_max_cmd_len=12288; # 12K is about right ;; gnu*) # Under GNU Hurd, this test is not required because there is # no limit to the length of command line arguments. # Libtool will interpret -1 as no limit whatsoever lt_cv_sys_max_cmd_len=-1; ;; cygwin* | mingw* | cegcc*) # On Win9x/ME, this test blows up -- it succeeds, but takes # about 5 minutes as the teststring grows exponentially. # Worse, since 9x/ME are not pre-emptively multitasking, # you end up with a "frozen" computer, even though with patience # the test eventually succeeds (with a max line length of 256k). # Instead, let's just punt: use the minimum linelength reported by # all of the supported platforms: 8192 (on NT/2K/XP). lt_cv_sys_max_cmd_len=8192; ;; mint*) # On MiNT this can take a long time and run out of memory. lt_cv_sys_max_cmd_len=8192; ;; amigaos*) # On AmigaOS with pdksh, this test takes hours, literally. # So we just punt and use a minimum line length of 8192. lt_cv_sys_max_cmd_len=8192; ;; bitrig* | darwin* | dragonfly* | freebsd* | netbsd* | openbsd*) # This has been around since 386BSD, at least. Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; os2*) # The test takes a long time on OS/2. lt_cv_sys_max_cmd_len=8192 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[[ ]]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len" && \ test undefined != "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test X`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test 17 != "$i" # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac ]) if test -n "$lt_cv_sys_max_cmd_len"; then AC_MSG_RESULT($lt_cv_sys_max_cmd_len) else AC_MSG_RESULT(none) fi max_cmd_len=$lt_cv_sys_max_cmd_len _LT_DECL([], [max_cmd_len], [0], [What is the maximum length of a command?]) ])# LT_CMD_MAX_LEN # Old name: AU_ALIAS([AC_LIBTOOL_SYS_MAX_CMD_LEN], [LT_CMD_MAX_LEN]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_SYS_MAX_CMD_LEN], []) # _LT_HEADER_DLFCN # ---------------- m4_defun([_LT_HEADER_DLFCN], [AC_CHECK_HEADERS([dlfcn.h], [], [], [AC_INCLUDES_DEFAULT])dnl ])# _LT_HEADER_DLFCN # _LT_TRY_DLOPEN_SELF (ACTION-IF-TRUE, ACTION-IF-TRUE-W-USCORE, # ACTION-IF-FALSE, ACTION-IF-CROSS-COMPILING) # ---------------------------------------------------------------- m4_defun([_LT_TRY_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes = "$cross_compiling"; then : [$4] else lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2 lt_status=$lt_dlunknown cat > conftest.$ac_ext <<_LT_EOF [#line $LINENO "configure" #include "confdefs.h" #if HAVE_DLFCN_H #include #endif #include #ifdef RTLD_GLOBAL # define LT_DLGLOBAL RTLD_GLOBAL #else # ifdef DL_GLOBAL # define LT_DLGLOBAL DL_GLOBAL # else # define LT_DLGLOBAL 0 # endif #endif /* We may have to define LT_DLLAZY_OR_NOW in the command line if we find out it does not work in some platform. */ #ifndef LT_DLLAZY_OR_NOW # ifdef RTLD_LAZY # define LT_DLLAZY_OR_NOW RTLD_LAZY # else # ifdef DL_LAZY # define LT_DLLAZY_OR_NOW DL_LAZY # else # ifdef RTLD_NOW # define LT_DLLAZY_OR_NOW RTLD_NOW # else # ifdef DL_NOW # define LT_DLLAZY_OR_NOW DL_NOW # else # define LT_DLLAZY_OR_NOW 0 # endif # endif # endif # endif #endif /* When -fvisibility=hidden is used, assume the code has been annotated correspondingly for the symbols needed. */ #if defined __GNUC__ && (((__GNUC__ == 3) && (__GNUC_MINOR__ >= 3)) || (__GNUC__ > 3)) int fnord () __attribute__((visibility("default"))); #endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; }] _LT_EOF if AC_TRY_EVAL(ac_link) && test -s "conftest$ac_exeext" 2>/dev/null; then (./conftest; exit; ) >&AS_MESSAGE_LOG_FD 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) $1 ;; x$lt_dlneed_uscore) $2 ;; x$lt_dlunknown|x*) $3 ;; esac else : # compilation failed $3 fi fi rm -fr conftest* ])# _LT_TRY_DLOPEN_SELF # LT_SYS_DLOPEN_SELF # ------------------ AC_DEFUN([LT_SYS_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes != "$enable_dlopen"; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen=load_add_on lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen=LoadLibrary lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen=dlopen lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl],[ lt_cv_dlopen=dyld lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ]) ;; tpf*) # Don't try to run any link tests for TPF. We know it's impossible # because TPF is a cross-compiler, and we know how we open DSOs. lt_cv_dlopen=dlopen lt_cv_dlopen_libs= lt_cv_dlopen_self=no ;; *) AC_CHECK_FUNC([shl_load], [lt_cv_dlopen=shl_load], [AC_CHECK_LIB([dld], [shl_load], [lt_cv_dlopen=shl_load lt_cv_dlopen_libs=-ldld], [AC_CHECK_FUNC([dlopen], [lt_cv_dlopen=dlopen], [AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl], [AC_CHECK_LIB([svld], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-lsvld], [AC_CHECK_LIB([dld], [dld_link], [lt_cv_dlopen=dld_link lt_cv_dlopen_libs=-ldld]) ]) ]) ]) ]) ]) ;; esac if test no = "$lt_cv_dlopen"; then enable_dlopen=no else enable_dlopen=yes fi case $lt_cv_dlopen in dlopen) save_CPPFLAGS=$CPPFLAGS test yes = "$ac_cv_header_dlfcn_h" && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H" save_LDFLAGS=$LDFLAGS wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\" save_LIBS=$LIBS LIBS="$lt_cv_dlopen_libs $LIBS" AC_CACHE_CHECK([whether a program can dlopen itself], lt_cv_dlopen_self, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self=yes, lt_cv_dlopen_self=yes, lt_cv_dlopen_self=no, lt_cv_dlopen_self=cross) ]) if test yes = "$lt_cv_dlopen_self"; then wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\" AC_CACHE_CHECK([whether a statically linked program can dlopen itself], lt_cv_dlopen_self_static, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=no, lt_cv_dlopen_self_static=cross) ]) fi CPPFLAGS=$save_CPPFLAGS LDFLAGS=$save_LDFLAGS LIBS=$save_LIBS ;; esac case $lt_cv_dlopen_self in yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;; *) enable_dlopen_self=unknown ;; esac case $lt_cv_dlopen_self_static in yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;; *) enable_dlopen_self_static=unknown ;; esac fi _LT_DECL([dlopen_support], [enable_dlopen], [0], [Whether dlopen is supported]) _LT_DECL([dlopen_self], [enable_dlopen_self], [0], [Whether dlopen of programs is supported]) _LT_DECL([dlopen_self_static], [enable_dlopen_self_static], [0], [Whether dlopen of statically linked programs is supported]) ])# LT_SYS_DLOPEN_SELF # Old name: AU_ALIAS([AC_LIBTOOL_DLOPEN_SELF], [LT_SYS_DLOPEN_SELF]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN_SELF], []) # _LT_COMPILER_C_O([TAGNAME]) # --------------------------- # Check to see if options -c and -o are simultaneously supported by compiler. # This macro does not hard code the compiler like AC_PROG_CC_C_O. m4_defun([_LT_COMPILER_C_O], [m4_require([_LT_DECL_SED])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_TAG_COMPILER])dnl AC_CACHE_CHECK([if $compiler supports -c -o file.$ac_objext], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)=no $RM -r conftest 2>/dev/null mkdir conftest cd conftest mkdir out echo "$lt_simple_compile_test_code" > conftest.$ac_ext lt_compiler_flag="-o out/conftest2.$ac_objext" # Insert the option either (1) after the last *FLAGS variable, or # (2) before a word containing "conftest.", or (3) at the end. # Note that $ac_compile itself does not contain backslashes and begins # with a dollar sign (not a hyphen), so the echo should work correctly. lt_compile=`echo "$ac_compile" | $SED \ -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; 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esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[[3-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; 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AC_MSG_CHECKING([command to parse $NM output from $compiler object]) AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe], [ # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[[BCDEGRST]]' # Regexp to match symbols that can be accessed directly from C. sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[[BCDT]]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[[ABCDGISTW]]' ;; hpux*) if test ia64 = "$host_cpu"; then symcode='[[ABCDEGRST]]' fi ;; irix* | nonstopux*) symcode='[[BCDEGRST]]' ;; osf*) symcode='[[BCDEGQRST]]' ;; solaris*) symcode='[[BDRT]]' ;; sco3.2v5*) symcode='[[DT]]' ;; sysv4.2uw2*) symcode='[[DT]]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[[ABDT]]' ;; sysv4) symcode='[[DFNSTU]]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[[ABCDGIRSTW]]' ;; esac if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Gets list of data symbols to import. lt_cv_sys_global_symbol_to_import="sed -n -e 's/^I .* \(.*\)$/\1/p'" # Adjust the below global symbol transforms to fixup imported variables. lt_cdecl_hook=" -e 's/^I .* \(.*\)$/extern __declspec(dllimport) char \1;/p'" lt_c_name_hook=" -e 's/^I .* \(.*\)$/ {\"\1\", (void *) 0},/p'" lt_c_name_lib_hook="\ -e 's/^I .* \(lib.*\)$/ {\"\1\", (void *) 0},/p'\ -e 's/^I .* \(.*\)$/ {\"lib\1\", (void *) 0},/p'" else # Disable hooks by default. lt_cv_sys_global_symbol_to_import= lt_cdecl_hook= lt_c_name_hook= lt_c_name_lib_hook= fi # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n"\ $lt_cdecl_hook\ " -e 's/^T .* \(.*\)$/extern int \1();/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n"\ $lt_c_name_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/p'" # Transform an extracted symbol line into symbol name with lib prefix and # symbol address. lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n"\ $lt_c_name_lib_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(lib.*\)$/ {\"\1\", (void *) \&\1},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"lib\1\", (void *) \&\1},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function, # D for any global variable and I for any imported variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK ['"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " /^ *Symbol name *: /{split(\$ 0,sn,\":\"); si=substr(sn[2],2)};"\ " /^ *Type *: code/{print \"T\",si,substr(si,length(prfx))};"\ " /^ *Type *: data/{print \"I\",si,substr(si,length(prfx))};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=\"D\"}; \$ 0~/\(\).*\|/{f=\"T\"};"\ " {split(\$ 0,a,/\||\r/); split(a[2],s)};"\ " s[1]~/^[@?]/{print f,s[1],s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print f,t[1],substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx]" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ ]]\($symcode$symcode*\)[[ ]][[ ]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. nlist=conftest.nm $ECHO "$as_me:$LINENO: $NM conftest.$ac_objext | $lt_cv_sys_global_symbol_pipe > $nlist" >&AS_MESSAGE_LOG_FD if eval "$NM" conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist 2>&AS_MESSAGE_LOG_FD && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT@&t@_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT@&t@_DLSYM_CONST #else # define LT@&t@_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT@&t@_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[[]] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS=conftstm.$ac_objext CFLAGS="$CFLAGS$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)" if AC_TRY_EVAL(ac_link) && test -s conftest$ac_exeext; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test yes = "$pipe_works"; then break else lt_cv_sys_global_symbol_pipe= fi done ]) if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then AC_MSG_RESULT(failed) else AC_MSG_RESULT(ok) fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[[@]]FILE' >/dev/null; then nm_file_list_spec='@' fi _LT_DECL([global_symbol_pipe], [lt_cv_sys_global_symbol_pipe], [1], [Take the output of nm and produce a listing of raw symbols and C names]) _LT_DECL([global_symbol_to_cdecl], [lt_cv_sys_global_symbol_to_cdecl], [1], [Transform the output of nm in a proper C declaration]) _LT_DECL([global_symbol_to_import], [lt_cv_sys_global_symbol_to_import], [1], [Transform the output of nm into a list of symbols to manually relocate]) _LT_DECL([global_symbol_to_c_name_address], [lt_cv_sys_global_symbol_to_c_name_address], [1], [Transform the output of nm in a C name address pair]) _LT_DECL([global_symbol_to_c_name_address_lib_prefix], [lt_cv_sys_global_symbol_to_c_name_address_lib_prefix], [1], [Transform the output of nm in a C name address pair when lib prefix is needed]) _LT_DECL([nm_interface], [lt_cv_nm_interface], [1], [The name lister interface]) _LT_DECL([], [nm_file_list_spec], [1], [Specify filename containing input files for $NM]) ]) # _LT_CMD_GLOBAL_SYMBOLS # _LT_COMPILER_PIC([TAGNAME]) # --------------------------- m4_defun([_LT_COMPILER_PIC], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_wl, $1)= _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)= m4_if([$1], [CXX], [ # C++ specific cases for pic, static, wl, etc. if test yes = "$GXX"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; *djgpp*) # DJGPP does not support shared libraries at all _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac else case $host_os in aix[[4-9]]*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; chorus*) case $cc_basename in cxch68*) # Green Hills C++ Compiler # _LT_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a" ;; esac ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; dgux*) case $cc_basename in ec++*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; ghcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; freebsd* | dragonfly*) # FreeBSD uses GNU C++ ;; hpux9* | hpux10* | hpux11*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' if test ia64 != "$host_cpu"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' fi ;; aCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac ;; *) ;; esac ;; interix*) # This is c89, which is MS Visual C++ (no shared libs) # Anyone wants to do a port? ;; irix5* | irix6* | nonstopux*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' # CC pic flag -KPIC is the default. ;; *) ;; esac ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in KCC*) # KAI C++ Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; ecpc* ) # old Intel C++ for x86_64, which still supported -KPIC. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; icpc* ) # Intel C++, used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgCC* | pgcpp*) # Portland Group C++ compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; cxx*) # Compaq C++ # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xlc* | xlC* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL 8.0, 9.0 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; esac ;; esac ;; lynxos*) ;; m88k*) ;; mvs*) case $cc_basename in cxx*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall' ;; *) ;; esac ;; netbsd* | netbsdelf*-gnu) ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) case $cc_basename in KCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' ;; RCC*) # Rational C++ 2.4.1 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; cxx*) # Digital/Compaq C++ _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; *) ;; esac ;; psos*) ;; solaris*) case $cc_basename in CC* | sunCC*) # Sun C++ 4.2, 5.x and Centerline C++ _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; gcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' ;; *) ;; esac ;; sunos4*) case $cc_basename in CC*) # Sun C++ 4.x _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; lcc*) # Lucid _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; tandem*) case $cc_basename in NCC*) # NonStop-UX NCC 3.20 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; *) ;; esac ;; vxworks*) ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ], [ if test yes = "$GCC"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac case $cc_basename in nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Xlinker ' if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)="-Xcompiler $_LT_TAGVAR(lt_prog_compiler_pic, $1)" fi ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' case $cc_basename in nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; hpux9* | hpux10* | hpux11*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC (with -KPIC) is the default. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in # old Intel for x86_64, which still supported -KPIC. ecc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # flang / f18. f95 an alias for gfortran or flang on Debian flang* | f18* | f95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # Lahey Fortran 8.1. lf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='--shared' _LT_TAGVAR(lt_prog_compiler_static, $1)='--static' ;; nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; tcc*) # Fabrice Bellard et al's Tiny C Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; ccc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All Alpha code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xl* | bgxl* | bgf* | mpixl*) # IBM XL C 8.0/Fortran 10.1, 11.1 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ Ceres\ Fortran* | *Sun*Fortran*\ [[1-7]].* | *Sun*Fortran*\ 8.[[0-3]]*) # Sun Fortran 8.3 passes all unrecognized flags to the linker _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='' ;; *Sun\ F* | *Sun*Fortran*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' ;; 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*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,';; esac ;; sunos4*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4 | sysv4.2uw2* | sysv4.3*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; unicos*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; uts4*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ]) case $host_os in # For platforms that do not support PIC, -DPIC is meaningless: *djgpp*) _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])" ;; esac AC_CACHE_CHECK([for $compiler option to produce PIC], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_prog_compiler_pic, $1)]) _LT_TAGVAR(lt_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_cv_prog_compiler_pic, $1) # # Check to make sure the PIC flag actually works. # if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_COMPILER_OPTION([if $compiler PIC flag $_LT_TAGVAR(lt_prog_compiler_pic, $1) works], [_LT_TAGVAR(lt_cv_prog_compiler_pic_works, $1)], [$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])], [], [case $_LT_TAGVAR(lt_prog_compiler_pic, $1) in "" | " "*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)=" $_LT_TAGVAR(lt_prog_compiler_pic, $1)" ;; esac], [_LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no]) fi _LT_TAGDECL([pic_flag], [lt_prog_compiler_pic], [1], [Additional compiler flags for building library objects]) _LT_TAGDECL([wl], [lt_prog_compiler_wl], [1], [How to pass a linker flag through the compiler]) # # Check to make sure the static flag actually works. # wl=$_LT_TAGVAR(lt_prog_compiler_wl, $1) eval lt_tmp_static_flag=\"$_LT_TAGVAR(lt_prog_compiler_static, $1)\" _LT_LINKER_OPTION([if $compiler static flag $lt_tmp_static_flag works], _LT_TAGVAR(lt_cv_prog_compiler_static_works, $1), $lt_tmp_static_flag, [], [_LT_TAGVAR(lt_prog_compiler_static, $1)=]) _LT_TAGDECL([link_static_flag], [lt_prog_compiler_static], [1], [Compiler flag to prevent dynamic linking]) ])# _LT_COMPILER_PIC # _LT_LINKER_SHLIBS([TAGNAME]) # ---------------------------- # See if the linker supports building shared libraries. m4_defun([_LT_LINKER_SHLIBS], [AC_REQUIRE([LT_PATH_LD])dnl AC_REQUIRE([LT_PATH_NM])dnl m4_require([_LT_PATH_MANIFEST_TOOL])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_CMD_GLOBAL_SYMBOLS])dnl m4_require([_LT_TAG_COMPILER])dnl AC_MSG_CHECKING([whether the $compiler linker ($LD) supports shared libraries]) m4_if([$1], [CXX], [ _LT_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED '\''s/.* //'\'' | sort | uniq > $export_symbols' _LT_TAGVAR(exclude_expsyms, $1)=['_GLOBAL_OFFSET_TABLE_|_GLOBAL__F[ID]_.*'] case $host_os in aix[[4-9]]*) # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to GNU nm, but means don't demangle to AIX nm. # Without the "-l" option, or with the "-B" option, AIX nm treats # weak defined symbols like other global defined symbols, whereas # GNU nm marks them as "W". # While the 'weak' keyword is ignored in the Export File, we need # it in the Import File for the 'aix-soname' feature, so we have # to replace the "-B" option with "-P" for AIX nm. if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; 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This deserves some investigation. FIXME _LT_TAGVAR(archive_cmds, $1)='$CC -nostart $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; cygwin* | mingw* | pw32* | cegcc*) # _LT_TAGVAR(hardcode_libdir_flag_spec, $1) is actually meaningless, # as there is no search path for DLLs. _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-all-symbols' _LT_TAGVAR(allow_undefined_flag, $1)=unsupported _LT_TAGVAR(always_export_symbols, $1)=no _LT_TAGVAR(enable_shared_with_static_runtimes, $1)=yes _LT_TAGVAR(export_symbols_cmds, $1)='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[[BCDGRS]][[ ]]/s/.*[[ ]]\([[^ ]]*\)/\1 DATA/;s/^.*[[ ]]__nm__\([[^ ]]*\)[[ ]][[^ ]]*/\1 DATA/;/^I[[ ]]/d;/^[[AITW]][[ ]]/s/.* //'\'' | sort | uniq > $export_symbols' _LT_TAGVAR(exclude_expsyms, $1)=['[_]+GLOBAL_OFFSET_TABLE_|[_]+GLOBAL__[FID]_.*|[_]+head_[A-Za-z0-9_]+_dll|[A-Za-z0-9_]+_dll_iname'] if $LD --help 2>&1 | $GREP 'auto-import' > /dev/null; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -o $output_objdir/$soname $wl--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' # If the export-symbols file already is a .def file, use it as # is; otherwise, prepend EXPORTS... _LT_TAGVAR(archive_expsym_cmds, $1)='if _LT_DLL_DEF_P([$export_symbols]); then cp $export_symbols $output_objdir/$soname.def; else echo EXPORTS > $output_objdir/$soname.def; cat $export_symbols >> $output_objdir/$soname.def; fi~ $CC -shared $output_objdir/$soname.def $libobjs $deplibs $compiler_flags -o $output_objdir/$soname $wl--enable-auto-image-base -Xlinker --out-implib -Xlinker $lib' else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; haiku*) _LT_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(link_all_deplibs, $1)=yes ;; os2*) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(allow_undefined_flag, $1)=unsupported shrext_cmds=.dll _LT_TAGVAR(archive_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(archive_expsym_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(old_archive_From_new_cmds, $1)='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' _LT_TAGVAR(enable_shared_with_static_runtimes, $1)=yes ;; interix[[3-9]]*) _LT_TAGVAR(hardcode_direct, $1)=no _LT_TAGVAR(hardcode_shlibpath_var, $1)=no _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl-E' # Hack: On Interix 3.x, we cannot compile PIC because of a broken gcc. # Instead, shared libraries are loaded at an image base (0x10000000 by # default) and relocated if they conflict, which is a slow very memory # consuming and fragmenting process. To avoid this, we pick a random, # 256 KiB-aligned image base between 0x50000000 and 0x6FFC0000 at link # time. Moving up from 0x10000000 also allows more sbrk(2) space. _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-h,$soname $wl--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='sed "s|^|_|" $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-h,$soname $wl--retain-symbols-file,$output_objdir/$soname.expsym $wl--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu | kopensolaris*-gnu) tmp_diet=no if test linux-dietlibc = "$host_os"; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test no = "$tmp_diet" then tmp_addflag=' $pic_flag' tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group f77 and f90 compilers _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 _LT_TAGVAR(whole_archive_flag_spec, $1)= tmp_sharedflag='--shared' ;; nagfor*) # NAGFOR 5.3 tmp_sharedflag='-Wl,-shared' ;; xl[[cC]]* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' _LT_TAGVAR(compiler_needs_object, $1)=yes ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' _LT_TAGVAR(compiler_needs_object, $1)=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac _LT_TAGVAR(archive_cmds, $1)='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' if test yes = "$supports_anon_versioning"; then _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-version-script $wl$output_objdir/$libname.ver -o $lib' fi case $cc_basename in tcc*) _LT_TAGVAR(export_dynamic_flag_spec, $1)='-rdynamic' ;; xlf* | bgf* | bgxlf* | mpixlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself _LT_TAGVAR(whole_archive_flag_spec, $1)='--whole-archive$convenience --no-whole-archive' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(archive_cmds, $1)='$LD -shared $libobjs $deplibs $linker_flags -soname $soname -o $lib' if test yes = "$supports_anon_versioning"; then _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $linker_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; netbsd* | netbsdelf*-gnu) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then _LT_TAGVAR(archive_cmds, $1)='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then _LT_TAGVAR(ld_shlibs, $1)=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [[01]].* | *\ 2.[[0-9]].* | *\ 2.1[[0-5]].*) _LT_TAGVAR(ld_shlibs, $1)=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 cannot *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; esac ;; sunos4*) _LT_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; esac if test no = "$_LT_TAGVAR(ld_shlibs, $1)"; then runpath_var= _LT_TAGVAR(hardcode_libdir_flag_spec, $1)= _LT_TAGVAR(export_dynamic_flag_spec, $1)= _LT_TAGVAR(whole_archive_flag_spec, $1)= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) _LT_TAGVAR(allow_undefined_flag, $1)=unsupported _LT_TAGVAR(always_export_symbols, $1)=yes _LT_TAGVAR(archive_expsym_cmds, $1)='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. _LT_TAGVAR(hardcode_minus_L, $1)=yes if test yes = "$GCC" && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. _LT_TAGVAR(hardcode_direct, $1)=unsupported fi ;; aix[[4-9]]*) if test ia64 = "$host_cpu"; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag= else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to GNU nm, but means don't demangle to AIX nm. # Without the "-l" option, or with the "-B" option, AIX nm treats # weak defined symbols like other global defined symbols, whereas # GNU nm marks them as "W". # While the 'weak' keyword is ignored in the Export File, we need # it in the Import File for the 'aix-soname' feature, so we have # to replace the "-B" option with "-P" for AIX nm. if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then _LT_TAGVAR(export_symbols_cmds, $1)='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W")) && ([substr](\$ 3,1,1) != ".")) { if (\$ 2 == "W") { print \$ 3 " weak" } else { print \$ 3 } } }'\'' | sort -u > $export_symbols' else _LT_TAGVAR(export_symbols_cmds, $1)='`func_echo_all $NM | $SED -e '\''s/B\([[^B]]*\)$/P\1/'\''` -PCpgl $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W") || (\$ 2 == "V") || (\$ 2 == "Z")) && ([substr](\$ 1,1,1) != ".")) { if ((\$ 2 == "W") || (\$ 2 == "V") || (\$ 2 == "Z")) { print \$ 1 " weak" } else { print \$ 1 } } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # have runtime linking enabled, and use it for executables. # For shared libraries, we enable/disable runtime linking # depending on the kind of the shared library created - # when "with_aix_soname,aix_use_runtimelinking" is: # "aix,no" lib.a(lib.so.V) shared, rtl:no, for executables # "aix,yes" lib.so shared, rtl:yes, for executables # lib.a static archive # "both,no" lib.so.V(shr.o) shared, rtl:yes # lib.a(lib.so.V) shared, rtl:no, for executables # "both,yes" lib.so.V(shr.o) shared, rtl:yes, for executables # lib.a(lib.so.V) shared, rtl:no # "svr4,*" lib.so.V(shr.o) shared, rtl:yes, for executables # lib.a static archive case $host_os in aix4.[[23]]|aix4.[[23]].*|aix[[5-9]]*) for ld_flag in $LDFLAGS; do if (test x-brtl = "x$ld_flag" || test x-Wl,-brtl = "x$ld_flag"); then aix_use_runtimelinking=yes break fi done if test svr4,no = "$with_aix_soname,$aix_use_runtimelinking"; then # With aix-soname=svr4, we create the lib.so.V shared archives only, # so we don't have lib.a shared libs to link our executables. # We have to force runtime linking in this case. aix_use_runtimelinking=yes LDFLAGS="$LDFLAGS -Wl,-brtl" fi ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. _LT_TAGVAR(archive_cmds, $1)='' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_direct_absolute, $1)=yes _LT_TAGVAR(hardcode_libdir_separator, $1)=':' _LT_TAGVAR(link_all_deplibs, $1)=yes _LT_TAGVAR(file_list_spec, $1)='$wl-f,' case $with_aix_soname,$aix_use_runtimelinking in aix,*) ;; # traditional, no import file svr4,* | *,yes) # use import file # The Import File defines what to hardcode. _LT_TAGVAR(hardcode_direct, $1)=no _LT_TAGVAR(hardcode_direct_absolute, $1)=no ;; esac if test yes = "$GCC"; then case $host_os in aix4.[[012]]|aix4.[[012]].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`$CC -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 _LT_TAGVAR(hardcode_direct, $1)=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)= fi ;; esac shared_flag='-shared' if test yes = "$aix_use_runtimelinking"; then shared_flag="$shared_flag "'$wl-G' fi # Need to ensure runtime linking is disabled for the traditional # shared library, or the linker may eventually find shared libraries # /with/ Import File - we do not want to mix them. shared_flag_aix='-shared' shared_flag_svr4='-shared $wl-G' else # not using gcc if test ia64 = "$host_cpu"; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test yes = "$aix_use_runtimelinking"; then shared_flag='$wl-G' else shared_flag='$wl-bM:SRE' fi shared_flag_aix='$wl-bM:SRE' shared_flag_svr4='$wl-G' fi fi _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. _LT_TAGVAR(always_export_symbols, $1)=yes if test aix,yes = "$with_aix_soname,$aix_use_runtimelinking"; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. _LT_TAGVAR(allow_undefined_flag, $1)='-berok' # Determine the default libpath from the value encoded in an # empty executable. _LT_SYS_MODULE_PATH_AIX([$1]) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-blibpath:$libdir:'"$aix_libpath" _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -o $output_objdir/$soname $libobjs $deplibs $wl'$no_entry_flag' $compiler_flags `if test -n "$allow_undefined_flag"; then func_echo_all "$wl$allow_undefined_flag"; else :; fi` $wl'$exp_sym_flag:\$export_symbols' '$shared_flag else if test ia64 = "$host_cpu"; then _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-R $libdir:/usr/lib:/lib' _LT_TAGVAR(allow_undefined_flag, $1)="-z nodefs" _LT_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\$wl$no_entry_flag"' $compiler_flags $wl$allow_undefined_flag '"\$wl$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. _LT_SYS_MODULE_PATH_AIX([$1]) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. _LT_TAGVAR(no_undefined_flag, $1)=' $wl-bernotok' _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives _LT_TAGVAR(whole_archive_flag_spec, $1)='$convenience' fi _LT_TAGVAR(archive_cmds_need_lc, $1)=yes _LT_TAGVAR(archive_expsym_cmds, $1)='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([[, ]]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. _LT_TAGVAR(archive_expsym_cmds, $1)="$_LT_TAGVAR(archive_expsym_cmds, $1)"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then _LT_TAGVAR(archive_expsym_cmds, $1)="$_LT_TAGVAR(archive_expsym_cmds, $1)"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! 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solaris*) _LT_TAGVAR(no_undefined_flag, $1)=' -z defs' if test yes = "$GCC"; then wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' _LT_TAGVAR(archive_cmds, $1)='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no case $host_os in solaris2.[[0-5]] | solaris2.[[0-5]].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. 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(KAI) C++ Compiler # KCC will only create a shared library if the output file # ends with ".so" (or ".sl" for HP-UX), so rename the library # to its proper name (with version) after linking. _LT_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib $wl-retain-symbols-file,$export_symbols; mv \$templib $lib' # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | $GREP "ld"`; rm -f libconftest$shared_ext; list= ; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; func_echo_all "$list"' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' # Archives containing C++ object files must be created using # "CC -Bstatic", where "CC" is the KAI C++ compiler. _LT_TAGVAR(old_archive_cmds, $1)='$CC -Bstatic -o $oldlib $oldobjs' ;; icpc* | ecpc* ) # Intel C++ with_gnu_ld=yes # version 8.0 and above of icpc choke on multiply defined symbols # if we add $predep_objects and $postdep_objects, however 7.1 and # earlier do not add the objects themselves. case `$CC -V 2>&1` in *"Version 7."*) _LT_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; *) # Version 8.0 or newer tmp_idyn= case $host_cpu in ia64*) tmp_idyn=' -i_dynamic';; esac _LT_TAGVAR(archive_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive' ;; pgCC* | pgcpp*) # Portland Group C++ compiler case `$CC -V` in *pgCC\ [[1-5]].* | *pgcpp\ [[1-5]].*) _LT_TAGVAR(prelink_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $objs $libobjs $compile_deplibs~ compile_command="$compile_command `find $tpldir -name \*.o | sort | $NL2SP`"' _LT_TAGVAR(old_archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $oldobjs$old_deplibs~ $AR $AR_FLAGS $oldlib$oldobjs$old_deplibs `find $tpldir -name \*.o | sort | $NL2SP`~ $RANLIB $oldlib' _LT_TAGVAR(archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; *) # Version 6 and above use weak symbols _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl--rpath $wl$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' ;; cxx*) # Compaq C++ _LT_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib $wl-retain-symbols-file $wl$export_symbols' runpath_var=LD_RUN_PATH _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | $GREP "ld"`; templist=`func_echo_all "$templist" | $SED "s/\(^.*ld.*\)\( .*ld .*$\)/\1/"`; list= ; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; func_echo_all "X$list" | $Xsed' ;; xl* | mpixl* | bgxl*) # IBM XL 8.0 on PPC, with GNU ld _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(archive_cmds, $1)='$CC -qmkshrobj $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' if test yes = "$supports_anon_versioning"; then _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC -qmkshrobj $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-version-script $wl$output_objdir/$libname.ver -o $lib' fi ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(no_undefined_flag, $1)=' -zdefs' _LT_TAGVAR(archive_cmds, $1)='$CC -G$allow_undefined_flag -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -G$allow_undefined_flag -h$soname -o $lib $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-retain-symbols-file $wl$export_symbols' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`new_convenience=; 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