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https://github.com/TREX-CoE/trexio.git
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Merge pull request #77 from TREX-CoE/iso_fortran_env
Using ISO_C_BINDING types in trexio_f.f90
This commit is contained in:
Evgeny Posenitskiy
GitHub
commit
ba2e0691ba
@ -25,9 +25,9 @@ cat prefix_python.py > trexio.py
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# append version string and attributes to the Fortran module file
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echo "" >> trexio_f.f90
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echo "character(len = 12) :: TREXIO_PACKAGE_VERSION = ${VERSION_VAL}" >> trexio_f.f90
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echo "integer(4) :: TREXIO_VERSION_MAJOR = ${VERSION_MAJOR_VAL}" >> trexio_f.f90
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echo "integer(4) :: TREXIO_VERSION_MINOR = ${VERSION_MINOR_VAL}" >> trexio_f.f90
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echo "integer(4) :: TREXIO_VERSION_PATCH = ${VERSION_PATCH_VAL}" >> trexio_f.f90
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echo "integer :: TREXIO_VERSION_MAJOR = ${VERSION_MAJOR_VAL}" >> trexio_f.f90
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echo "integer :: TREXIO_VERSION_MINOR = ${VERSION_MINOR_VAL}" >> trexio_f.f90
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echo "integer :: TREXIO_VERSION_PATCH = ${VERSION_PATCH_VAL}" >> trexio_f.f90
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echo "" >> trexio_f.f90
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# c front end
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@ -48,4 +48,3 @@ cat populated/pop_*.py >> trexio.py
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cat suffix_s_front.h >> trexio_s.h
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cat suffix_front.h >> trexio.h
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cat suffix_fortran.f90 >> trexio_f.f90
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@ -82,8 +82,9 @@ module trexio
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use, intrinsic :: iso_c_binding
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implicit none
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integer, parameter :: trexio_exit_code = c_int32_t
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integer, parameter :: trexio_backend = c_int32_t
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integer, parameter :: trexio_exit_code = c_int32_t
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integer, parameter :: trexio_back_end_t = c_int32_t
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integer, parameter :: trexio_t = c_int64_t
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character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line
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#+end_src
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@ -559,15 +560,16 @@ typedef int32_t back_end_t;
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#define TREXIO_DELIM "\n"
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#+end_src
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The helper function ~trexio_has_backend~ returns ~true~ if TREXIO compilation includes a back end provided as an argument; ~false~ otherwise.
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The helper function ~trexio_has_back_end~ returns ~true~ if TREXIO compilation includes a back end provided as an argument; ~false~ otherwise.
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This is useful due to the fact that HDF5 back end can be disabled at configure step.
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#+begin_src c :tangle prefix_front.h
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bool trexio_has_backend(back_end_t back_end);
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bool trexio_has_back_end(back_end_t back_end);
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#+end_src
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#+begin_src c :tangle prefix_front.c
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bool trexio_has_backend(back_end_t back_end) {
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bool trexio_has_back_end(back_end_t back_end) {
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switch (back_end) {
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case TREXIO_TEXT:
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return true;
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@ -580,28 +582,44 @@ bool trexio_has_backend(back_end_t back_end) {
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}
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return false;
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}
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bool trexio_has_backend(back_end_t back_end) {
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return trexio_has_back_end(back_end);
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}
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#+end_src
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*** Fortran
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#+begin_src f90 :tangle prefix_fortran.f90
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integer(trexio_backend), parameter :: TREXIO_HDF5 = 0
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integer(trexio_backend), parameter :: TREXIO_TEXT = 1
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! integer(trexio_backend), parameter :: TREXIO_JSON = 2
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integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2
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integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0
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integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1
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! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2
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integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2
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#+end_src
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The function below is a Fortran interface for the aforementioned C-compatible ~trexio_has_backend~ function.
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The function below is a Fortran interface for the aforementioned C-compatible ~trexio_has_back_end~ function.
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#+begin_src f90 :tangle prefix_fortran.f90
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interface
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logical(c_bool) function trexio_has_back_end (back_end) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_back_end_t), intent(in), value :: back_end
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end function trexio_has_back_end
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end interface
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interface
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logical(c_bool) function trexio_has_backend (back_end) bind(C)
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use, intrinsic :: iso_c_binding
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integer(c_int32_t), intent(in), value :: back_end
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import
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integer(trexio_back_end_t), intent(in), value :: back_end
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end function trexio_has_backend
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end interface
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#+end_src
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Originally, the function was named ~trexio_has_backend~. For
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consistency, in version 2.2 it was renamed ~trexio_has_back_end~.
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*** Python
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#+begin_src python :tangle prefix_python.py
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@ -966,13 +984,13 @@ trexio_open(const char* file_name, const char mode,
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#+begin_src f90 :tangle prefix_fortran.f90
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interface
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integer(c_int64_t) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open")
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integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open")
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use, intrinsic :: iso_c_binding
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import
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character(kind=c_char), dimension(*) :: filename
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character(kind=c_char), intent(in), value :: mode
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integer(trexio_backend), intent(in), value :: backend
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integer(trexio_exit_code), intent(out) :: rc_open
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character(kind=c_char), dimension(*) :: filename
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character(kind=c_char), intent(in), value :: mode
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integer(trexio_back_end_t), intent(in), value :: back_end
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integer(trexio_exit_code), intent(out) :: rc_open
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end function trexio_open_c
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end interface
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#+end_src
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@ -1044,8 +1062,9 @@ trexio_exit_code trexio_set_one_based(trexio_t* file)
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#+begin_src f90 :tangle prefix_fortran.f90
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interface
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integer(c_int32_t) function trexio_set_one_based(trex_file) bind(C)
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integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_set_one_based
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end interface
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@ -1147,8 +1166,9 @@ trexio_close (trexio_t* file)
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#+begin_src f90 :tangle prefix_fortran.f90
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interface
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integer(c_int32_t) function trexio_close (trex_file) bind(C)
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integer(trexio_exit_code) function trexio_close (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_close
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end interface
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@ -1219,7 +1239,7 @@ trexio_inquire (const char* file_name)
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#+begin_src f90 :tangle prefix_fortran.f90
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interface
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integer function trexio_inquire_c (filename) bind(C, name="trexio_inquire")
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integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire")
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use, intrinsic :: iso_c_binding
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import
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character(kind=c_char), dimension(*) :: filename
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@ -1344,7 +1364,7 @@ def _inquire(file_name: str) -> bool:
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handle. Second parameter is the variable to be written/read
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to/from the ~TREXIO~ file (except for ~trexio_has_~ functions).
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Suffixes ~_32~ and ~_64~ correspond to API calls dealing with
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single and double precision, respectively. The basic
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single and real(c_double), respectively. The basic
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(non-suffixed) API call on dimensioning variables deals with single
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precision (see Table above).
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@ -1546,8 +1566,9 @@ trexio_has_$group_num$ (trexio_t* const file)
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#+begin_src f90 :tangle write_attr_num_64_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_num$_64 (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_num$_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_double$, intent(in), value :: num
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end function trexio_write_$group_num$_64
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@ -1556,8 +1577,9 @@ end interface
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#+begin_src f90 :tangle read_attr_num_64_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_num$_64 (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_num$_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_double$, intent(out) :: num
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end function trexio_read_$group_num$_64
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@ -1566,8 +1588,9 @@ end interface
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#+begin_src f90 :tangle write_attr_num_32_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_num$_32 (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_num$_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_single$, intent(in), value :: num
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end function trexio_write_$group_num$_32
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@ -1576,8 +1599,9 @@ end interface
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#+begin_src f90 :tangle read_attr_num_32_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_num$_32 (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_num$_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_single$, intent(out) :: num
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end function trexio_read_$group_num$_32
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@ -1586,8 +1610,9 @@ end interface
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#+begin_src f90 :tangle write_attr_num_def_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_num$ (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_num$ (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_default$, intent(in), value :: num
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end function trexio_write_$group_num$
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@ -1596,8 +1621,9 @@ end interface
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#+begin_src f90 :tangle read_attr_num_def_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_num$ (trex_file, num) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_num$ (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_num_f_dtype_default$, intent(out) :: num
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end function trexio_read_$group_num$
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@ -1606,8 +1632,9 @@ end interface
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#+begin_src f90 :tangle has_attr_num_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_has_$group_num$ (trex_file) bind(C)
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integer(trexio_exit_code) function trexio_has_$group_num$ (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_$group_num$
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end interface
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@ -1715,7 +1742,7 @@ def has_$group_num$(trexio_file) -> bool:
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First parameter is the ~TREXIO~ file handle. Second parameter is the variable to be written/read
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to/from the ~TREXIO~ file (except for ~trexio_has_~ functions).
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Suffixes ~_32~ and ~_64~ correspond to API calls dealing with single and double precision, respectively.
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The basic (non-suffixed) API call on datasets deals with double precision (see Table above).
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The basic (non-suffixed) API call on datasets deals with real(c_double) (see Table above).
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**** Function declarations
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@ -1999,7 +2026,7 @@ trexio_write_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_sing
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$group_dset_dtype_double$* $group_dset$_64 = CALLOC(dim_size, $group_dset_dtype_double$);
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if ($group_dset$_64 == NULL) return TREXIO_ALLOCATION_FAILED;
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/* A type conversion from single precision to double reqired since back end only accepts 64-bit data */
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/* A type conversion from single precision to double required since back end only accepts 64-bit data */
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if ($is_index$) {
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for (uint64_t i=0; i<dim_size; ++i){
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$group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i] - ($group_dset_dtype_double$) 1;
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@ -2209,8 +2236,9 @@ trexio_has_$group_dset$ (trexio_t* const file)
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#+begin_src f90 :tangle write_dset_data_64_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_dset$_64 (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_dset$_64 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_double$, intent(in) :: dset$group_dset_f_dims$
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end function trexio_write_$group_dset$_64
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@ -2219,8 +2247,9 @@ end interface
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#+begin_src f90 :tangle read_dset_data_64_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_dset$_64 (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_dset$_64 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_double$, intent(out) :: dset$group_dset_f_dims$
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end function trexio_read_$group_dset$_64
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@ -2229,8 +2258,9 @@ end interface
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#+begin_src f90 :tangle write_dset_data_32_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_dset$_32 (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_dset$_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_single$, intent(in) :: dset$group_dset_f_dims$
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end function trexio_write_$group_dset$_32
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@ -2239,8 +2269,9 @@ end interface
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#+begin_src f90 :tangle read_dset_data_32_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_dset$_32 (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_dset$_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_single$, intent(out) :: dset$group_dset_f_dims$
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end function trexio_read_$group_dset$_32
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@ -2249,8 +2280,9 @@ end interface
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#+begin_src f90 :tangle write_dset_data_def_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_dset$ (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_write_$group_dset$ (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_default$, intent(in) :: dset$group_dset_f_dims$
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end function trexio_write_$group_dset$
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@ -2259,8 +2291,9 @@ end interface
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#+begin_src f90 :tangle read_dset_data_def_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_read_$group_dset$ (trex_file, dset) bind(C)
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integer(trexio_exit_code) function trexio_read_$group_dset$ (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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$group_dset_f_dtype_default$, intent(out) :: dset$group_dset_f_dims$
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end function trexio_read_$group_dset$
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@ -2269,8 +2302,9 @@ end interface
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#+begin_src f90 :tangle has_dset_data_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_has_$group_dset$ (trex_file) bind(C)
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integer(trexio_exit_code) function trexio_has_$group_dset$ (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_$group_dset$
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end interface
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@ -2818,10 +2852,11 @@ trexio_has_$group_dset$ (trexio_t* const file)
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#+begin_src f90 :tangle write_dset_sparse_front_fortran.f90
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interface
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integer(c_int32_t) function trexio_write_$group_dset$ (trex_file, &
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offset_file, buffer_size, &
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index_sparse, value_sparse) bind(C)
|
||||
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
|
||||
@ -2831,11 +2866,12 @@ interface
|
||||
end interface
|
||||
|
||||
interface
|
||||
integer(c_int32_t) function trexio_write_safe_$group_dset$ (trex_file, &
|
||||
offset_file, buffer_size, &
|
||||
index_sparse, index_size, &
|
||||
value_sparse, value_size) bind(C)
|
||||
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
|
||||
@ -2849,10 +2885,11 @@ end interface
|
||||
|
||||
#+begin_src f90 :tangle read_dset_sparse_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_read_$group_dset$ (trex_file, &
|
||||
offset_file, buffer_size, &
|
||||
index_sparse, value_sparse) bind(C)
|
||||
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
|
||||
@ -2862,11 +2899,12 @@ interface
|
||||
end interface
|
||||
|
||||
interface
|
||||
integer(c_int32_t) function trexio_read_safe_$group_dset$ (trex_file, &
|
||||
offset_file, buffer_size, &
|
||||
index_sparse, index_size, &
|
||||
value_sparse, value_size) bind(C)
|
||||
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
|
||||
@ -2880,19 +2918,21 @@ end interface
|
||||
|
||||
#+begin_src f90 :tangle read_dset_sparse_size_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_read_$group_dset$_size (trex_file, &
|
||||
size_max) bind(C)
|
||||
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
|
||||
integer(c_int64_t), intent(out) :: size_max
|
||||
end function trexio_read_$group_dset$_size
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle has_dset_sparse_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_has_$group_dset$ (trex_file) bind(C)
|
||||
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
|
||||
@ -3389,8 +3429,9 @@ trexio_has_$group_dset$ (trexio_t* const file)
|
||||
|
||||
#+begin_src f90 :tangle write_dset_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_write_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
|
||||
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
|
||||
@ -3400,8 +3441,9 @@ end interface
|
||||
|
||||
#+begin_src f90 :tangle read_dset_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_read_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
|
||||
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
|
||||
@ -3411,23 +3453,24 @@ end interface
|
||||
|
||||
#+begin_src f90 :tangle has_dset_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_has_$group_dset$ (trex_file) bind(C)
|
||||
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
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle helper_read_dset_str_front_fortran.fh_90
|
||||
integer function trexio_read_$group_dset$ (trex_file, dset, max_str_len)
|
||||
integer(trexio_exit_code) function trexio_read_$group_dset$ (trex_file, dset, max_str_len)
|
||||
implicit none
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
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(8) :: $group_dset_dim$
|
||||
integer :: rc
|
||||
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
|
||||
@ -3448,15 +3491,15 @@ end interface
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle helper_write_dset_str_front_fortran.fh_90
|
||||
integer function trexio_write_$group_dset$ (trex_file, dset, max_str_len)
|
||||
integer(trexio_exit_code) function trexio_write_$group_dset$ (trex_file, dset, max_str_len)
|
||||
implicit none
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
character(len=*), intent(in) :: dset(*)
|
||||
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(8) :: $group_dset_dim$
|
||||
integer :: rc
|
||||
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
|
||||
@ -3705,10 +3748,11 @@ trexio_has_$group_str$ (trexio_t* const file)
|
||||
|
||||
#+begin_src f90 :tangle write_attr_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_write_$group_str$_c (trex_file, str, max_str_len) &
|
||||
bind(C, name="trexio_write_$group_str$")
|
||||
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
|
||||
integer(c_int64_t), intent(in), value :: trex_file
|
||||
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
|
||||
@ -3717,30 +3761,32 @@ end interface
|
||||
|
||||
#+begin_src f90 :tangle read_attr_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_read_$group_str$_c (trex_file, str, max_str_len) &
|
||||
bind(C, name="trexio_read_$group_str$")
|
||||
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
|
||||
integer(c_int64_t), intent(in), value :: trex_file
|
||||
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
|
||||
integer(c_int32_t), intent(in), value :: max_str_len
|
||||
end function trexio_read_$group_str$_c
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle has_attr_str_front_fortran.f90
|
||||
interface
|
||||
integer(c_int32_t) function trexio_has_$group_str$ (trex_file) bind(C)
|
||||
integer(trexio_exit_code) function trexio_has_$group_str$ (trex_file) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(c_int64_t), intent(in), value :: trex_file
|
||||
import
|
||||
integer(trexio_t), intent(in), value :: trex_file
|
||||
end function trexio_has_$group_str$
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle helper_read_attr_str_front_fortran.fh_90
|
||||
integer function trexio_read_$group_str$ (trex_file, str, max_str_len)
|
||||
integer(trexio_exit_code) function trexio_read_$group_str$ (trex_file, str, max_str_len)
|
||||
implicit none
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
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)
|
||||
@ -3749,12 +3795,12 @@ end interface
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle helper_write_attr_str_front_fortran.fh_90
|
||||
integer function trexio_write_$group_str$ (trex_file, str, max_str_len)
|
||||
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(8), intent(in), value :: trex_file
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
character(len=*), intent(in) :: str
|
||||
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
|
||||
|
||||
@ -3857,18 +3903,18 @@ def has_$group_str$(trexio_file) -> bool:
|
||||
|
||||
#+begin_src f90 :tangle helper_fortran.f90
|
||||
contains
|
||||
integer(8) function trexio_open (filename, mode, backend, rc_open)
|
||||
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_backend), intent(in), value :: backend
|
||||
integer(trexio_exit_code), intent(out) :: rc_open
|
||||
character(len=len_trim(filename)+1) :: filename_c
|
||||
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, backend, rc_open)
|
||||
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
|
||||
@ -3885,7 +3931,7 @@ contains
|
||||
Note, that Fortran interface calls the main ~TREXIO~ API, which is written in C.
|
||||
|
||||
#+begin_src f90 :tangle helper_fortran.f90
|
||||
integer function trexio_inquire (filename)
|
||||
integer(trexio_exit_code) function trexio_inquire (filename)
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
character(len=*), intent(in) :: filename
|
||||
@ -3906,11 +3952,11 @@ contains
|
||||
use, intrinsic :: iso_c_binding, only : c_null_char
|
||||
implicit none
|
||||
|
||||
integer(8), intent(in), value :: max_num_str ! number of elements in strign array
|
||||
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(8) :: i
|
||||
integer(c_int64_t) :: i
|
||||
|
||||
str_res = ''
|
||||
do i = 1, max_num_str
|
||||
@ -3927,13 +3973,13 @@ contains
|
||||
subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array)
|
||||
implicit none
|
||||
|
||||
integer(8), 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, intent(in) :: str_flat(*)
|
||||
character(len=*), intent(inout) :: str_array(*)
|
||||
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(8) :: len_flat, i, j, k, ind
|
||||
integer(c_int64_t) :: i, j, k, ind, len_flat
|
||||
|
||||
len_flat = (max_len_str+1)*max_num_str + 1
|
||||
|
||||
|
||||
7
trex.org
7
trex.org
@ -384,7 +384,7 @@ exponent =
|
||||
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,
|
||||
@ -401,8 +401,9 @@ prim_factor =
|
||||
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 spherical harmonics, the AOs are ordered as
|
||||
$0, +1, -1, +2, -2, \dots, +m, -m$ and in the case of polynomials we
|
||||
In the case of real spherical harmonics, the AOs are ordered as
|
||||
$0, +1, -1, +2, -2, \dots, +m, -m$ (see [[https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics][Wikipedia]]).
|
||||
In the case of polynomials we
|
||||
impose the canonical (or alphabetical) ordering), i.e
|
||||
|
||||
\begin{eqnarray}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user