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https://github.com/TREX-CoE/trexio.git
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Using iso_c_binding types in trexio_f.f90
This commit is contained in:
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commit
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@ -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(int32) :: TREXIO_VERSION_MAJOR = ${VERSION_MAJOR_VAL}" >> trexio_f.f90
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echo "integer(int32) :: TREXIO_VERSION_MINOR = ${VERSION_MINOR_VAL}" >> trexio_f.f90
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echo "integer(int32) :: 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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@ -80,10 +80,11 @@ typedef int32_t trexio_exit_code;
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module trexio
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_fortran_env
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implicit none
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integer, parameter :: trexio_exit_code = 4
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integer, parameter :: trexio_backend = 4
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integer, parameter :: trexio_exit_code = int32
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integer, parameter :: trexio_backend = int32
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character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line
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#+end_src
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@ -490,6 +491,7 @@ trexio_string_of_error_f (const trexio_exit_code error, char result[<<MAX_STRING
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interface
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subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_fortran_env
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import
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integer (trexio_exit_code), intent(in), value :: error
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character, intent(out) :: string(<<MAX_STRING_LENGTH()>>)
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@ -597,7 +599,8 @@ bool trexio_has_backend(back_end_t back_end) {
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interface
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logical function trexio_has_backend (back_end) bind(C)
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use, intrinsic :: iso_c_binding
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integer(4), intent(in), value :: back_end
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use, intrinsic :: iso_fortran_env
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integer(int32), 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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@ -966,8 +969,9 @@ 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(8) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open")
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integer(int64) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open")
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_fortran_env
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import
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character(kind=c_char), dimension(*) :: filename
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character, intent(in), value :: mode
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@ -1046,7 +1050,8 @@ trexio_exit_code trexio_set_one_based(trexio_t* file)
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interface
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integer function trexio_set_one_based(trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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#+end_src
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@ -1149,7 +1154,8 @@ trexio_close (trexio_t* file)
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interface
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integer function trexio_close (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), intent(in), value :: trex_file
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end function trexio_close
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end interface
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#+end_src
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@ -1272,7 +1278,7 @@ def _inquire(file_name: str) -> bool:
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each variable can be found below:
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| Template variable | Description | Example |
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|--------------------------------+-----------------------------------------------------+-----------------------|
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|--------------------------------+-----------------------------------------------------+-------------------------------|
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| ~$group$~ | Name of the group | ~nucleus~ |
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| ~$group_num$~ | Name of the numerical attribute (scalar) | ~nucleus_num~ |
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| ~$group_str$~ | Name of the string attribute (scalar) | ~nucleus_point_group~ |
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@ -1286,10 +1292,10 @@ def _inquire(file_name: str) -> bool:
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| ~$group_dset_format_printf$~ | Output type of the dataset in TEXT [fprintf] | ~%24.16e~ |
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| ~$group_dset_dtype_default$~ | Default datatype of the dataset [C] | ~double/int32_t~ |
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| ~$group_dset_dtype_single$~ | Single precision datatype of the dataset [C] | ~float/int32_t~ |
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| ~$group_dset_dtype_double$~ | Double precision datatype of the dataset [C] | ~double/int64_t~ |
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| ~$group_dset_f_dtype_default$~ | Default datatype of the dataset [Fortran] | ~real(8)/integer(4)~ |
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| ~$group_dset_f_dtype_single$~ | Single precision datatype of the dataset [Fortran] | ~real(4)/integer(4)~ |
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| ~$group_dset_f_dtype_double$~ | Double precision datatype of the dataset [Fortran] | ~real(8)/integer(8)~ |
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| ~$group_dset_dtype_double$~ | real(real64) datatype of the dataset [C] | ~double/int64_t~ |
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| ~$group_dset_f_dtype_default$~ | Default datatype of the dataset [Fortran] | ~real(real64)/integer(int32)~ |
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| ~$group_dset_f_dtype_single$~ | Single precision datatype of the dataset [Fortran] | ~real(real32)/integer(int32)~ |
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| ~$group_dset_f_dtype_double$~ | real(real64) datatype of the dataset [Fortran] | ~real(real64)/integer(int64)~ |
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| ~$group_dset_f_dims$~ | Dimensions in Fortran | ~(:,:)~ |
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| ~$group_dset_py_dtype$~ | Standard datatype of the dataset [Python] | ~float/int~ |
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| ~$default_prec$~ | Default precision for read/write without suffix [C] | ~64/32~ |
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@ -1315,7 +1321,7 @@ def _inquire(file_name: str) -> bool:
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For each of the aforementioned objects, TREXIO provides *has*,
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*read* and *write* functionality. TREXIO supports I/O with single
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or double precision for integer and floating point numbers.
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or real(real64) for integer and floating point numbers.
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*Note:* single integer attributes that contain ~num~ in their name (e.g. ~nucleus_num~) are
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considered dimensioning variables and cannot be negative or 0. An attempt to write negative or 0
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@ -1344,7 +1350,7 @@ def _inquire(file_name: str) -> bool:
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handle. Second parameter is the variable to be written/read
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to/from the ~TREXIO~ file (except for ~trexio_has_~ functions).
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Suffixes ~_32~ and ~_64~ correspond to API calls dealing with
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single and double precision, respectively. The basic
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single and real(real64), respectively. The basic
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(non-suffixed) API call on dimensioning variables deals with single
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precision (see Table above).
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@ -1360,7 +1366,7 @@ trexio_exit_code trexio_read_$group_num$_64(trexio_t* const file, $group_num_dty
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trexio_exit_code trexio_write_$group_num$_64(trexio_t* const file, const $group_num_dtype_double$ num);
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#+end_src
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**** Source code for double precision functions
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**** Source code for real(real64) functions
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#+begin_src c :tangle read_attr_num_64_front.c
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trexio_exit_code
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@ -1548,7 +1554,8 @@ trexio_has_$group_num$ (trexio_t* const file)
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interface
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integer function trexio_write_$group_num$_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1558,7 +1565,8 @@ end interface
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interface
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integer function trexio_read_$group_num$_64 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1568,7 +1576,8 @@ end interface
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interface
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integer function trexio_write_$group_num$_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1578,7 +1587,8 @@ end interface
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interface
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integer function trexio_read_$group_num$_32 (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1588,7 +1598,8 @@ end interface
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interface
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integer function trexio_write_$group_num$ (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1598,7 +1609,8 @@ end interface
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interface
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integer function trexio_read_$group_num$ (trex_file, num) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -1608,7 +1620,8 @@ end interface
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interface
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integer function trexio_has_$group_num$ (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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#+end_src
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@ -1706,16 +1719,16 @@ def has_$group_num$(trexio_file) -> bool:
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| ~trexio_write_safe_$group_dset$~ | Write a bounded dataset | Double |
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| ~trexio_read_$group_dset$_32~ | Read a dataset in single precision | Single |
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| ~trexio_write_$group_dset$_32~ | Write a dataset in single precision | Single |
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| ~trexio_read_$group_dset$_64~ | Read a dataset in double precision | Double |
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| ~trexio_write_$group_dset$_64~ | Write a dataset in double precision | Double |
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| ~trexio_read_$group_dset$_64~ | Read a dataset in real(real64) | Double |
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| ~trexio_write_$group_dset$_64~ | Write a dataset in real(real64) | Double |
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*** C templates for front end
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The C templates that correspond to each of the abovementioned functions can be found below.
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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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Suffixes ~_32~ and ~_64~ correspond to API calls dealing with single and real(real64), respectively.
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The basic (non-suffixed) API call on datasets deals with real(real64) (see Table above).
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**** Function declarations
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@ -1735,7 +1748,7 @@ trexio_exit_code trexio_read_safe_$group_dset$_64(trexio_t* const file, $group_d
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trexio_exit_code trexio_write_safe_$group_dset$_64(trexio_t* const file, const $group_dset_dtype_double$* dset_in, const int64_t dim_in);
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#+end_src
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**** Source code for double precision functions
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**** Source code for real(real64) functions
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#+begin_src c :tangle read_dset_data_64_front.c
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trexio_exit_code
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@ -2211,7 +2224,8 @@ trexio_has_$group_dset$ (trexio_t* const file)
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interface
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integer function trexio_write_$group_dset$_64 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2221,7 +2235,8 @@ end interface
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interface
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integer function trexio_read_$group_dset$_64 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2231,7 +2246,8 @@ end interface
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interface
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integer function trexio_write_$group_dset$_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2241,7 +2257,8 @@ end interface
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interface
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integer function trexio_read_$group_dset$_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2251,7 +2268,8 @@ end interface
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interface
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integer function trexio_write_$group_dset$ (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2261,7 +2279,8 @@ end interface
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interface
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integer function trexio_read_$group_dset$ (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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end interface
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@ -2271,7 +2290,8 @@ end interface
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interface
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integer function trexio_has_$group_dset$ (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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use, intrinsic :: iso_fortran_env
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integer(int64), 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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#+end_src
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@ -2353,7 +2373,7 @@ def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None):
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If None, the function will read all necessary array dimensions from the file.
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dtype (Optional): type
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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.
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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 real(real64).
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doReshape (Optional): bool
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Flag to determine whether the output NumPy array has be reshaped or not. Be default, reshaping is performed
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@ -2822,11 +2842,12 @@ interface
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offset_file, buffer_size, &
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index_sparse, value_sparse) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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integer(8), intent(in), value :: offset_file
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integer(8), intent(in), value :: buffer_size
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integer(4), intent(in) :: index_sparse(*)
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double precision, intent(in) :: value_sparse(*)
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use, intrinsic :: iso_fortran_env
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integer(int64), intent(in), value :: trex_file
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integer(int64), intent(in), value :: offset_file
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integer(int64), intent(in), value :: buffer_size
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integer(int32), intent(in) :: index_sparse(*)
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real (real64), intent(in) :: value_sparse(*)
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end function trexio_write_$group_dset$
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end interface
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@ -2836,13 +2857,14 @@ interface
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index_sparse, index_size, &
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value_sparse, value_size) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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integer(8), intent(in), value :: offset_file
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integer(8), intent(in), value :: buffer_size
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integer(4), intent(in) :: index_sparse(*)
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integer(8), intent(in), value :: index_size
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double precision, intent(in) :: value_sparse(*)
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integer(8), intent(in), value :: value_size
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use, intrinsic :: iso_fortran_env
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integer(int64), intent(in), value :: trex_file
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integer(int64), intent(in), value :: offset_file
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integer(int64), intent(in), value :: buffer_size
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||||
integer(int32), intent(in) :: index_sparse(*)
|
||||
integer(int64), intent(in), value :: index_size
|
||||
real (real64), intent(in) :: value_sparse(*)
|
||||
integer(int64), intent(in), value :: value_size
|
||||
end function trexio_write_safe_$group_dset$
|
||||
end interface
|
||||
#+end_src
|
||||
@ -2853,11 +2875,12 @@ interface
|
||||
offset_file, buffer_size, &
|
||||
index_sparse, value_sparse) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(8), intent(in), value :: offset_file
|
||||
integer(8), intent(inout) :: buffer_size
|
||||
integer(4), intent(out) :: index_sparse(*)
|
||||
double precision, intent(out) :: value_sparse(*)
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
integer(int64), intent(in), value :: offset_file
|
||||
integer(int64), intent(inout) :: buffer_size
|
||||
integer(int32), intent(out) :: index_sparse(*)
|
||||
real (real64), intent(out) :: value_sparse(*)
|
||||
end function trexio_read_$group_dset$
|
||||
end interface
|
||||
|
||||
@ -2867,13 +2890,14 @@ interface
|
||||
index_sparse, index_size, &
|
||||
value_sparse, value_size) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(8), intent(in), value :: offset_file
|
||||
integer(8), intent(inout) :: buffer_size
|
||||
integer(4), intent(out) :: index_sparse(*)
|
||||
integer(8), intent(in), value :: index_size
|
||||
double precision, intent(out) :: value_sparse(*)
|
||||
integer(8), intent(in), value :: value_size
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
integer(int64), intent(in), value :: offset_file
|
||||
integer(int64), intent(inout) :: buffer_size
|
||||
integer(int32), intent(out) :: index_sparse(*)
|
||||
integer(int64), intent(in), value :: index_size
|
||||
real (real64), intent(out) :: value_sparse(*)
|
||||
integer(int64), intent(in), value :: value_size
|
||||
end function trexio_read_safe_$group_dset$
|
||||
end interface
|
||||
#+end_src
|
||||
@ -2883,8 +2907,9 @@ interface
|
||||
integer function trexio_read_$group_dset$_size (trex_file, &
|
||||
size_max) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(8), intent(out) :: size_max
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
integer(int64), intent(out) :: size_max
|
||||
end function trexio_read_$group_dset$_size
|
||||
end interface
|
||||
#+end_src
|
||||
@ -2893,7 +2918,8 @@ end interface
|
||||
interface
|
||||
integer function trexio_has_$group_dset$ (trex_file) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
end function trexio_has_$group_dset$
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3391,9 +3417,10 @@ trexio_has_$group_dset$ (trexio_t* const file)
|
||||
interface
|
||||
integer function trexio_write_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
character, intent(in) :: dset(*)
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
end function trexio_write_$group_dset$_low
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3402,9 +3429,10 @@ end interface
|
||||
interface
|
||||
integer function trexio_read_$group_dset$_low (trex_file, dset, max_str_len) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
character, intent(out) :: dset(*)
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
end function trexio_read_$group_dset$_low
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3413,7 +3441,8 @@ end interface
|
||||
interface
|
||||
integer function trexio_has_$group_dset$ (trex_file) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
end function trexio_has_$group_dset$
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3421,12 +3450,12 @@ end interface
|
||||
#+begin_src f90 :tangle helper_read_dset_str_front_fortran.fh_90
|
||||
integer 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(int64), intent(in), value :: trex_file
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
character(len=*), intent(inout) :: dset(*)
|
||||
|
||||
character, allocatable :: str_compiled(:)
|
||||
integer(8) :: $group_dset_dim$
|
||||
integer(int64) :: $group_dset_dim$
|
||||
integer :: rc
|
||||
|
||||
rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$)
|
||||
@ -3450,12 +3479,12 @@ end interface
|
||||
#+begin_src f90 :tangle helper_write_dset_str_front_fortran.fh_90
|
||||
integer 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
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
character(len=*), intent(in) :: dset(*)
|
||||
|
||||
character(len=:), allocatable :: str_compiled
|
||||
integer(8) :: $group_dset_dim$
|
||||
integer(int64) :: $group_dset_dim$
|
||||
integer :: rc
|
||||
|
||||
rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$)
|
||||
@ -3708,9 +3737,10 @@ interface
|
||||
integer 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(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
character, intent(in) :: str(*)
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
end function trexio_write_$group_str$_c
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3720,9 +3750,10 @@ interface
|
||||
integer 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(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
character, intent(out) :: str(*)
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
end function trexio_read_$group_str$_c
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3731,7 +3762,8 @@ end interface
|
||||
interface
|
||||
integer function trexio_has_$group_str$ (trex_file) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
integer(8), intent(in), value :: trex_file
|
||||
use, intrinsic :: iso_fortran_env
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
end function trexio_has_$group_str$
|
||||
end interface
|
||||
#+end_src
|
||||
@ -3739,8 +3771,8 @@ end interface
|
||||
#+begin_src f90 :tangle helper_read_attr_str_front_fortran.fh_90
|
||||
integer 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(int64), intent(in), value :: trex_file
|
||||
integer(int32), 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)
|
||||
@ -3751,9 +3783,10 @@ end interface
|
||||
#+begin_src f90 :tangle helper_write_attr_str_front_fortran.fh_90
|
||||
integer function trexio_write_$group_str$ (trex_file, str, max_str_len)
|
||||
use, intrinsic :: iso_c_binding, only : c_null_char
|
||||
use, intrinsic :: iso_fortran_env
|
||||
implicit none
|
||||
integer(8), intent(in), value :: trex_file
|
||||
integer(4), intent(in), value :: max_str_len
|
||||
integer(int64), intent(in), value :: trex_file
|
||||
integer(int32), intent(in), value :: max_str_len
|
||||
character(len=*), intent(in) :: str
|
||||
|
||||
character(len=len_trim(str)+1) :: str_c
|
||||
@ -3857,8 +3890,9 @@ 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(int64) function trexio_open (filename, mode, backend, rc_open)
|
||||
use, intrinsic :: iso_c_binding, only : c_null_char
|
||||
use, intrinsic :: iso_fortran_env
|
||||
implicit none
|
||||
character(len=*), intent(in) :: filename
|
||||
character, intent(in), value :: mode
|
||||
@ -3904,9 +3938,10 @@ contains
|
||||
#+begin_src f90 :tangle helper_fortran.f90
|
||||
subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res)
|
||||
use, intrinsic :: iso_c_binding, only : c_null_char
|
||||
use, intrinsic :: iso_fortran_env
|
||||
implicit none
|
||||
|
||||
integer(8), intent(in), value :: max_num_str ! number of elements in strign array
|
||||
integer(int64), 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
|
||||
@ -3927,14 +3962,14 @@ 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(int64), 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(*)
|
||||
|
||||
character(len=max_len_str) :: tmp_str
|
||||
integer :: i, j, k, ind, offset
|
||||
integer(8) :: len_flat
|
||||
integer(int64) :: len_flat
|
||||
|
||||
len_flat = (max_len_str+1)*max_num_str + 1
|
||||
|
||||
|
||||
@ -494,9 +494,9 @@ def get_dtype_dict (dtype: str, target: str, rank = None, int_len_printf = None)
|
||||
'default_prec' : '64',
|
||||
f'group_{target}_dtype' : 'double',
|
||||
f'group_{target}_h5_dtype' : 'native_double',
|
||||
f'group_{target}_f_dtype_default' : 'real(8)',
|
||||
f'group_{target}_f_dtype_double' : 'real(8)',
|
||||
f'group_{target}_f_dtype_single' : 'real(4)',
|
||||
f'group_{target}_f_dtype_default' : 'real(real64)',
|
||||
f'group_{target}_f_dtype_double' : 'real(real64)',
|
||||
f'group_{target}_f_dtype_single' : 'real(real32)',
|
||||
f'group_{target}_dtype_default' : 'double',
|
||||
f'group_{target}_dtype_double' : 'double',
|
||||
f'group_{target}_dtype_single' : 'float',
|
||||
@ -509,9 +509,9 @@ def get_dtype_dict (dtype: str, target: str, rank = None, int_len_printf = None)
|
||||
'default_prec' : '32',
|
||||
f'group_{target}_dtype' : 'int64_t',
|
||||
f'group_{target}_h5_dtype' : 'native_int64',
|
||||
f'group_{target}_f_dtype_default' : 'integer(4)',
|
||||
f'group_{target}_f_dtype_double' : 'integer(8)',
|
||||
f'group_{target}_f_dtype_single' : 'integer(4)',
|
||||
f'group_{target}_f_dtype_default' : 'integer(int32)',
|
||||
f'group_{target}_f_dtype_double' : 'integer(int64)',
|
||||
f'group_{target}_f_dtype_single' : 'integer(int32)',
|
||||
f'group_{target}_dtype_default' : 'int32_t',
|
||||
f'group_{target}_dtype_double' : 'int64_t',
|
||||
f'group_{target}_dtype_single' : 'int32_t',
|
||||
|
||||
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