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Fix interface return type and remove unused dummy argument #145

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May 13, 2024
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Fix interface return type and remove unused dummy argument #145

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20 changes: 13 additions & 7 deletions src/templates_front/templator_front.org
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Original file line number Diff line number Diff line change
Expand Up @@ -4521,7 +4521,7 @@ end interface
if (rc /= TREXIO_SUCCESS) then
trexio_write_$group_dset$ = rc
else
call trexio_strarray2str(dset, $group_dset_dim$, max_str_len, str_compiled)
call trexio_strarray2str(dset, $group_dset_dim$, str_compiled)
trexio_write_$group_dset$ = trexio_write_$group_dset$_low(trex_file, str_compiled, max_str_len)
endif

Expand Down Expand Up @@ -6332,9 +6332,9 @@ trexio_mark_safety (trexio_t* const file, const int32_t safety_flag)

#+begin_src f90 :tangle prefix_fortran.f90
interface
integer function trexio_info () bind(C)
integer(c_int32_t) function trexio_info_c () bind(C, name="trexio_info")
use, intrinsic :: iso_c_binding
end function trexio_info
end function trexio_info_c
end interface
#+end_src

Expand Down Expand Up @@ -6647,13 +6647,20 @@ def evaluate_nao_radial_all(nucleus_index, nucleus_coords, grid_start,

* Fortran helper/wrapper functions

#+begin_src f90 :tangle helper_fortran.f90
contains
integer function trexio_info ()
implicit none
trexio_info = trexio_info_c()
end function trexio_info
#+end_src

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.

#+begin_src f90 :tangle helper_fortran.f90
contains
integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open)
use, intrinsic :: iso_c_binding, only : c_null_char
implicit none
Expand Down Expand Up @@ -6790,12 +6797,11 @@ contains
C API. This is needed due to the fact that strings in C are terminated by ~NULL~ character ~\0~.

#+begin_src f90 :tangle helper_fortran.f90
subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res)
subroutine trexio_strarray2str(str_array, max_num_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
integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in string array
character(len=*), intent(in) :: str_array(*)
character(len=:), allocatable, intent(out) :: str_res
integer(c_int64_t) :: i
Expand Down
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