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Add safe and Fortran APIs for determinants

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This commit is contained in:
q-posev 2022-04-12 16:34:42 +02:00
parent 1dc0f0f089
commit c4177465bc
2 changed files with 82 additions and 7 deletions
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4
src/templates_front/build.sh
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@ -38,12 +38,14 @@ echo "" >> trexio_f.f90
# c front end
cat populated/pop_*.c >> trexio.c
cat populated/pop_*.h >> trexio.h
# add determinant part
cat hrw_determinant_front.h >> trexio.h
cat *_determinant_front.c >> trexio.c
# fortran front end
cat populated/pop_*.f90 >> trexio_f.f90
# add determinant part
cat *_determinant_front_fortran.f90 >> trexio_f.f90
# add helper functions
cat helper_fortran.f90 >> trexio_f.f90
cat populated/pop_*.fh_90 >> trexio_f.f90

85
src/templates_front/templator_front.org
View File

@ -4124,17 +4124,15 @@ def delete_$group$(trexio_file) -> None:
*** C source code
**** Function declarations
#+begin_src c :tangle hrw_determinant_front.h :exports none
trexio_exit_code trexio_has_determinant_list(trexio_t* const file);
trexio_exit_code trexio_has_determinant_coefficient(trexio_t* const file);
trexio_exit_code trexio_read_determinant_list(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int64_t* const dset);
trexio_exit_code trexio_read_safe_determinant_list(trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int64_t* const dset_out, const int64_t dim_out);
trexio_exit_code trexio_write_determinant_list(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset);
trexio_exit_code trexio_write_safe_determinant_list(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in);
#+end_src
**** Source code for default functions
#+begin_src c :tangle read_determinant_front.c
trexio_exit_code
trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int64_t* const dset)
@ -4195,6 +4193,11 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
}
trexio_exit_code
trexio_read_safe_determinant_list (trexio_t* const file, const int64_t offset_file, int64_t* const buffer_size, int64_t* const dset_out, const int64_t dim_out)
{
return trexio_read_determinant_list(file, offset_file, buffer_size, dset_out);
}
#+end_src
#+begin_src c :tangle write_determinant_front.c
@ -4269,6 +4272,11 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
return TREXIO_SUCCESS;
}
trexio_exit_code
trexio_write_safe_determinant_list (trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int64_t* dset_in, const int64_t dim_in)
{
return trexio_write_determinant_list(file, offset_file, buffer_size, dset_in);
}
#+end_src
#+begin_src c :tangle has_determinant_front.c
@ -4331,12 +4339,77 @@ trexio_has_determinant_coefficient (trexio_t* const file)
}
#+end_src
*** TODO Fortran templates for front end
*** Fortran interface
The ~Fortran~ templates that provide an access to the ~C~ API calls from Fortran.
These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value.
#+begin_src f90 :tangle write_determinant_front_fortran.f90
interface
integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, &
offset_file, buffer_size, list) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(in), value :: buffer_size
integer(c_int64_t), intent(in) :: list(*)
end function trexio_write_determinant_list
end interface
interface
integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, &
offset_file, buffer_size, &
list, list_size) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(in), value :: buffer_size
integer(c_int64_t), intent(in) :: list(*)
integer(c_int64_t), intent(in), value :: list_size
end function trexio_write_safe_determinant_list
end interface
#+end_src
#+begin_src f90 :tangle read_determinant_front_fortran.f90
interface
integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, &
offset_file, buffer_size, list) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(inout) :: buffer_size
integer(c_int64_t), intent(out) :: list(*)
end function trexio_read_determinant_list
end interface
interface
integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, &
offset_file, buffer_size, &
list, list_size) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
integer(c_int64_t), intent(in), value :: offset_file
integer(c_int64_t), intent(inout) :: buffer_size
integer(c_int64_t), intent(out) :: list(*)
integer(c_int64_t), intent(in), value :: list_size
end function trexio_read_safe_determinant_list
end interface
#+end_src
#+begin_src f90 :tangle has_determinant_front_fortran.f90
interface
integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C)
use, intrinsic :: iso_c_binding
import
integer(c_int64_t), intent(in), value :: trex_file
end function trexio_has_determinant_list
end interface
#+end_src
*** TODO Python templates for front end
* TODO General helper functions