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Added missing Fortran interfaces

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This commit is contained in:
Anthony Scemama 2021-06-27 15:48:46 +02:00
parent f005f587e7
commit 04ed140e85
2 changed files with 52 additions and 0 deletions
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14
org/qmckl_ao.org
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@ -1848,6 +1848,20 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl (context, shell_vgl) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: shell_vgl(*)
end function
end interface
#+end_src
*** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none

38
org/qmckl_electron.org
View File

@ -608,6 +608,30 @@ qmckl_set_electron_rescale_factor_en(qmckl_context context,
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: alpha
integer (c_int64_t) , intent(in) , value :: beta
end function
end interface
interface
integer(c_int32_t) function qmckl_set_electron_walk_num(context, walk_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
end function
end interface
#+end_src
The following function sets the electron coordinates of all the
@ -697,6 +721,20 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
}
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transp
double precision , intent(in) :: coord(*)
end function
end interface
#+end_src
** Test
#+begin_src python :results output :exports none