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Add Fortran interfaces in MOs

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This commit is contained in:
Anthony Scemama 2022-04-20 15:55:59 +02:00
parent 69009900f7
commit b60fc16601
1 changed files with 29 additions and 0 deletions
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org/qmckl_mo.org
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@ -256,6 +256,35 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
#+end_src
*** Fortran interfaces
#+begin_src f90 :tangle (eval fh_func) :comments org
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
mo_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(out) :: mo_num
end function qmckl_get_mo_basis_mo_num
end interface
interface
integer(c_int32_t) function qmckl_get_mo_basis_coefficient(context, &
coefficient, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: coefficient(*)
integer (c_int64_t) , intent(int), value :: size_max
end function qmckl_get_mo_basis_coefficient
end interface
#+end_src
** Initialization functions
To set the basis set, all the following functions need to be