mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-16 18:38:28 +02:00
Add Fortran interfaces in MOs
This commit is contained in:
parent
69009900f7
commit
b60fc16601
@ -256,6 +256,35 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
|||||||
|
|
||||||
#+end_src
|
#+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
|
** Initialization functions
|
||||||
|
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
|
Loading…
Reference in New Issue
Block a user