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Added Fortran interfaces

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This commit is contained in:
Anthony Scemama 2021-06-23 23:44:20 +02:00
parent efd32bcfe8
commit 2627368c54
2 changed files with 196 additions and 13 deletions
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125
org/qmckl_ao.org
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@ -1033,7 +1033,130 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
}
#+end_src
** TODO Fortran interfaces
** Fortran interfaces
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_set_ao_basis_type (context, t) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char) , intent(in) , value :: t
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, 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 :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, 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 :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, idx) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: idx(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context,shell_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) :: shell_num(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_ang_mom(context,shell_ang_mom) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int32_t) , intent(in) :: shell_ang_mom(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_num(context,shell_prim_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) :: shell_prim_num(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_index(context,shell_prim_index) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: shell_prim_index(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_factor(context,shell_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: shell_factor(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_exponent(context,exponent) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: exponent(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_coefficient(context,coefficient) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: coefficient(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_prim_factor(context,prim_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: prim_factor(*)
end function
end interface
#+end_src
** Test :noexport:

60
org/qmckl_nucleus.org
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@ -331,6 +331,40 @@ qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char tra
qmckl_exit_code qmckl_set_nucleus_rescale_factor (qmckl_context context, const double rescale_factor_kappa);
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_set_nucleus_num(context, 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 :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_nucleus_charge(context, charge) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: charge(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_nucleus_coord(context, transp, coord) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char) , intent(in) , value :: transp
real (c_double) , intent(in) :: coord(*)
end function
end interface
#+end_src
#+NAME:pre2
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -601,6 +635,19 @@ qmckl_exit_code qmckl_get_nucleus_nn_distance(qmckl_context context, double* dis
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_nucleus_nn_distance(context, distance) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: distance(*)
end function
end interface
#+end_src
*** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -942,6 +989,19 @@ qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energ
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_nucleus_repulsion(context, energy) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: energy
end function
end interface
#+end_src
*** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none