diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 3fe9afd..1bd3de0 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -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 diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 742ba56..b4b6624 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -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