Merge branch 'master' of github.com:TREX-CoE/qmckl

org/qmckl_ao.org

@@ -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:
 

org/qmckl_nucleus.org

@@ -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