Added Fortran interfaces

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

@@ -102,10 +102,10 @@ typedef struct qmckl_nucleus_struct {
    Some values are initialized by default, and are not concerned by
    this mechanism.
 
-   #+begin_src c :comments org :tangle (eval h_private_func) 
+   #+begin_src c :comments org :tangle (eval h_private_func)
 qmckl_exit_code qmckl_init_nucleus(qmckl_context context);
    #+end_src
-   
+
    #+begin_src c :comments org :tangle (eval c)
 qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
 
@@ -124,11 +124,11 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
   return QMCKL_SUCCESS;
 }
    #+end_src
-   
 
-   
+
+
 ** Access functions
-   
+
    #+begin_src c :comments org :tangle (eval h_func) :exports none
 qmckl_exit_code qmckl_get_nucleus_num    (const qmckl_context context, int64_t* const num);
 qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
@@ -244,11 +244,11 @@ qmckl_get_nucleus_rescale_factor (const qmckl_context context,
 
 qmckl_exit_code
 qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord) {
-  
+
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return QMCKL_INVALID_CONTEXT;
   }
-  
+
   if (transp != 'N' && transp != 'T') {
     return qmckl_failwith( context,
                            QMCKL_INVALID_ARG_2,
@@ -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) {
@@ -415,7 +449,7 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
   <<post2>>
 }
     #+end_src
-    
+
     The following function sets the rescale parameter for the nuclear distances.
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
@@ -488,7 +522,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
 const int64_t   nucl_num      = chbrclf_nucl_num;
 const double*   nucl_charge   = chbrclf_charge;
 const double*   nucl_coord    = &(chbrclf_nucl_coord[0][0]);
-const double    nucl_rescale_factor_kappa = 2.0; 
+const double    nucl_rescale_factor_kappa = 2.0;
 
 /* --- */
 
@@ -561,7 +595,7 @@ for (size_t i=0 ; i<nucl_num ; ++i) {
  }
 assert(qmckl_nucleus_provided(context));
     #+end_src
-    
+
 * Computation
 
   The computed data is stored in the context so that it can be reused
@@ -573,7 +607,7 @@ assert(qmckl_nucleus_provided(context));
   current date is stored.
 
 ** Nucleus-nucleus distances
-   
+
 *** Get
 
     #+begin_src c :comments org :tangle (eval h_func) :noweb yes
@@ -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
@@ -917,7 +964,7 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled (
    \]
 
 *** Get
-    
+
     #+begin_src c :comments org :tangle (eval h_func) :noweb yes
 qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energy);
     #+end_src
@@ -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