Introduced qmckl_constants module

org/qmckl_distance.org

@@ -90,20 +90,27 @@ int main() {
     #+end_src
 
     #+begin_src f90 :tangle (eval f)
-integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
+function qmckl_distance_sq(context, transa, transb, m, n, &
      A, LDA, B, LDB, C, LDC) &
-     result(info)
+     bind(C) result(info)
-  use qmckl
+  use, intrinsic :: iso_c_binding
+
+  use qmckl_constants
   implicit none
-  integer(qmckl_context)  , intent(in)  :: context
+
-  character  , intent(in)  :: transa, transb
+  integer (qmckl_context) , intent(in)  , value :: context
-  integer*8  , intent(in)  :: m, n
+  character(c_char)   , intent(in)  , value :: transa
-  integer*8  , intent(in)  :: lda
+  character(c_char)   , intent(in)  , value :: transb
-  real*8     , intent(in)  :: A(lda,*)
+  integer (c_int64_t) , intent(in)  , value :: m
-  integer*8  , intent(in)  :: ldb
+  integer (c_int64_t) , intent(in)  , value :: n
-  real*8     , intent(in)  :: B(ldb,*)
+  real    (c_double ) , intent(in)          :: A(lda,*)
-  integer*8  , intent(in)  :: ldc
+  integer (c_int64_t) , intent(in)  , value :: lda
-  real*8     , intent(out) :: C(ldc,*)
+  real    (c_double ) , intent(in)          :: B(ldb,*)
+  integer (c_int64_t) , intent(in)  , value :: ldb
+  real    (c_double ) , intent(out)         :: C(ldc,n)
+  integer (c_int64_t) , intent(in)  , value :: ldc
+
+  integer(qmckl_exit_code) :: info
 
   integer*8 :: i,j
   real*8    :: x, y, z
@@ -216,7 +223,7 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
 
   end select
 
-end function qmckl_distance_sq_f
+end function qmckl_distance_sq
     #+end_src
 
 *** Performance
@@ -224,36 +231,6 @@ end function qmckl_distance_sq_f
     This function is more efficient when ~A~ and ~B~ are
     transposed.
 
-   #+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
-
-   #+RESULTS:
-   #+begin_src f90 :tangle (eval f) :comments org :exports none
-   integer(c_int32_t) function qmckl_distance_sq &
-       (context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
-       bind(C) result(info)
-
-     use, intrinsic :: iso_c_binding
-     implicit none
-
-     integer (c_int64_t) , intent(in)  , value :: context
-     character(c_char)   , intent(in)  , value :: transa
-     character(c_char)   , intent(in)  , value :: transb
-     integer (c_int64_t) , intent(in)  , value :: m
-     integer (c_int64_t) , intent(in)  , value :: n
-     real    (c_double ) , intent(in)          :: A(lda,*)
-     integer (c_int64_t) , intent(in)  , value :: lda
-     real    (c_double ) , intent(in)          :: B(ldb,*)
-     integer (c_int64_t) , intent(in)  , value :: ldb
-     real    (c_double ) , intent(out)         :: C(ldc,n)
-     integer (c_int64_t) , intent(in)  , value :: ldc
-
-     integer(c_int32_t), external :: qmckl_distance_sq_f
-     info = qmckl_distance_sq_f &
-            (context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
-
-   end function qmckl_distance_sq
-   #+end_src
-
    #+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
 
    #+RESULTS:

org/qmckl_jastrow_champ.org

@@ -4123,26 +4123,33 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
      | ~type_nucl_num~        | ~int64_t~                              | in     | Number of unique nuclei    |
      | ~type_nucl_vector~     | ~int64_t[nucl_num]~                    | in     | IDs of unique nuclei       |
      | ~aord_num~             | ~int64_t~                              | in     | Number of coefficients     |
-     | ~a_vector~             | ~double[aord_num+1][type_nucl_num]~    | in     | List of coefficients       |
+     | ~a_vector~             | ~double[type_nucl_num][aord_num+1]~    | in     | List of coefficients       |
      | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in     | Electron-nucleus distances |
      | ~asymp_jasa~           | ~double[type_nucl_num]~                | in     | Type of nuclei             |
      | ~factor_en~            | ~double[walk_num]~                     | out    | Electron-nucleus jastrow   |
 
      #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_jastrow_champ_factor_en_doc_f( &
+function qmckl_compute_jastrow_champ_factor_en_doc( &
      context, walk_num, elec_num, nucl_num, type_nucl_num, &
      type_nucl_vector, aord_num, a_vector, &
      en_distance_rescaled, asymp_jasa, factor_en) &
-     result(info)
+     bind(C) result(info)
+  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
-  integer(qmckl_context), intent(in)  :: context
+
-  integer*8             , intent(in)  :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
+  integer (qmckl_context), intent(in), value :: context
-  integer*8             , intent(in)  :: type_nucl_vector(nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: walk_num
-  double precision      , intent(in)  :: a_vector(aord_num + 1, type_nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: elec_num
-  double precision      , intent(in)  :: en_distance_rescaled(elec_num, nucl_num, walk_num)
+  integer (c_int64_t) , intent(in)  , value :: nucl_num
-  double precision      , intent(in)  :: asymp_jasa(type_nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-  double precision      , intent(out) :: factor_en(walk_num)
+  integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: aord_num
+  real    (c_double ) , intent(in)          :: a_vector(aord_num+1,type_nucl_num)
+  real    (c_double ) , intent(in)          :: en_distance_rescaled(elec_num,nucl_num,walk_num)
+  real    (c_double ) , intent(in)          :: asymp_jasa(type_nucl_num)
+  real    (c_double ) , intent(out)         :: factor_en(walk_num)
+  integer(qmckl_exit_code)                  :: info
 
   integer*8 :: i, a, p, nw
   double precision   :: x, power_ser
@@ -4198,56 +4205,6 @@ integer function qmckl_compute_jastrow_champ_factor_en_doc_f( &
      end do
   end do
 
-end function qmckl_compute_jastrow_champ_factor_en_doc_f
-     #+end_src
-
-    #+CALL: generate_c_interface(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
-
-    #+RESULTS:
-    #+begin_src f90 :tangle (eval f) :comments org :exports none
-   integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_en_doc &
-       (context, &
-        walk_num, &
-        elec_num, &
-        nucl_num, &
-        type_nucl_num, &
-        type_nucl_vector, &
-        aord_num, &
-        a_vector, &
-        en_distance_rescaled, &
-        asymp_jasa, &
-        factor_en) &
-       bind(C) result(info)
-
-     use, intrinsic :: iso_c_binding
-     implicit none
-
-     integer (c_int64_t) , intent(in)  , value :: context
-     integer (c_int64_t) , intent(in)  , value :: walk_num
-     integer (c_int64_t) , intent(in)  , value :: elec_num
-     integer (c_int64_t) , intent(in)  , value :: nucl_num
-     integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-     integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
-     integer (c_int64_t) , intent(in)  , value :: aord_num
-     real    (c_double ) , intent(in)          :: a_vector(type_nucl_num,aord_num+1)
-     real    (c_double ) , intent(in)          :: en_distance_rescaled(elec_num,nucl_num,walk_num)
-     real    (c_double ) , intent(in)          :: asymp_jasa(type_nucl_num)
-     real    (c_double ) , intent(out)         :: factor_en(walk_num)
-
-     integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_en_doc_f
-     info = qmckl_compute_jastrow_champ_factor_en_doc_f &
-            (context, &
-        walk_num, &
-        elec_num, &
-        nucl_num, &
-        type_nucl_num, &
-        type_nucl_vector, &
-        aord_num, &
-        a_vector, &
-        en_distance_rescaled, &
-        asymp_jasa, &
-        factor_en)
-
 end function qmckl_compute_jastrow_champ_factor_en_doc
      #+end_src
 
@@ -4412,7 +4369,7 @@ double factor_en[walk_num];
 rc = qmckl_get_jastrow_champ_factor_en(context, factor_en,walk_num);
 
 // calculate factor_en
-printf("%f %f\n", factor_en[0], 2.781375792083587);
+printf("%f %f\n", factor_en[0], 22.781375792083587);
 assert(fabs(22.781375792083587 - factor_en[0]) < 1.e-12);
 
       #+end_src
@@ -4585,26 +4542,33 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en_gl(qmckl_context context)
      | ~type_nucl_num~           | ~int64_t~                                 | in     | Number of unique nuclei               |
      | ~type_nucl_vector~        | ~int64_t[nucl_num]~                       | in     | IDs of unique nuclei                  |
      | ~aord_num~                | ~int64_t~                                 | in     | Number of coefficients                |
-     | ~a_vector~                | ~double[aord_num+1][type_nucl_num]~       | in     | List of coefficients                  |
+     | ~a_vector~                | ~double[type_nucl_num][aord_num+1]~       | in     | List of coefficients                  |
      | ~en_distance_rescaled~    | ~double[walk_num][nucl_num][elec_num]~    | in     | Electron-nucleus distances            |
-     | ~en_distance_rescaled_gl~ | ~double[walk_num][4][nucl_num][elec_num]~ | in     | Electron-nucleus distance derivatives |
+     | ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][elec_num][4]~ | in     | Electron-nucleus distance derivatives |
      | ~factor_en_gl~            | ~double[walk_num][4][elec_num]~           | out    | Electron-nucleus jastrow              |
 
      #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_jastrow_champ_factor_en_gl_doc_f( &
+function qmckl_compute_jastrow_champ_factor_en_gl_doc( &
      context, walk_num, elec_num, nucl_num, type_nucl_num, &
      type_nucl_vector, aord_num, a_vector, &
      en_distance_rescaled, en_distance_rescaled_gl, factor_en_gl) &
-     result(info)
+     bind(C) result(info)
+  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
-  integer(qmckl_context), intent(in)  :: context
+
-  integer*8             , intent(in)  :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
+  integer (qmckl_context), intent(in), value :: context
-  integer*8             , intent(in)  :: type_nucl_vector(nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: walk_num
-  double precision      , intent(in)  :: a_vector(aord_num + 1, type_nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: elec_num
-  double precision      , intent(in)  :: en_distance_rescaled(elec_num, nucl_num, walk_num)
+  integer (c_int64_t) , intent(in)  , value :: nucl_num
-  double precision      , intent(in)  :: en_distance_rescaled_gl(4, elec_num, nucl_num, walk_num)
+  integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-  double precision      , intent(out) :: factor_en_gl(elec_num,4,walk_num)
+  integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
+  integer (c_int64_t) , intent(in)  , value :: aord_num
+  real    (c_double ) , intent(in)          :: a_vector(aord_num+1,type_nucl_num)
+  real    (c_double ) , intent(in)          :: en_distance_rescaled(elec_num,nucl_num,walk_num)
+  real    (c_double ) , intent(in)          :: en_distance_rescaled_gl(4, elec_num,nucl_num,walk_num)
+  real    (c_double ) , intent(out)         :: factor_en_gl(elec_num,4,walk_num)
+  integer(qmckl_exit_code)                   :: info
 
   integer*8 :: i, a, k, nw, ii
   double precision   :: x, x1, kf
@@ -4684,7 +4648,7 @@ integer function qmckl_compute_jastrow_champ_factor_en_gl_doc_f( &
      end do
   end do
   
-end function qmckl_compute_jastrow_champ_factor_en_gl_doc_f
+end function qmckl_compute_jastrow_champ_factor_en_gl_doc
      #+end_src
 
     #+begin_src c :tangle (eval c) :comments org :exports none
@@ -4845,56 +4809,6 @@ qmckl_compute_jastrow_champ_factor_en_gl (const qmckl_context context,
 }
   #+end_src
 
-     #+CALL: generate_c_interface(table=qmckl_factor_en_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_en_gl_doc")
-
-     #+RESULTS:
-     #+begin_src f90 :tangle (eval f) :comments org :exports none
-     integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_en_gl_doc &
-         (context, &
-          walk_num, &
-          elec_num, &
-          nucl_num, &
-          type_nucl_num, &
-          type_nucl_vector, &
-          aord_num, &
-          a_vector, &
-          en_distance_rescaled, &
-          en_distance_rescaled_gl, &
-          factor_en_gl) &
-         bind(C) result(info)
-
-       use, intrinsic :: iso_c_binding
-       implicit none
-
-       integer (c_int64_t) , intent(in)  , value :: context
-       integer (c_int64_t) , intent(in)  , value :: walk_num
-       integer (c_int64_t) , intent(in)  , value :: elec_num
-       integer (c_int64_t) , intent(in)  , value :: nucl_num
-       integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-       integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
-       integer (c_int64_t) , intent(in)  , value :: aord_num
-       real    (c_double ) , intent(in)          :: a_vector(type_nucl_num,aord_num+1)
-       real    (c_double ) , intent(in)          :: en_distance_rescaled(elec_num,nucl_num,walk_num)
-       real    (c_double ) , intent(in)          :: en_distance_rescaled_gl(elec_num,nucl_num,4,walk_num)
-       real    (c_double ) , intent(out)         :: factor_en_gl(elec_num,4,walk_num)
-
-       integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_en_gl_doc_f
-       info = qmckl_compute_jastrow_champ_factor_en_gl_doc_f &
-              (context, &
-          walk_num, &
-          elec_num, &
-          nucl_num, &
-          type_nucl_num, &
-          type_nucl_vector, &
-          aord_num, &
-          a_vector, &
-          en_distance_rescaled, &
-          en_distance_rescaled_gl, &
-          factor_en_gl)
-
-     end function qmckl_compute_jastrow_champ_factor_en_gl_doc
-     #+end_src
-
 **** Test
      #+begin_src python :results output :exports none :noweb yes
 import numpy as np
@@ -5145,22 +5059,25 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
      | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out    | Electron-nucleus distances        |
 
      #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, type_nucl_num, &
+function qmckl_compute_en_distance_rescaled_doc(context, &
+     elec_num, nucl_num, type_nucl_num, &
      type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
      nucl_coord, en_distance_rescaled) &
-     result(info)
+     bind(C) result(info)
+  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
-  integer(qmckl_context), intent(in)  :: context
+  integer (qmckl_context), intent(in), value :: context
-  integer*8             , intent(in)  :: elec_num
+  integer (c_int64_t) , intent(in)  , value :: elec_num
-  integer*8             , intent(in)  :: nucl_num
+  integer (c_int64_t) , intent(in)  , value :: nucl_num
-  integer*8             , intent(in)  :: type_nucl_num
+  integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-  integer*8             , intent(in)  :: type_nucl_vector(nucl_num)
+  integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
-  double precision      , intent(in)  :: rescale_factor_en(type_nucl_num)
+  real    (c_double ) , intent(in)          :: rescale_factor_en(type_nucl_num)
-  integer*8             , intent(in)  :: walk_num
+  integer (c_int64_t) , intent(in)  , value :: walk_num
-  double precision      , intent(in)  :: elec_coord(elec_num,walk_num,3)
+  real    (c_double ) , intent(in)          :: elec_coord(elec_num,walk_num,3)
-  double precision      , intent(in)  :: nucl_coord(nucl_num,3)
+  real    (c_double ) , intent(in)          :: nucl_coord(nucl_num,3)
-  double precision      , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
+  real    (c_double ) , intent(out)         :: en_distance_rescaled(elec_num,nucl_num,walk_num)
+  integer(qmckl_exit_code)                   :: info
 
   integer*8 :: i, k
   double precision      :: coord(3)
@@ -5199,16 +5116,89 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
      end do
   end do
 
-end function qmckl_compute_en_distance_rescaled_f
+end function qmckl_compute_en_distance_rescaled_doc
+     #+end_src
+
+     #+begin_src c :tangle (eval c) :comments org :exports none
+qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
+          const qmckl_context context,
+          const int64_t elec_num,
+          const int64_t nucl_num,
+          const int64_t type_nucl_num,
+          const int64_t* type_nucl_vector,
+          const double* rescale_factor_en,
+          const int64_t walk_num,
+          const double* elec_coord,
+          const double* nucl_coord,
+          double* const en_distance_rescaled )
+{
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
+  if (elec_num <= 0) return QMCKL_INVALID_ARG_2;
+  if (nucl_num <= 0) return QMCKL_INVALID_ARG_3;
+  if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_4;
+  if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_5;
+  if (rescale_factor_en == NULL) return QMCKL_INVALID_ARG_6;
+  if (walk_num <= 0) return QMCKL_INVALID_ARG_7;
+  if (elec_coord == NULL) return QMCKL_INVALID_ARG_8;
+  if (nucl_coord == NULL) return QMCKL_INVALID_ARG_9;
+  if (en_distance_rescaled == NULL) return QMCKL_INVALID_ARG_10;
+
+  int64_t sze = elec_num*walk_num;
+  
+  qmckl_exit_code result = QMCKL_SUCCESS;
+  #pragma omp parallel
+  {
+    qmckl_exit_code rc = QMCKL_SUCCESS;
+    #pragma omp for
+    for (int64_t k=0 ; k<walk_num ; ++k)
+    {
+      for (int64_t a=0 ; a<nucl_num ; ++a) {
+        const double coord[3] = { nucl_coord[a], nucl_coord[a+nucl_num], nucl_coord[a+2*nucl_num] };
+        rc |= qmckl_distance_rescaled(context, 'T', 'N', elec_num, 1, 
+                                      &(elec_coord[k*elec_num]), sze,
+                                      coord, 3,
+                                      &(en_distance_rescaled[elec_num*(a+nucl_num*k)]), elec_num,
+                                      rescale_factor_en[type_nucl_vector[a]]);
+      }
+    }
+    #pragma omp critical
+    result |= rc;
+  }
+  return result;
+}
      #+end_src
 
      #+begin_src c :tangle (eval h_private_func) :comments org :exports none
+qmckl_exit_code qmckl_compute_en_distance_rescaled_doc (
+          const qmckl_context context,
+          const int64_t elec_num,
+          const int64_t nucl_num,
+          const int64_t type_nucl_num,
+          const int64_t* type_nucl_vector,
+          const double*  rescale_factor_en,
+          const int64_t walk_num,
+          const double* elec_coord,
+          const double* nucl_coord,
+          double* const en_distance_rescaled );
+
+qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
+          const qmckl_context context,
+          const int64_t elec_num,
+          const int64_t nucl_num,
+          const int64_t type_nucl_num,
+          const int64_t* type_nucl_vector,
+          const double* rescale_factor_en,
+          const int64_t walk_num,
+          const double* elec_coord,
+          const double* nucl_coord,
+          double* const en_distance_rescaled );
+
 qmckl_exit_code qmckl_compute_en_distance_rescaled (
           const qmckl_context context,
           const int64_t elec_num,
           const int64_t nucl_num,
           const int64_t type_nucl_num,
-          int64_t* const type_nucl_vector,
+          const int64_t* type_nucl_vector,
           const double*  rescale_factor_en,
           const int64_t walk_num,
           const double* elec_coord,
@@ -5216,51 +5206,27 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
           double* const en_distance_rescaled );
      #+end_src
 
-     #+CALL: generate_c_interface(table=qmckl_en_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
+     #+begin_src c :tangle (eval c) :comments org :exports none
-
+qmckl_exit_code qmckl_compute_en_distance_rescaled (
-     #+RESULTS:
+          const qmckl_context context,
-     #+begin_src f90 :tangle (eval f) :comments org :exports none
+          const int64_t elec_num,
-    integer(c_int32_t) function qmckl_compute_en_distance_rescaled &
+          const int64_t nucl_num,
-        (context, &
+          const int64_t type_nucl_num,
-         elec_num, &
+          const int64_t* type_nucl_vector,
-         nucl_num, &
+          const double* rescale_factor_en,
-         type_nucl_num, &
+          const int64_t walk_num,
-         type_nucl_vector, &
+          const double* elec_coord,
-         rescale_factor_en, &
+          const double* nucl_coord,
-         walk_num, &
+          double* const en_distance_rescaled )
-         elec_coord, &
+{
-         nucl_coord, &
+#ifdef HAVE_HPC
-         en_distance_rescaled) &
+  return qmckl_compute_en_distance_rescaled_hpc
-        bind(C) result(info)
+#else
-
+  return qmckl_compute_en_distance_rescaled_doc
-      use, intrinsic :: iso_c_binding
+#endif
-      implicit none
+  (context, elec_num, nucl_num, type_nucl_num, type_nucl_vector,
-
+  rescale_factor_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled );
-      integer (c_int64_t) , intent(in)  , value :: context
+}
-      integer (c_int64_t) , intent(in)  , value :: elec_num
-      integer (c_int64_t) , intent(in)  , value :: nucl_num
-      integer (c_int64_t) , intent(in)  , value :: type_nucl_num
-      integer (c_int64_t) , intent(in)          :: type_nucl_vector(nucl_num)
-      real    (c_double ) , intent(in)          :: rescale_factor_en(type_nucl_num)
-      integer (c_int64_t) , intent(in)  , value :: walk_num
-      real    (c_double ) , intent(in)          :: elec_coord(elec_num,walk_num,3)
-      real    (c_double ) , intent(in)          :: nucl_coord(elec_num,3)
-      real    (c_double ) , intent(out)         :: en_distance_rescaled(elec_num,nucl_num,walk_num)
-
-      integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_f
-      info = qmckl_compute_en_distance_rescaled_f &
-             (context, &
-         elec_num, &
-         nucl_num, &
-         type_nucl_num, &
-         type_nucl_vector, &
-         rescale_factor_en, &
-         walk_num, &
-         elec_coord, &
-         nucl_coord, &
-         en_distance_rescaled)
-
-    end function qmckl_compute_en_distance_rescaled
     #+end_src
 
 **** Test
@@ -5578,7 +5544,6 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc (
   if (nucl_coord == NULL) return QMCKL_INVALID_ARG_9;
   if (en_distance_rescaled_gl == NULL) return QMCKL_INVALID_ARG_10;
 
-  
   int64_t sze = elec_num*walk_num;
 
   qmckl_exit_code result = QMCKL_SUCCESS;

tools/build_qmckl_f.sh

@@ -76,7 +76,7 @@ cat << EOF > ${qmckl_f}
 !    
 !    
 !
-module qmckl
+module qmckl_constants
   use, intrinsic :: iso_c_binding
 EOF
 
@@ -85,6 +85,14 @@ do
     cat $i >> ${qmckl_f}
 done
 
+cat << EOF >> ${qmckl_f}
+end module qmckl_constants
+
+module qmckl
+  use, intrinsic :: iso_c_binding
+  use qmckl_constants
+EOF
+
 for i in ${HEADERS}
 do
     cat $i >> ${qmckl_f}