From 5093b2c35c5192a7f2b6ae1e87098782b9cf90e8 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 11 Apr 2023 16:20:56 +0200
Subject: [PATCH] HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e

---
 org/qmckl_blas.org          |   6 +-
 org/qmckl_jastrow_champ.org | 478 +++++++++++++++++++++++++-----------
 2 files changed, 333 insertions(+), 151 deletions(-)

diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org
index b0a70fc..4add69e 100644
--- a/org/qmckl_blas.org
+++ b/org/qmckl_blas.org
@@ -543,6 +543,7 @@ double qmckl_mat (qmckl_matrix m, int64_t i, int64_t j) // m[j][i]
 double qmckl_ten3(qmckl_tensor t, int64_t i, int64_t j, int64_t k); // t[k][j][i]
 double qmckl_ten4(qmckl_tensor t, int64_t i, int64_t j, int64_t k, int64_t l);
 double qmckl_ten5(qmckl_tensor t, int64_t i, int64_t j, int64_t k, int64_t l, int64_t m);
+double qmckl_ten6(qmckl_tensor t, int64_t i, int64_t j, int64_t k, int64_t l, int64_t m, int64_t n);
 ...
     #+end_src
 
@@ -553,6 +554,7 @@ double qmckl_ten5(qmckl_tensor t, int64_t i, int64_t j, int64_t k, int64_t l, in
 #define qmckl_ten3(t, i, j, k) t.data[(i) + t.size[0]*((j) + t.size[1]*(k))]
 #define qmckl_ten4(t, i, j, k, l) t.data[(i) + t.size[0]*((j) + t.size[1]*((k) + t.size[2]*(l)))]
 #define qmckl_ten5(t, i, j, k, l, m) t.data[(i) + t.size[0]*((j) + t.size[1]*((k) + t.size[2]*((l) + t.size[3]*(m))))]
+#define qmckl_ten6(t, i, j, k, l, m, n) t.data[(i) + t.size[0]*((j) + t.size[1]*((k) + t.size[2]*((l) + t.size[3]*((m) + t.size[4]*(n)))))]
     #+end_src
 
     For example:
@@ -640,9 +642,7 @@ qmckl_double_of_vector(const qmckl_context context,
   assert (target != NULL);
   assert (size_max > (int64_t) 0);
   assert (size_max >= vector.size);
-  for (int64_t i=0 ; i<vector.size ; ++i) {
-    target[i] = vector.data[i];
-  }
+  memcpy(target, vector.data, vector.size*sizeof(double));
   return QMCKL_SUCCESS;
 
 }
diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
index 0bc2bc8..cdcca97 100644
--- a/org/qmckl_jastrow_champ.org
+++ b/org/qmckl_jastrow_champ.org
@@ -147,50 +147,50 @@ int main() {
 
   Computed data:
 
-    | Variable                            | Type                                                            | In/Out                                                                                                  |                                              |
-    |-------------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+----------------------------------------------|
-    | ~dim_c_vector~                      | ~int64_t~                                                       | Number of unique C coefficients                                                                         |                                              |
-    | ~dim_c_vector_date~                 | ~uint64_t~                                                      | Number of unique C coefficients                                                                         |                                              |
-    | ~asymp_jasa~                        | ~double[type_nucl_num]~                                         | Asymptotic component                                                                                    |                                              |
-    | ~asymp_jasa_date~                   | ~uint64_t~                                                      | Ladt modification of the asymptotic component                                                           |                                              |
-    | ~asymp_jasb~                        | ~double[2]~                                                     | Asymptotic component (up- or down-spin)                                                                 |                                              |
-    | ~asymp_jasb_date~                   | ~uint64_t~                                                      | Ladt modification of the asymptotic component                                                           |                                              |
-    | ~c_vector_full~                     | ~double[dim_c_vector][nucl_num]~                                | vector of non-zero coefficients                                                                         |                                              |
-    | ~c_vector_full_date~                | ~uint64_t~                                                      | Keep track of changes here                                                                              |                                              |
-    | ~lkpm_combined_index~               | ~int64_t[4][dim_c_vector]~                                      | Transform l,k,p, and m into consecutive indices                                                         |                                              |
-    | ~lkpm_combined_index_date~          | ~uint64_t~                                                      | Transform l,k,p, and m into consecutive indices                                                         |                                              |
-    | ~tmp_c~                             | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~    | vector of non-zero coefficients                                                                         |                                              |
-    | ~dtmp_c~                            | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients                                                                         |                                              |
-    | ~ee_distance_rescaled~              | ~double[walk_num][num][num]~                                    | Electron-electron rescaled distances                                                                    |                                              |
-    | ~ee_distance_rescaled_date~         | ~uint64_t~                                                      | Last modification date of the electron-electron distances                                               |                                              |
-    | ~ee_distance_rescaled_deriv_e~      | ~double[walk_num][4][num][num]~                                 | Electron-electron rescaled distances derivatives                                                        |                                              |
-    | ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~                                                      | Last modification date of the electron-electron distance derivatives                                    |                                              |
-    | ~en_distance_rescaled~              | ~double[walk_num][nucl_num][num]~                               | Electron-nucleus distances                                                                              |                                              |
-    | ~en_distance_rescaled_date~         | ~uint64_t~                                                      | Last modification date of the electron-electron distances                                               |                                              |
-    | ~en_distance_rescaled_deriv_e~      | ~double[walk_num][4][nucl_num][num]~                            | Electron-electron rescaled distances derivatives                                                        |                                              |
-    | ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~                                                      | Last modification date of the electron-electron distance derivatives                                    |                                              |
-    | ~een_rescaled_n~                    | ~double[walk_num][cord_num+1][nucl_num][elec_num]~              | The electron-electron rescaled distances raised to the powers defined by cord                           |                                              |
-    | ~een_rescaled_n_date~               | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |                                              |
-    | ~een_rescaled_e_deriv_e~            | ~double[walk_num][cord_num+1][elec_num][4][elec_num]~           | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |                                              |
-    | ~een_rescaled_e_deriv_e_date~       | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |                                              |
-    | ~een_rescaled_n_deriv_e~            | ~double[walk_num][cord_num+1][nucl_num][4][elec_num]~           | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |                                              |
-    | ~een_rescaled_n_deriv_e_date~       | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |                                              |
-    | ~factor_ee~                         | ~double[walk_num]~                                              | Jastrow factor: electron-electron part                                                                  |                                              |
-    | ~factor_ee_date~                    | ~uint64_t~                                                      | Jastrow factor: electron-electron part                                                                  |                                              |
-    | ~factor_en~                         | ~double[walk_num]~                                              | Jastrow factor: electron-nucleus  part                                                                  |                                              |
-    | ~factor_en_date~                    | ~uint64_t~                                                      | Jastrow factor: electron-nucleus  part                                                                  |                                              |
-    | ~factor_een~                        | ~double[walk_num]~                                              | Jastrow factor: electron-electron-nucleus  part                                                         |                                              |
-    | ~factor_een_date~                   | ~uint64_t~                                                      | Jastrow factor: electron-electron-nucleus  part                                                         |                                              |
-    | ~factor_ee_deriv_e~                 | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |                                              |
-    | ~factor_ee_deriv_e_date~            | ~uint64_t~                                                      | Keep track of the date for the derivative                                                               |                                              |
-    | ~factor_en_deriv_e~                 | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |                                              |
-    | ~factor_en_deriv_e_date~            | ~uint64_t~                                                      | Keep track of the date for the en derivative                                                            |                                              |
-    | ~factor_een_deriv_e~                | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |                                              |
-    | ~factor_een_deriv_e_date~           | ~uint64_t~                                                      | Keep track of the date for the een derivative                                                           |                                              |
-    | ~value~                             | ~double[walk_num]~                                              | out                                                                                                     | Value of the Jastrow factor                  |
-    | ~value_date~                        | ~uint64_t~                                                      | out                                                                                                     | Keep track of the date                       |
-    | ~gl~                                | ~double[walk_num][4][elec_num]~                                 | out                                                                                                     | Gradient and Laplacian of the Jastrow factor |
-    | ~value_date~                        | ~uint64_t~                                                      | out                                                                                                     | Keep track of the date                       |
+    | Variable                            | Type                                                            | In/Out                                                                                                  |
+    |-------------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
+    | ~dim_c_vector~                      | ~int64_t~                                                       | Number of unique C coefficients                                                                         |
+    | ~dim_c_vector_date~                 | ~uint64_t~                                                      | Number of unique C coefficients                                                                         |
+    | ~asymp_jasa~                        | ~double[type_nucl_num]~                                         | Asymptotic component                                                                                    |
+    | ~asymp_jasa_date~                   | ~uint64_t~                                                      | Ladt modification of the asymptotic component                                                           |
+    | ~asymp_jasb~                        | ~double[2]~                                                     | Asymptotic component (up- or down-spin)                                                                 |
+    | ~asymp_jasb_date~                   | ~uint64_t~                                                      | Ladt modification of the asymptotic component                                                           |
+    | ~c_vector_full~                     | ~double[dim_c_vector][nucl_num]~                                | vector of non-zero coefficients                                                                         |
+    | ~c_vector_full_date~                | ~uint64_t~                                                      | Keep track of changes here                                                                              |
+    | ~lkpm_combined_index~               | ~int64_t[4][dim_c_vector]~                                      | Transform l,k,p, and m into consecutive indices                                                         |
+    | ~lkpm_combined_index_date~          | ~uint64_t~                                                      | Transform l,k,p, and m into consecutive indices                                                         |
+    | ~tmp_c~                             | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~    | vector of non-zero coefficients                                                                         |
+    | ~dtmp_c~                            | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients                                                                         |
+    | ~ee_distance_rescaled~              | ~double[walk_num][num][num]~                                    | Electron-electron rescaled distances                                                                    |
+    | ~ee_distance_rescaled_date~         | ~uint64_t~                                                      | Last modification date of the electron-electron distances                                               |
+    | ~ee_distance_rescaled_deriv_e~      | ~double[walk_num][4][num][num]~                                 | Electron-electron rescaled distances derivatives                                                        |
+    | ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~                                                      | Last modification date of the electron-electron distance derivatives                                    |
+    | ~en_distance_rescaled~              | ~double[walk_num][nucl_num][num]~                               | Electron-nucleus distances                                                                              |
+    | ~en_distance_rescaled_date~         | ~uint64_t~                                                      | Last modification date of the electron-electron distances                                               |
+    | ~en_distance_rescaled_deriv_e~      | ~double[walk_num][4][nucl_num][num]~                            | Electron-electron rescaled distances derivatives                                                        |
+    | ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~                                                      | Last modification date of the electron-electron distance derivatives                                    |
+    | ~een_rescaled_n~                    | ~double[walk_num][cord_num+1][nucl_num][elec_num]~              | The electron-electron rescaled distances raised to the powers defined by cord                           |
+    | ~een_rescaled_n_date~               | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |
+    | ~een_rescaled_e_deriv_e~            | ~double[walk_num][cord_num+1][elec_num][4][elec_num]~           | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
+    | ~een_rescaled_e_deriv_e_date~       | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |
+    | ~een_rescaled_n_deriv_e~            | ~double[walk_num][cord_num+1][nucl_num][4][elec_num]~           | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
+    | ~een_rescaled_n_deriv_e_date~       | ~uint64_t~                                                      | Keep track of the date of creation                                                                      |
+    | ~factor_ee~                         | ~double[walk_num]~                                              | Jastrow factor: electron-electron part                                                                  |
+    | ~factor_ee_date~                    | ~uint64_t~                                                      | Jastrow factor: electron-electron part                                                                  |
+    | ~factor_en~                         | ~double[walk_num]~                                              | Jastrow factor: electron-nucleus  part                                                                  |
+    | ~factor_en_date~                    | ~uint64_t~                                                      | Jastrow factor: electron-nucleus  part                                                                  |
+    | ~factor_een~                        | ~double[walk_num]~                                              | Jastrow factor: electron-electron-nucleus  part                                                         |
+    | ~factor_een_date~                   | ~uint64_t~                                                      | Jastrow factor: electron-electron-nucleus  part                                                         |
+    | ~factor_ee_deriv_e~                 | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |
+    | ~factor_ee_deriv_e_date~            | ~uint64_t~                                                      | Keep track of the date for the derivative                                                               |
+    | ~factor_en_deriv_e~                 | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |
+    | ~factor_en_deriv_e_date~            | ~uint64_t~                                                      | Keep track of the date for the en derivative                                                            |
+    | ~factor_een_deriv_e~                | ~double[walk_num][4][elec_num]~                                 | Derivative of the Jastrow factor: electron-electron-nucleus  part                                       |
+    | ~factor_een_deriv_e_date~           | ~uint64_t~                                                      | Keep track of the date for the een derivative                                                           |
+    | ~value~                             | ~double[walk_num]~                                              | Value of the Jastrow factor                                                                             |
+    | ~value_date~                        | ~uint64_t~                                                      | Keep track of the date                                                                                  |
+    | ~gl~                                | ~double[walk_num][4][elec_num]~                                 | Gradient and Laplacian of the Jastrow factor                                                            |
+    | ~value_date~                        | ~uint64_t~                                                      | Keep track of the date                                                                                  |
 
    #+NAME: jastrow_data
    #+BEGIN_SRC python :results none :exports none
@@ -9372,7 +9372,7 @@ end function qmckl_compute_jastrow_champ_factor_een_deriv_e_naive_f
 
 
      #+begin_src f90 :comments org :tangle (eval f) :noweb yes
-integer function qmckl_compute_jastrow_champ_factor_een_deriv_e_f( &
+integer function qmckl_compute_jastrow_champ_factor_een_deriv_e_doc_f( &
      context, walk_num, elec_num, nucl_num, &
      cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
      tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)&
@@ -9389,7 +9389,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_deriv_e_f( &
   double precision      , intent(in)  :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num)
   double precision      , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
 
-  integer*8 :: i, a, j, l, k, p, m, n, nw, ii
+  integer*8 :: i, a, j, l, k, m, n, nw, ii
   double precision :: accu, accu2, cn
 
   info = QMCKL_SUCCESS
@@ -9422,121 +9422,294 @@ integer function qmckl_compute_jastrow_champ_factor_een_deriv_e_f( &
   factor_een_deriv_e = 0.0d0
 
   do nw =1, walk_num
-  do n = 1, dim_c_vector
-    l = lkpm_combined_index(n, 1)
-    k = lkpm_combined_index(n, 2)
-    p = lkpm_combined_index(n, 3)
-    m = lkpm_combined_index(n, 4)
+     do n = 1, dim_c_vector
+        l = lkpm_combined_index(n, 1)
+        k = lkpm_combined_index(n, 2)
+        m = lkpm_combined_index(n, 4)
 
-    do a = 1, nucl_num
-      cn = c_vector_full(a, n)
-      if(cn == 0.d0) cycle
+        do a = 1, nucl_num
+           cn = c_vector_full(a, n)
+           if(cn == 0.d0) cycle
 
-      do ii = 1, 4
-        do j = 1, elec_num
-          factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) +                           (&
-                                        tmp_c(j,a,m,k,nw)       * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + &
-                                        (dtmp_c(j,ii,a,m,k,nw))   * een_rescaled_n(j,a,m+l,nw)            + &
-                                        (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m  ,nw)              + &
-                                        tmp_c(j,a,m+l,k,nw)     * een_rescaled_n_deriv_e(j,ii,a,m,nw)     &
-                                        ) * cn
+           do ii = 1, 4
+              do j = 1, elec_num
+                 factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (          &
+                      tmp_c(j,a,m,k,nw)       * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + &
+                      (dtmp_c(j,ii,a,m,k,nw))   * een_rescaled_n(j,a,m+l,nw)          + &
+                      (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m  ,nw)          + &
+                      tmp_c(j,a,m+l,k,nw)     * een_rescaled_n_deriv_e(j,ii,a,m,nw)     &
+                      ) * cn
+              end do
+           end do
+
+           cn = cn + cn
+           do j = 1, elec_num
+              factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) +  (            & 
+                   (dtmp_c(j,1,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw)  + &
+                   (dtmp_c(j,2,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw)  + &
+                   (dtmp_c(j,3,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw)  + &
+                   (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m  ,nw)  + &
+                   (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m  ,nw)  + &
+                   (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m  ,nw)    &
+                   ) * cn
+           end do
         end do
-      end do
-
-      cn = cn + cn
-      do j = 1, elec_num
-        factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) +                              (&
-                                      (dtmp_c(j,1,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw)  + &
-                                      (dtmp_c(j,2,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw)  + &
-                                      (dtmp_c(j,3,a,m  ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw)  + &
-                                      (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m  ,nw)  + &
-                                      (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m  ,nw)  + &
-                                      (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m  ,nw)    &
-                                      ) * cn
-      end do
-    end do
-  end do
+     end do
   end do
 
-end function qmckl_compute_jastrow_champ_factor_een_deriv_e_f
+end function qmckl_compute_jastrow_champ_factor_een_deriv_e_doc_f
      #+end_src
 
- #   #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
+   #+CALL: generate_private_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_deriv_e_doc" )
 
-     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
-    qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_deriv_e (
-      const qmckl_context context,
-      const int64_t walk_num,
-      const int64_t elec_num,
-      const int64_t nucl_num,
-      const int64_t cord_num,
-      const int64_t dim_c_vector,
-      const double* c_vector_full,
-      const int64_t* lkpm_combined_index,
-      const double* tmp_c,
-      const double* dtmp_c,
-      const double* een_rescaled_n,
-      const double* een_rescaled_n_deriv_e,
-      double* const factor_een_deriv_e );
-     #+end_src
-
-
-     #+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
+   #+RESULTS:
+   #+begin_src c :tangle (eval h_private_func) :comments org
+   qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_deriv_e_doc (
+         const qmckl_context context,
+         const int64_t walk_num,
+         const int64_t elec_num,
+         const int64_t nucl_num,
+         const int64_t cord_num,
+         const int64_t dim_c_vector,
+         const double* c_vector_full,
+         const int64_t* lkpm_combined_index,
+         const double* tmp_c,
+         const double* dtmp_c,
+         const double* een_rescaled_n,
+         const double* een_rescaled_n_deriv_e,
+         double* const factor_een_deriv_e ); 
+   #+end_src
+   
+     #+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_deriv_e_doc"))
 
      #+RESULTS:
      #+begin_src f90 :tangle (eval f) :comments org :exports none
-    integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_deriv_e &
-    (context, &
-         walk_num, &
-         elec_num, &
-         nucl_num, &
-         cord_num, &
-         dim_c_vector, &
-         c_vector_full, &
-         lkpm_combined_index, &
-         tmp_c, &
-         dtmp_c, &
-         een_rescaled_n, &
-         een_rescaled_n_deriv_e, &
-         factor_een_deriv_e) &
-    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 :: cord_num
-      integer (c_int64_t) , intent(in)  , value :: dim_c_vector
-      real    (c_double ) , intent(in)          :: c_vector_full(nucl_num,dim_c_vector)
-      integer (c_int64_t) , intent(in)          :: lkpm_combined_index(dim_c_vector,4)
-      real    (c_double ) , intent(in)          :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
-      real    (c_double ) , intent(in)          :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
-      real    (c_double ) , intent(in)          :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
-      real    (c_double ) , intent(in)          :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
-      real    (c_double ) , intent(out)         :: factor_een_deriv_e(elec_num,4,walk_num)
-
-      integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_deriv_e_f
-      info = qmckl_compute_jastrow_champ_factor_een_deriv_e_f &
+     integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_deriv_e_doc &
          (context, &
-         walk_num, &
-         elec_num, &
-         nucl_num, &
-         cord_num, &
-         dim_c_vector, &
-         c_vector_full, &
-         lkpm_combined_index, &
-         tmp_c, &
-         dtmp_c, &
-         een_rescaled_n, &
-         een_rescaled_n_deriv_e, &
-         factor_een_deriv_e)
+          walk_num, &
+          elec_num, &
+          nucl_num, &
+          cord_num, &
+          dim_c_vector, &
+          c_vector_full, &
+          lkpm_combined_index, &
+          tmp_c, &
+          dtmp_c, &
+          een_rescaled_n, &
+          een_rescaled_n_deriv_e, &
+          factor_een_deriv_e) &
+         bind(C) result(info)
 
-    end function qmckl_compute_jastrow_champ_factor_een_deriv_e
+       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 :: cord_num
+       integer (c_int64_t) , intent(in)  , value :: dim_c_vector
+       real    (c_double ) , intent(in)          :: c_vector_full(nucl_num,dim_c_vector)
+       integer (c_int64_t) , intent(in)          :: lkpm_combined_index(dim_c_vector,4)
+       real    (c_double ) , intent(in)          :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
+       real    (c_double ) , intent(in)          :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num)
+       real    (c_double ) , intent(in)          :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
+       real    (c_double ) , intent(in)          :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
+       real    (c_double ) , intent(out)         :: factor_een_deriv_e(elec_num,4,walk_num)
+
+       integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_deriv_e_doc_f
+       info = qmckl_compute_jastrow_champ_factor_een_deriv_e_doc_f &
+              (context, &
+          walk_num, &
+          elec_num, &
+          nucl_num, &
+          cord_num, &
+          dim_c_vector, &
+          c_vector_full, &
+          lkpm_combined_index, &
+          tmp_c, &
+          dtmp_c, &
+          een_rescaled_n, &
+          een_rescaled_n_deriv_e, &
+          factor_een_deriv_e)
+
+     end function qmckl_compute_jastrow_champ_factor_een_deriv_e_doc
      #+end_src
 
+   #+CALL: generate_private_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_deriv_e" )
+
+   #+RESULTS:
+   #+begin_src c :tangle (eval h_private_func) :comments org
+   qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_deriv_e (
+         const qmckl_context context,
+         const int64_t walk_num,
+         const int64_t elec_num,
+         const int64_t nucl_num,
+         const int64_t cord_num,
+         const int64_t dim_c_vector,
+         const double* c_vector_full,
+         const int64_t* lkpm_combined_index,
+         const double* tmp_c,
+         const double* dtmp_c,
+         const double* een_rescaled_n,
+         const double* een_rescaled_n_deriv_e,
+         double* const factor_een_deriv_e ); 
+   #+end_src
+   
+   #+begin_src c :tangle (eval c) :comments org
+qmckl_exit_code
+qmckl_compute_jastrow_champ_factor_een_deriv_e(const qmckl_context context,
+                                               const int64_t walk_num,
+                                               const int64_t elec_num,
+                                               const int64_t nucl_num,
+                                               const int64_t cord_num,
+                                               const int64_t dim_c_vector,
+                                               const double *c_vector_full,
+                                               const int64_t *lkpm_combined_index,
+                                               const double *tmp_c,
+                                               const double *dtmp_c,
+                                               const double *een_rescaled_n,
+                                               const double *een_rescaled_n_deriv_e,
+                                               double *factor_een_deriv_e)
+{
+#ifdef HAVE_HPC
+  return qmckl_compute_jastrow_champ_factor_een_deriv_e_hpc(context, walk_num, elec_num, nucl_num,
+                                                            cord_num, dim_c_vector, c_vector_full,
+                                                            lkpm_combined_index, tmp_c, dtmp_c,
+                                                            een_rescaled_n, een_rescaled_n_deriv_e,
+                                                            factor_een_deriv_e);
+#else
+  return qmckl_compute_jastrow_champ_factor_een_deriv_e_doc(context, walk_num, elec_num, nucl_num,
+                                                            cord_num, dim_c_vector, c_vector_full,
+                                                            lkpm_combined_index, tmp_c, dtmp_c,
+                                                            een_rescaled_n, een_rescaled_n_deriv_e,
+                                                            factor_een_deriv_e);
+#endif
+}
+#+end_src
+***** HPC implementation                                           :noexport:
+   #+CALL: generate_private_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_deriv_e_hpc" )
+
+   #+RESULTS:
+   #+begin_src c :tangle (eval h_private_func) :comments org
+qmckl_exit_code
+qmckl_compute_jastrow_champ_factor_een_deriv_e_hpc (
+         const qmckl_context context,
+         const int64_t walk_num,
+         const int64_t elec_num,
+         const int64_t nucl_num,
+         const int64_t cord_num,
+         const int64_t dim_c_vector,
+         const double* c_vector_full,
+         const int64_t* lkpm_combined_index,
+         const double* tmp_c,
+         const double* dtmp_c,
+         const double* een_rescaled_n,
+         const double* een_rescaled_n_deriv_e,
+         double* const factor_een_deriv_e ); 
+   #+end_src
+
+   #+begin_src c :tangle (eval c) :comments org
+qmckl_exit_code
+qmckl_compute_jastrow_champ_factor_een_deriv_e_hpc(const qmckl_context context,
+                                                   const int64_t walk_num,
+                                                   const int64_t elec_num,
+                                                   const int64_t nucl_num,
+                                                   const int64_t cord_num,
+                                                   const int64_t dim_c_vector,
+                                                   const double *c_vector_full,
+                                                   const int64_t *lkpm_combined_index,
+                                                   const double *tmp_c,
+                                                   const double *dtmp_c,
+                                                   const double *een_rescaled_n,
+                                                   const double *een_rescaled_n_deriv_e,
+                                                   double *factor_een_deriv_e)
+{
+
+  int64_t info = QMCKL_SUCCESS;
+  qmckl_exit_code rc = QMCKL_SUCCESS;
+
+  if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
+  if (walk_num <= 0) return QMCKL_INVALID_ARG_2;
+  if (elec_num <= 0) return QMCKL_INVALID_ARG_3;
+  if (nucl_num <= 0) return QMCKL_INVALID_ARG_4;
+  if (cord_num < 0) return QMCKL_INVALID_ARG_5;
+
+  qmckl_matrix c_vector_full_ = qmckl_matrix_alloc(context, nucl_num, dim_c_vector);
+  rc = qmckl_matrix_of_double(context, c_vector_full, nucl_num*dim_c_vector, &c_vector_full_);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  const int64_t size_tmp_c[5] = {elec_num, nucl_num, cord_num+1, cord_num, walk_num};
+  qmckl_tensor tmp_c_ = qmckl_tensor_alloc(context, 5, &(size_tmp_c[0]));
+  rc = qmckl_tensor_of_double(context, tmp_c, (elec_num*nucl_num*(cord_num+1)*cord_num*walk_num), &tmp_c_);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  const int64_t size_dtmp_c[6] = {elec_num, 4, nucl_num, cord_num+1, cord_num, walk_num};
+  qmckl_tensor dtmp_c_ = qmckl_tensor_alloc(context, 6, &(size_dtmp_c[0]));
+  rc = qmckl_tensor_of_double(context, dtmp_c, (elec_num*4*nucl_num*(cord_num+1)*cord_num*walk_num), &dtmp_c_);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  const int64_t size_een_rescaled_n[4] = {elec_num, nucl_num, cord_num, walk_num};
+  qmckl_tensor een_rescaled_n_ = qmckl_tensor_alloc(context, 4, &(size_een_rescaled_n[0]));
+  rc = qmckl_tensor_of_double(context, een_rescaled_n, (elec_num*nucl_num*cord_num*walk_num), &een_rescaled_n_);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  const int64_t size_een_rescaled_n_deriv_e[5] = {elec_num, 4, nucl_num, cord_num, walk_num};
+  qmckl_tensor een_rescaled_n_deriv_e_ = qmckl_tensor_alloc(context, 5, &(size_een_rescaled_n_deriv_e[0]));
+  rc = qmckl_tensor_of_double(context, een_rescaled_n_deriv_e, (elec_num*4*nucl_num*cord_num*walk_num), &een_rescaled_n_deriv_e_);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  const int64_t size_factor_een_deriv_e[3] = {elec_num, 4, walk_num};
+  qmckl_tensor factor_een_deriv_e_ = qmckl_tensor_alloc(context, 3, &(size_factor_een_deriv_e[0]));
+  factor_een_deriv_e_ = qmckl_tensor_set(factor_een_deriv_e_,0.);
+
+
+#ifdef HAVE_OPENMP
+#pragma omp parallel for 
+#endif
+  for (int64_t nw = 0; nw < walk_num; ++nw) {
+    for (int64_t n = 0; n < dim_c_vector; ++n) {
+      int64_t l = lkpm_combined_index[n];
+      int64_t k = lkpm_combined_index[n+  dim_c_vector];
+      int64_t m = lkpm_combined_index[n+3*dim_c_vector];
+
+      for (int64_t a = 0; a < nucl_num; a++) {
+        double cn = qmckl_mat(c_vector_full_, a, n);
+        if (cn == 0.0) continue;
+
+        for (int64_t ii = 0; ii < 4; ++ii) {
+          for (int64_t j = 0; j < elec_num; ++j) {
+            qmckl_ten3(factor_een_deriv_e_,j,ii,nw) += cn *
+              (qmckl_ten5(tmp_c_,j,a,m,k,nw)       * qmckl_ten5(een_rescaled_n_deriv_e_,j,ii,a,m+l,nw) + 
+               qmckl_ten6(dtmp_c_,j,ii,a,m  ,k,nw) * qmckl_ten4(een_rescaled_n_,j,a,m+l,nw)            + 
+               qmckl_ten6(dtmp_c_,j,ii,a,m+l,k,nw) * qmckl_ten4(een_rescaled_n_,j,a,m  ,nw)            + 
+               qmckl_ten5(tmp_c_,j,a,m+l,k,nw)     * qmckl_ten5(een_rescaled_n_deriv_e_,j,ii,a,m,nw));
+          }
+        }
+
+        cn += cn;
+
+        for (int64_t j = 0; j < elec_num; j++) {
+          qmckl_ten3(factor_een_deriv_e_,j,3,nw) += cn *
+            (qmckl_ten6(dtmp_c_,j,0,a,m  ,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,0,a,m+l,nw)  + 
+             qmckl_ten6(dtmp_c_,j,1,a,m  ,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,1,a,m+l,nw)  + 
+             qmckl_ten6(dtmp_c_,j,2,a,m  ,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,2,a,m+l,nw)  + 
+             qmckl_ten6(dtmp_c_,j,0,a,m+l,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,0,a,m  ,nw)  + 
+             qmckl_ten6(dtmp_c_,j,1,a,m+l,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,1,a,m  ,nw)  + 
+             qmckl_ten6(dtmp_c_,j,2,a,m+l,k,nw) * qmckl_ten5(een_rescaled_n_deriv_e_,j,2,a,m  ,nw));
+        }
+      }
+    }
+  }
+  info = qmckl_double_of_tensor(context, factor_een_deriv_e_, factor_een_deriv_e, (4*elec_num*walk_num));
+  qmckl_matrix_free(context, &c_vector_full_);
+  qmckl_tensor_free(context, &tmp_c_);
+  qmckl_tensor_free(context, &dtmp_c_);
+  qmckl_tensor_free(context, &een_rescaled_n_);
+  qmckl_tensor_free(context, &een_rescaled_n_deriv_e_);
+  return info;
+}
+   #+end_src
 **** Test
      #+begin_src python :results output :exports none :noweb yes
 import numpy as np
@@ -9558,7 +9731,6 @@ print(een_rescaled_e_deriv_e_t.shape)
 for n in range(0, dim_c_vector):
   l = lkpm_of_cindex[0,n]
   k = lkpm_of_cindex[1,n]
-  p = lkpm_of_cindex[2,n]
   m = lkpm_of_cindex[3,n]
 
   for a in range(0, nucl_num):
@@ -9596,7 +9768,17 @@ assert(qmckl_jastrow_champ_provided(context));
 double factor_een_deriv_e[4][walk_num][elec_num];
 rc = qmckl_get_jastrow_champ_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0][0]),4*walk_num*elec_num);
 
-assert(fabs(factor_een_deriv_e[0][0][0] + 0.0005481671107226865) < 1e-12);
+printf("%20.15e\n", factor_een_deriv_e[0][0][0]); 
+assert(fabs(factor_een_deriv_e[0][0][0] - (-5.481671107220383e-04)) < 1e-12);
+
+printf("%20.15e\n", factor_een_deriv_e[1][0][1]); 
+assert(fabs(factor_een_deriv_e[1][0][1] - (-5.402107832095666e-02)) < 1e-12);
+
+printf("%20.15e\n", factor_een_deriv_e[2][0][2]); 
+assert(fabs(factor_een_deriv_e[2][0][2] - (-1.648945927082279e-01)) < 1e-12);
+
+printf("%20.15e\n", factor_een_deriv_e[3][0][3]); 
+assert(fabs(factor_een_deriv_e[3][0][3] - (-1.269746119491287e+00)) < 1e-12);
       #+end_src
 
 ** Total Jastrow