From 85e12619165c9338313db13cbe6a5c8643633502 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 13 Dec 2024 03:10:10 +0100
Subject: [PATCH] pragmas

---
 org/qmckl_jastrow_champ.org | 28 +++++++++++++++++++++++++---
 1 file changed, 25 insertions(+), 3 deletions(-)

diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
index 43a497a..5574cac 100644
--- a/org/qmckl_jastrow_champ.org
+++ b/org/qmckl_jastrow_champ.org
@@ -2445,14 +2445,18 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc (
   {
 #endif
     qmckl_exit_code rc = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
     #pragma omp for
+#endif
     for (int64_t k=0 ; k<walk_num ; ++k)
     {
       rc |= qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num,
                                     &(coord[k*elec_num]), sze, &(coord[k*elec_num]), sze,
                                     &(ee_distance_rescaled[k*elec_num2]), elec_num, rescale_factor_ee);
     }
+#ifdef HAVE_OPENMP
     #pragma omp critical
+#endif
     result |= rc;
 #ifdef HAVE_OPENMP
   }
@@ -2802,10 +2806,14 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc (
   const int64_t elec_num2= elec_num*elec_num*4;
 
   qmckl_exit_code result = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
   #pragma omp parallel
+#endif
   {
     qmckl_exit_code rc = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
     #pragma omp for
+#endif
     for (int64_t k=0 ; k<walk_num ; ++k)
     {
       rc |= qmckl_distance_rescaled_gl(context, 'T', 'T', elec_num, elec_num,
@@ -2814,7 +2822,9 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc (
                                        &(ee_distance_rescaled_gl[k*elec_num2]), elec_num,
                                        rescale_factor_ee);
     }
+#ifdef HAVE_OPENMP
     #pragma omp critical
+#endif
     result |= rc;
   }
   return result;
@@ -4824,10 +4834,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
   const int64_t sze = elec_num*walk_num;
 
   qmckl_exit_code result = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
   #pragma omp parallel
+#endif
   {
     qmckl_exit_code rc = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
     #pragma omp for
+#endif
     for (int64_t k=0 ; k<walk_num ; ++k)
     {
       for (int64_t a=0 ; a<nucl_num ; ++a) {
@@ -4839,7 +4853,9 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
                                       rescale_factor_en[type_nucl_vector[a]]);
       }
     }
+#ifdef HAVE_OPENMP
     #pragma omp critical
+#endif
     result |= rc;
   }
   return result;
@@ -5269,10 +5285,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc (
   const int64_t sze = elec_num*walk_num;
 
   qmckl_exit_code result = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
   #pragma omp parallel
+#endif
   {
     qmckl_exit_code rc = QMCKL_SUCCESS;
+#ifdef HAVE_OPENMP
     #pragma omp for
+#endif
     for (int64_t k=0 ; k<walk_num ; ++k)
     {
       for (int64_t a=0 ; a<nucl_num ; ++a) {
@@ -5284,7 +5304,9 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc (
                                          rescale_factor_en[type_nucl_vector[a]]);
       }
     }
+#ifdef HAVE_OPENMP
     #pragma omp critical
+#endif
     result |= rc;
   }
   return result;
@@ -7588,7 +7610,9 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
     assert (elec_dist_gl2 != NULL);
     assert (elec_dist_gl3 != NULL);
 
+#ifdef HAVE_OPENMP
     #pragma omp parallel for
+#endif
     for (int64_t nw = 0; nw < walk_num; ++nw) {
         double rij_inv[elec_num];
         for (int64_t j = 0; j < elec_num; ++j) {
@@ -7873,8 +7897,6 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
                                        &(temp_coord[0][0][0]),
                                        walk_num*3*elec_num);
         assert(rc == QMCKL_SUCCESS);
-        rc = qmckl_context_touch(context);
-        assert(rc == QMCKL_SUCCESS);
 
         // Call the provided function
         rc = qmckl_get_jastrow_champ_een_distance_rescaled_e(context,
@@ -7895,7 +7917,7 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
       }
       for (int64_t nw=0 ; nw<walk_num ; nw++) {
         temp_coord[nw][i][k] = elec_coord[nw][i][k];
-      }
+       }
     }
   }