From 2f0ca9f674d93d2b64507935788a5e23a85671cb Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 14 Feb 2024 11:26:10 +0100
Subject: [PATCH] Improved Jastrow

---
 org/qmckl_jastrow_champ.org | 22 +++++++++++++---------
 1 file changed, 13 insertions(+), 9 deletions(-)

diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
index c375175..44b4a2b 100644
--- a/org/qmckl_jastrow_champ.org
+++ b/org/qmckl_jastrow_champ.org
@@ -6177,19 +6177,22 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
   const size_t e2 = elec_num*elec_num;
 
 #ifdef HAVE_OPENMP
-#pragma omp parallel for
+#pragma omp parallel
+#endif
+  {
+    double* restrict een_rescaled_e_ij = calloc(len_een_ij,sizeof(double));
+
+    for (size_t kk = 0; kk < elec_pairs ; ++kk) {
+      een_rescaled_e_ij[kk]= 1.0;
+    }
+
+#ifdef HAVE_OPENMP
+#pragma omp for
 #endif
   for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
 
     memset(&een_rescaled_e[nw*(cord_num+1)*elec_num*elec_num],0,(cord_num+1)*elec_num*elec_num*sizeof(double));
 
-    double* restrict een_rescaled_e_ij = malloc(len_een_ij*sizeof(double));
-
-    memset(&(een_rescaled_e_ij[0]),0,len_een_ij*sizeof(double));
-    for (size_t kk = 0; kk < elec_pairs ; ++kk) {
-      een_rescaled_e_ij[kk]= 1.0;
-    }
-
     size_t kk = 0;
     for (size_t i = 0; i < (size_t) elec_num; ++i) {
       double* restrict ee1 = &een_rescaled_e_ij[kk + elec_pairs];
@@ -6257,8 +6260,9 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
       }
     }
 
-    free(een_rescaled_e_ij);
   }
+  free(een_rescaled_e_ij);
+  } // OpenMP
 
   return QMCKL_SUCCESS;
 }