Improved Jastrow

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
-  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));
+  {
+    double* restrict een_rescaled_e_ij = calloc(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;
     }
 
+#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));
+
     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;
 }