Merge branch 'master' of github.com:TREX-CoE/qmckl

TREX-CoE · Feb 7, 2024 · e20be73 · e20be73
2 parents 023c9cd + 3a73e57
commit e20be73
Showing 1 changed file with 6 additions and 4 deletions.
diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
@@ -5759,8 +5759,6 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
 {
   <<ao_value_constants>>
 
-    memset(ao_value, 0, ao_num*point_num*sizeof(double));
-
 #ifdef HAVE_OPENMP
 #pragma omp parallel if (point_num > 16)
 #endif
@@ -5800,6 +5798,9 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
 #pragma omp for
 #endif
     for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
+
+      memset(&ao_value[ipoint*ao_num], 0, ao_num*sizeof(double));
+
       const double e_coord[3]  __attribute__((aligned(64))) =
         { coord[ipoint],
           coord[ipoint + point_num],
@@ -6537,8 +6538,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
 {
   <<ao_value_constants>>
 
-    memset(ao_vgl, 0, 5*ao_num*point_num*sizeof(double));
-
 #ifdef HAVE_OPENMP
 #pragma omp parallel if (point_num > 16)
 #endif
@@ -6590,6 +6589,9 @@ qmckl_compute_ao_vgl_hpc_gaussian (
 #pragma omp for
 #endif
     for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
+
+      memset(&ao_vgl[ipoint*ao_num*5], 0, 5*ao_num*sizeof(double));
+
       const double e_coord[3]  __attribute__((aligned(64))) =
         { coord[ipoint],
           coord[ipoint + point_num],