Fix AO bug in HPC

TREX-CoE · Aug 24, 2023 · bbf596b · bbf596b
1 parent 803f914
commit bbf596b
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org
@@ -5628,6 +5628,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
      e_coord(1) = coord(ipoint,1)
      e_coord(2) = coord(ipoint,2)
      e_coord(3) = coord(ipoint,3)
+     ao_value(:,ipoint) = 0.d0
      do inucl=1,nucl_num
         n_coord(1) = nucl_coord(inucl,1)
         n_coord(2) = nucl_coord(inucl,2)
@@ -5751,6 +5752,8 @@ 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
@@ -6543,6 +6546,8 @@ 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