diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index e908769..62c72f1 100644 --- 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, { <> + 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 ( { <> + memset(ao_vgl, 0, 5*ao_num*point_num*sizeof(double)); + #ifdef HAVE_OPENMP #pragma omp parallel if (point_num > 16) #endif