diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 03e46f4..258ce00 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -5759,8 +5759,6 @@ 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 @@ -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 ( { <> - 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],