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

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This commit is contained in:
Anthony Scemama 2024-02-07 14:58:05 +01:00
commit e20be734cc
1 changed files with 6 additions and 4 deletions
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@ -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],