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Merge branch 'master' of github.com:TREX-CoE/qmckl
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commit
e20be734cc
@ -5759,8 +5759,6 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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{
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{
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<<ao_value_constants>>
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<<ao_value_constants>>
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memset(ao_value, 0, ao_num*point_num*sizeof(double));
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#ifdef HAVE_OPENMP
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#ifdef HAVE_OPENMP
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#pragma omp parallel if (point_num > 16)
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#pragma omp parallel if (point_num > 16)
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#endif
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#endif
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@ -5800,6 +5798,9 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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#pragma omp for
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#pragma omp for
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#endif
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#endif
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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memset(&ao_value[ipoint*ao_num], 0, ao_num*sizeof(double));
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const double e_coord[3] __attribute__((aligned(64))) =
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const double e_coord[3] __attribute__((aligned(64))) =
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{ coord[ipoint],
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{ coord[ipoint],
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coord[ipoint + point_num],
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coord[ipoint + point_num],
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@ -6537,8 +6538,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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{
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{
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<<ao_value_constants>>
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<<ao_value_constants>>
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memset(ao_vgl, 0, 5*ao_num*point_num*sizeof(double));
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#ifdef HAVE_OPENMP
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#ifdef HAVE_OPENMP
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#pragma omp parallel if (point_num > 16)
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#pragma omp parallel if (point_num > 16)
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#endif
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#endif
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@ -6590,6 +6589,9 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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#pragma omp for
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#pragma omp for
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#endif
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#endif
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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memset(&ao_vgl[ipoint*ao_num*5], 0, 5*ao_num*sizeof(double));
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const double e_coord[3] __attribute__((aligned(64))) =
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const double e_coord[3] __attribute__((aligned(64))) =
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{ coord[ipoint],
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{ coord[ipoint],
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coord[ipoint + point_num],
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coord[ipoint + point_num],
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