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Fix AO bug in HPC

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This commit is contained in:
Anthony Scemama 2023-08-24 10:14:37 +02:00
parent 803f914fb3
commit bbf596bb4c
1 changed files with 5 additions and 0 deletions
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org/qmckl_ao.org
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@ -5628,6 +5628,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
e_coord(1) = coord(ipoint,1) e_coord(1) = coord(ipoint,1)
e_coord(2) = coord(ipoint,2) e_coord(2) = coord(ipoint,2)
e_coord(3) = coord(ipoint,3) e_coord(3) = coord(ipoint,3)
ao_value(:,ipoint) = 0.d0
do inucl=1,nucl_num do inucl=1,nucl_num
n_coord(1) = nucl_coord(inucl,1) n_coord(1) = nucl_coord(inucl,1)
n_coord(2) = nucl_coord(inucl,2) n_coord(2) = nucl_coord(inucl,2)
@ -5751,6 +5752,8 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
{ {
<<ao_value_constants>> <<ao_value_constants>>
memset(ao_value, 0, ao_num*point_num*sizeof(double));
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp parallel if (point_num > 16) #pragma omp parallel if (point_num > 16)
#endif #endif
@ -6543,6 +6546,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
{ {
<<ao_value_constants>> <<ao_value_constants>>
memset(ao_vgl, 0, 5*ao_num*point_num*sizeof(double));
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp parallel if (point_num > 16) #pragma omp parallel if (point_num > 16)
#endif #endif