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Fix AO bug in HPC
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@ -5628,6 +5628,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
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e_coord(1) = coord(ipoint,1)
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e_coord(2) = coord(ipoint,2)
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e_coord(3) = coord(ipoint,3)
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ao_value(:,ipoint) = 0.d0
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do inucl=1,nucl_num
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n_coord(1) = nucl_coord(inucl,1)
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n_coord(2) = nucl_coord(inucl,2)
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@ -5751,6 +5752,8 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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{
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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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#pragma omp parallel if (point_num > 16)
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#endif
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@ -6543,6 +6546,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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{
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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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#pragma omp parallel if (point_num > 16)
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#endif
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