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fix(xc): distribute Libxc batches across OpenMP threads #8255

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Merged
mohanchen merged 1 commit into from
Nov 2, 2026
Merged

fix(xc): distribute Libxc batches across OpenMP threads #8255

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8 changes: 4 additions & 4 deletions source/source_hamilt/module_xc/libxc_pot.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ void XC_Functional_Libxc::gradcorr_ncgga_sf_libxc(const std::vector<int>& func_i
std::vector<double> vsigma(3 * nrxx);
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#pragma omp parallel for schedule(static)
#endif
for (int ir_start = 0; ir_start < static_cast<int>(nrxx); ir_start += nr_batch_size)
{
Expand Down Expand Up @@ -319,7 +319,7 @@ std::tuple<double, double, ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc(
case XC_FAMILY_LDA: {
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#pragma omp parallel for schedule(static)
#endif
for (int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size)
{
Expand All @@ -337,7 +337,7 @@ std::tuple<double, double, ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc(
case XC_FAMILY_HYB_GGA: {
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#pragma omp parallel for schedule(static)
#endif
for (int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size)
{
Expand Down Expand Up @@ -574,7 +574,7 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
ModuleBase::timer::start("Libxc","xc_mgga_exc_vxc");
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#pragma omp parallel for schedule(static)
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#endif
for( int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size )
{
Expand Down
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