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Feature: add OpenMP in XC_Functional_Libxc::v_xc_libxc() #7130

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Feature: add OpenMP in XC_Functional_Libxc::v_xc_libxc() #7130

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d51377d
Feature: add OpenMP in XC_Functional_Libxc::v_xc_libxc()
PeizeLin Mar 24, 2026
67491a6
update OpenMP in XC_Functional_Libxc::v_xc_libxc()
PeizeLin Mar 26, 2026
04758f0
remove OpenMP in XC_Functional_Libxc::v_xc_meta()
PeizeLin Mar 26, 2026
f0bd3c9
update OpenMP in XC_Functional_Libxc::v_xc_libxc()
PeizeLin Mar 28, 2026
ec0e7c0
fix bug in OpenMP XC_Functional_Libxc::v_xc_libxc()
PeizeLin Apr 3, 2026
a843746
Merge branch 'develop' into libxc_openmp
PeizeLin Apr 3, 2026
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92 changes: 73 additions & 19 deletions source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -93,33 +93,67 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
std::vector<double> exc ( nrxx );
std::vector<double> vrho ( nrxx * nspin );
std::vector<double> vsigma( nrxx * ((1==nspin)?1:3) );

ModuleBase::timer::start("Libxc","xc_lda/gga_exc_vxc");
switch( func.info->family )
{
case XC_FAMILY_LDA:
// call Libxc function: xc_lda_exc_vxc
xc_lda_exc_vxc( &func, nrxx, rho.data(),
exc.data(), vrho.data() );
{
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#endif
for( int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size )
{
const int ir_end = std::min(ir_start + nr_batch_size, nrxx);
const int nrxx_thread = ir_end - ir_start;
xc_lda_exc_vxc(
&func,
nrxx_thread,
rho.data() + ir_start * nspin,
exc.data() + ir_start,
vrho.data() + ir_start * nspin );
}
break;
}
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
// call Libxc function: xc_gga_exc_vxc
xc_gga_exc_vxc( &func, nrxx, rho.data(), sigma.data(),
exc.data(), vrho.data(), vsigma.data() );
{
constexpr int nr_batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, nr_batch_size)
#endif
for( int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size )
{
const int ir_end = std::min(ir_start + nr_batch_size, nrxx);
const int nrxx_thread = ir_end - ir_start;
xc_gga_exc_vxc(
&func,
nrxx_thread,
rho.data() + ir_start * nspin,
sigma.data() + ir_start * ((1==nspin)?1:3),
exc.data() + ir_start,
vrho.data() + ir_start * nspin,
vsigma.data() + ir_start * ((1==nspin)?1:3) );
}
break;
}
default:
{
throw std::domain_error("func.info->family ="+std::to_string(func.info->family)
+" unfinished in "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
break;

}
}
ModuleBase::timer::end("Libxc","xc_lda/gga_exc_vxc");

// added by jghan, 2024-10-10
double factor = 1.0;
if( scaling_factor == nullptr ) { ;
} else
if( scaling_factor )
{
auto pair_factor = scaling_factor->find(func.info->number);
if( pair_factor != scaling_factor->end() ) { factor = pair_factor->second;
}
if( pair_factor != scaling_factor->end() )
{ factor = pair_factor->second; }
}

// time factor is added by jghan, 2024-10-10
Expand Down Expand Up @@ -256,20 +290,40 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
#endif
for( int ir=0; ir<nrxx; ++ir )
{
if ( rho[ir*2]<rho_th || sqrt(std::abs(sigma[ir*3]))<grho_th || std::abs(kin_r[ir*2])<tau_th) {
sgn[ir*2] = 0.0;
}
if ( rho[ir*2+1]<rho_th || sqrt(std::abs(sigma[ir*3+2]))<grho_th || std::abs(kin_r[ir*2+1])<tau_th) {
sgn[ir*2+1] = 0.0;
}
if ( rho[ir*2]<rho_th || sqrt(std::abs(sigma[ir*3]))<grho_th || std::abs(kin_r[ir*2])<tau_th)
{ sgn[ir*2] = 0.0; }
if ( rho[ir*2+1]<rho_th || sqrt(std::abs(sigma[ir*3+2]))<grho_th || std::abs(kin_r[ir*2+1])<tau_th)
{ sgn[ir*2+1] = 0.0; }
}
}

for ( xc_func_type &func : funcs )
{
assert(func.info->family == XC_FAMILY_MGGA);
xc_mgga_exc_vxc(&func, nrxx, rho.data(), sigma.data(), sigma.data(),
kin_r.data(), exc.data(), vrho.data(), vsigma.data(), vlapl.data(), vtau.data());

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)
#endif
for( int ir_start = 0; ir_start < nrxx; ir_start += nr_batch_size )
{
const int ir_end = std::min(ir_start + nr_batch_size, nrxx);
const int nrxx_thread = ir_end - ir_start;
xc_mgga_exc_vxc(
&func,
nrxx_thread,
rho.data() + ir_start * nspin,
sigma.data() + ir_start * ((1==nspin)?1:3),
sigma.data() + ir_start * ((1==nspin)?1:3),
kin_r.data() + ir_start * nspin,
exc.data() + ir_start,
vrho.data() + ir_start * nspin,
vsigma.data() + ir_start * ((1==nspin)?1:3),
vlapl.data() + ir_start * nspin,
vtau.data() + ir_start * nspin);
}
ModuleBase::timer::end("Libxc","xc_mgga_exc_vxc");

//process etxc
for( int is=0; is!=nspin; ++is )
Expand Down
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