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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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74 changes: 52 additions & 22 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 +93,42 @@ 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) );
switch( func.info->family )

ModuleBase::timer::start("Libxc","xc_lda/gga_exc_vxc");
constexpr int batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, batch_size)
#endif
for( int ibatch = 0; ibatch < nrxx; ibatch += batch_size )
{
case XC_FAMILY_LDA:
// call Libxc function: xc_lda_exc_vxc
xc_lda_exc_vxc( &func, nrxx, rho.data(),
exc.data(), vrho.data() );
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() );
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;
const int ir_end = std::min(ibatch + batch_size, nrxx);
const int npts = ir_end - ibatch;

switch( func.info->family )
{
case XC_FAMILY_LDA:
xc_lda_exc_vxc( &func, npts, rho.data() + ibatch,
exc.data() + ibatch, vrho.data() + ibatch * nspin );
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga_exc_vxc( &func, npts, rho.data() + ibatch, sigma.data() + ibatch,
exc.data() + ibatch, vrho.data() + ibatch * nspin, vsigma.data() + ibatch * ((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__));
}
}
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 @@ -268,8 +277,29 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
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 batch_size = 1024;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, batch_size)
#endif
for( int ibatch = 0; ibatch < nrxx; ibatch += batch_size )
{
const int ir_end = std::min(ibatch + batch_size, nrxx);
const int npts = ir_end - ibatch;

xc_mgga_exc_vxc(&func, npts,
rho.data() + ibatch,
sigma.data() + ibatch,
sigma.data() + ibatch,
kin_r.data() + ibatch * nspin,
exc.data() + ibatch,
vrho.data() + ibatch * nspin,
vsigma.data() + ibatch * ((1==nspin)?1:3),
vlapl.data() + ibatch * nspin,
vtau.data() + ibatch * nspin);
}
ModuleBase::timer::end("Libxc","xc_mgga_exc_vxc");

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