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Refactor: move the condition out of cal_sgn in module_xc #5684

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Refactor: move the condition out of cal_sgn in module_xc #5684

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d7435b6
move the condition out of cal_sgn
maki49 Dec 4, 2024
9dae2db
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Dec 4, 2024
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2 changes: 0 additions & 2 deletions source/module_hamilt_general/module_xc/xc_functional_libxc.h
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Original file line number Diff line number Diff line change
Expand Up @@ -85,8 +85,6 @@ namespace XC_Functional_Libxc
extern std::vector<double> cal_sgn(
const double rho_threshold,
const double grho_threshold,
const xc_func_type &func,
const int nspin,
const std::size_t nrxx,
const std::vector<double> &rho,
const std::vector<double> &sigma);
Expand Down
66 changes: 37 additions & 29 deletions source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp
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Expand Up @@ -15,9 +15,11 @@ std::vector<double> XC_Functional_Libxc::convert_rho(
#ifdef _OPENMP
#pragma omp parallel for collapse(2) schedule(static, 1024)
#endif
for( int is=0; is<nspin; ++is )
for( int ir=0; ir<nrxx; ++ir )
for( int is=0; is<nspin; ++is ) {
for( int ir=0; ir<nrxx; ++ir ) {
rho[ir*nspin+is] = chr->rho[is][ir] + 1.0/nspin*chr->rho_core[ir];
}
}
return rho;
}

Expand Down Expand Up @@ -63,8 +65,9 @@ XC_Functional_Libxc::cal_gdr(
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 1024)
#endif
for(std::size_t ir=0; ir<nrxx; ++ir)
for(std::size_t ir=0; ir<nrxx; ++ir) {
rhor[ir] = rho[ir*nspin+is];
}
//------------------------------------------
// initialize the charge density array in reciprocal space
// bring electron charge density from real space to reciprocal space
Expand All @@ -89,17 +92,19 @@ std::vector<double> XC_Functional_Libxc::convert_sigma(
const std::size_t nspin = gdr.size();
assert(nspin>0);
const std::size_t nrxx = gdr[0].size();
for(std::size_t is=1; is<nspin; ++is)
for(std::size_t is=1; is<nspin; ++is) {
assert(nrxx==gdr[is].size());
}

std::vector<double> sigma( nrxx * ((1==nspin)?1:3) );
if( 1==nspin )
{
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 1024)
#endif
for( std::size_t ir=0; ir<nrxx; ++ir )
for( std::size_t ir=0; ir<nrxx; ++ir ) {
sigma[ir] = gdr[0][ir]*gdr[0][ir];
}
}
else
{
Expand All @@ -119,29 +124,26 @@ std::vector<double> XC_Functional_Libxc::convert_sigma(
// sgn for threshold mask
std::vector<double> XC_Functional_Libxc::cal_sgn(
const double rho_threshold,
const double grho_threshold,
const xc_func_type &func,
const int nspin,
const double grho_threshold,
const std::size_t nrxx,
const std::vector<double> &rho,
const std::vector<double> &sigma)
{
std::vector<double> sgn(nrxx*nspin, 1.0);
std::vector<double> sgn(nrxx * 2, 1.0); // to be consistent with "ir*2" in the following code
// in the case of GGA correlation for polarized case,
// a cutoff for grho is required to ensure that libxc gives reasonable results
if(nspin==2 && func.info->family != XC_FAMILY_LDA && func.info->kind==XC_CORRELATION)
{
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 512)
#endif
for( int ir=0; ir<nrxx; ++ir )
{
if ( rho[ir*2]<rho_threshold || std::sqrt(std::abs(sigma[ir*3]))<grho_threshold )
sgn[ir*2] = 0.0;
if ( rho[ir*2+1]<rho_threshold || std::sqrt(std::abs(sigma[ir*3+2]))<grho_threshold )
sgn[ir*2+1] = 0.0;
}
}
// a cutoff for grho is required to ensure that libxc gives reasonable results
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 512)
#endif
for (int ir = 0; ir < nrxx; ++ir)
{
if (rho[ir * 2] < rho_threshold || std::sqrt(std::abs(sigma[ir * 3])) < grho_threshold) {
sgn[ir * 2] = 0.0;
}
if (rho[ir * 2 + 1] < rho_threshold || std::sqrt(std::abs(sigma[ir * 3 + 2])) < grho_threshold) {
sgn[ir * 2 + 1] = 0.0;
}
}
return sgn;
}

Expand All @@ -157,9 +159,11 @@ double XC_Functional_Libxc::convert_etxc(
#ifdef _OPENMP
#pragma omp parallel for collapse(2) reduction(+:etxc) schedule(static, 256)
#endif
for( int is=0; is<nspin; ++is )
for( int ir=0; ir<nrxx; ++ir )
for( int is=0; is<nspin; ++is ) {
for( int ir=0; ir<nrxx; ++ir ) {
etxc += ModuleBase::e2 * exc[ir] * rho[ir*nspin+is] * sgn[ir*nspin+is];
}
}
return etxc;
}

Expand Down Expand Up @@ -234,8 +238,9 @@ std::vector<std::vector<double>> XC_Functional_Libxc::cal_dh(
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 1024)
#endif
for( std::size_t ir=0; ir<nrxx; ++ir )
for( std::size_t ir=0; ir<nrxx; ++ir ) {
h[0][ir] = 2.0 * gdr[0][ir] * vsigma[ir] * 2.0 * sgn[ir];
}
}
else
{
Expand All @@ -253,8 +258,9 @@ std::vector<std::vector<double>> XC_Functional_Libxc::cal_dh(

// define two dimensional array dh [ nspin, nrxx ]
std::vector<std::vector<double>> dh(nspin, std::vector<double>(nrxx));
for( int is=0; is!=nspin; ++is )
for( int is=0; is!=nspin; ++is ) {
XC_Functional::grad_dot( h[is].data(), dh[is].data(), chr->rhopw, tpiba);
}

return dh;
}
Expand All @@ -270,17 +276,19 @@ ModuleBase::matrix XC_Functional_Libxc::convert_v_nspin4(
assert(PARAM.inp.nspin==4);
constexpr double vanishing_charge = 1.0e-10;
ModuleBase::matrix v_nspin4(PARAM.inp.nspin, nrxx);
for( int ir=0; ir<nrxx; ++ir )
for( int ir=0; ir<nrxx; ++ir ) {
v_nspin4(0,ir) = 0.5 * (v(0,ir)+v(1,ir));
}
if(PARAM.globalv.domag || PARAM.globalv.domag_z)
{
for( int ir=0; ir<nrxx; ++ir )
{
if ( amag[ir] > vanishing_charge )
{
const double vs = 0.5 * (v(0,ir)-v(1,ir));
for(int ipol=1; ipol<PARAM.inp.nspin; ++ipol)
for(int ipol=1; ipol<PARAM.inp.nspin; ++ipol) {
v_nspin4(ipol,ir) = vs * chr->rho[ipol][ir] / amag[ir];
}
}
}
}
Expand Down
4 changes: 3 additions & 1 deletion source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp
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Expand Up @@ -86,7 +86,9 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
xc_func_set_dens_threshold(&func, rho_threshold);

// sgn for threshold mask
const std::vector<double> sgn = XC_Functional_Libxc::cal_sgn(rho_threshold, grho_threshold, func, nspin, nrxx, rho, sigma);
const std::vector<double> sgn = (nspin == 2 && func.info->family != XC_FAMILY_LDA && func.info->kind == XC_CORRELATION)
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@mohanchen mohanchen Dec 6, 2024

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the expression is too complicated, try to rewrite this in a simple way

? XC_Functional_Libxc::cal_sgn(rho_threshold, grho_threshold, nrxx, rho, sigma)
: std::vector<double>(nrxx * nspin, 1.0);

std::vector<double> exc ( nrxx );
std::vector<double> vrho ( nrxx * nspin );
Expand Down
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