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Fix a minor bug in v_xc timer #6514

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Merged
merged 1 commit into from
Sep 20, 2025
Merged

Fix a minor bug in v_xc timer #6514

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29 changes: 17 additions & 12 deletions source/source_hamilt/module_xc/xc_functional_vxc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,30 +4,35 @@
// NOTE : it is only used for nspin = 1 and 2, the nspin = 4 case is treated in v_xc
// 3. v_xc_meta : which takes rho and tau as input, and v_xc as output

#include "xc_functional.h"
#include "source_base/parallel_reduce.h"
#include "source_base/timer.h"
#include "source_io/module_parameter/parameter.h"
#include "xc_functional.h"

#ifdef USE_LIBXC
#include "xc_functional_libxc.h"
#endif

// [etxc, vtxc, v] = XC_Functional::v_xc(...)
std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc(
const int &nrxx, // number of real-space grid
const Charge* const chr,
const UnitCell *ucell) // core charge density
std::tuple<double, double, ModuleBase::matrix> XC_Functional::v_xc(const int& nrxx, // number of real-space grid
const Charge* const chr,
const UnitCell* ucell) // core charge density
{
ModuleBase::TITLE("XC_Functional","v_xc");
ModuleBase::timer::tick("XC_Functional","v_xc");
ModuleBase::TITLE("XC_Functional", "v_xc");
ModuleBase::timer::tick("XC_Functional", "v_xc");

if(use_libxc)
if (use_libxc)
{
#ifdef USE_LIBXC
return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(), nrxx, ucell->omega, ucell->tpiba, chr, &(scaling_factor_xc));
ModuleBase::timer::tick("XC_Functional", "v_xc");
return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(),
nrxx,
ucell->omega,
ucell->tpiba,
chr,
&(scaling_factor_xc));
#else
ModuleBase::WARNING_QUIT("v_xc","compile with LIBXC");
ModuleBase::WARNING_QUIT("v_xc", "compile with LIBXC");
#endif
}

Expand Down Expand Up @@ -134,7 +139,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc(
double rhodw = arhox * (1.0-zeta) / 2.0;
XC_Functional_Libxc::xc_spin_libxc(XC_Functional::get_func_id(), rhoup, rhodw, exc, vxc[0], vxc[1]);
#else
ModuleBase::WARNING_QUIT("v_xc","compile with LIBXC");
ModuleBase::WARNING_QUIT("v_xc", "compile with LIBXC");
#endif
}
else
Expand Down Expand Up @@ -180,6 +185,6 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc(
etxc *= ucell->omega / chr->rhopw->nxyz;
vtxc *= ucell->omega / chr->rhopw->nxyz;

ModuleBase::timer::tick("XC_Functional","v_xc");
ModuleBase::timer::tick("XC_Functional", "v_xc");
return std::make_tuple(etxc, vtxc, std::move(v));
}
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