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Merged
mohanchen merged 5 commits into from
Jun 22, 2026
Merged

Refactor tests of xc module #7475

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6a664be
refactor(xc): Decouple XC_Functional from global PARAM by using funct…
Jun 16, 2026
3508d0d
feat(xc): Decouple XC_Functional from global PARAM object
Jun 16, 2026
b55668f
update tests
Jun 17, 2026
8cf1ae8
Refactor: Remove PARAM references from XC functional interface and im…
Jun 17, 2026
c1ca3ab
update
Jun 20, 2026
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9 changes: 7 additions & 2 deletions source/source_estate/module_pot/pot_xc.cpp
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Expand Up @@ -2,6 +2,7 @@

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

#ifdef USE_LIBXC
#include "source_hamilt/module_xc/libxc_abacus.h"
Expand All @@ -24,7 +25,8 @@ void PotXC::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Module
{
#ifdef USE_LIBXC
const std::tuple<double, double, ModuleBase::matrix, ModuleBase::matrix> etxc_vtxc_v
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), nrxx_current, ucell->omega, ucell->tpiba, chg);
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), nrxx_current, ucell->omega, ucell->tpiba, chg,
PARAM.inp.nspin);
*(this->etxc_) = std::get<0>(etxc_vtxc_v);
*(this->vtxc_) = std::get<1>(etxc_vtxc_v);
v_eff += std::get<2>(etxc_vtxc_v);
Expand All @@ -36,7 +38,10 @@ void PotXC::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Module
else
{
const std::tuple<double, double, ModuleBase::matrix> etxc_vtxc_v
= XC_Functional::v_xc(nrxx_current, chg, ucell);
= XC_Functional::v_xc(nrxx_current, chg, ucell,
PARAM.inp.nspin,
PARAM.globalv.domag,
PARAM.globalv.domag_z);
*(this->etxc_) = std::get<0>(etxc_vtxc_v);
*(this->vtxc_) = std::get<1>(etxc_vtxc_v);
v_eff += std::get<2>(etxc_vtxc_v);
Expand Down
11 changes: 9 additions & 2 deletions source/source_estate/module_pot/pot_xc_fdm.cpp
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Expand Up @@ -5,6 +5,7 @@

#include "pot_xc_fdm.h"
#include "source_hamilt/module_xc/xc_functional.h"
#include "source_io/module_parameter/parameter.h"

namespace elecstate
{
Expand All @@ -20,7 +21,10 @@ PotXC_FDM::PotXC_FDM(
this->fixed_mode = false;

const std::tuple<double, double, ModuleBase::matrix> etxc_vtxc_v_0
= XC_Functional::v_xc(this->chg_0->nrxx, this->chg_0, ucell);
= XC_Functional::v_xc(this->chg_0->nrxx, this->chg_0, ucell,
PARAM.inp.nspin,
PARAM.globalv.domag,
PARAM.globalv.domag_z);
this->v_xc_0 = std::get<2>(etxc_vtxc_v_0);
}

Expand All @@ -47,7 +51,10 @@ void PotXC_FDM::cal_v_eff(
}

const std::tuple<double, double, ModuleBase::matrix> etxc_vtxc_v_01
= XC_Functional::v_xc(chg_01.nrxx, &chg_01, ucell);
= XC_Functional::v_xc(chg_01.nrxx, &chg_01, ucell,
PARAM.inp.nspin,
PARAM.globalv.domag,
PARAM.globalv.domag_z);
const ModuleBase::matrix &v_xc_01 = std::get<2>(etxc_vtxc_v_01);

v_eff += v_xc_01 - this->v_xc_0;
Expand Down
8 changes: 6 additions & 2 deletions source/source_hamilt/module_xc/libxc_abacus.h
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Expand Up @@ -60,15 +60,19 @@ namespace XC_Functional_Libxc
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr, // charge density
const std::map<int, double>* scaling_factor = nullptr); // added by jghan, 2024-10-10
const int nspin,
const bool domag,
const bool domag_z,
const std::map<int, double>* scaling_factor);
Comment thread
mohanchen marked this conversation as resolved.

// for mGGA functional
extern std::tuple<double, double, ModuleBase::matrix, ModuleBase::matrix> v_xc_meta(
const std::vector<int> &func_id,
const int &nrxx, // number of real-space grid
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr);
const Charge* const chr,
const int nspin);


//-------------------
Expand Down
18 changes: 10 additions & 8 deletions source/source_hamilt/module_xc/libxc_pot.cpp
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Expand Up @@ -19,13 +19,16 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr,
const int nspin_in,
const bool domag,
const bool domag_z,
const std::map<int, double>* scaling_factor)
{
ModuleBase::TITLE("XC_Functional_Libxc","v_xc_libxc");
ModuleBase::timer::start("XC_Functional_Libxc","v_xc_libxc");

const int nspin =
(PARAM.inp.nspin == 1 || ( PARAM.inp.nspin ==4 && !PARAM.globalv.domag && !PARAM.globalv.domag_z))
(nspin_in == 1 || ( nspin_in ==4 && !domag && !domag_z))
? 1 : 2;

//----------------------------------------------------------
Expand Down Expand Up @@ -56,7 +59,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
// converting rho
std::vector<double> rho;
std::vector<double> amag;
if(1==nspin || 2==PARAM.inp.nspin)
if(1==nspin || 2==nspin_in)
{
rho = XC_Functional_Libxc::convert_rho(nspin, nrxx, chr);
}
Expand Down Expand Up @@ -167,7 +170,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc( /
v += std::get<1>(vtxc_v) * factor;
} // end for( xc_func_type &func : funcs )

if(4==PARAM.inp.nspin)
if(4==nspin_in)
{
v = XC_Functional_Libxc::convert_v_nspin4(nrxx, chr, amag, v);
}
Expand Down Expand Up @@ -207,7 +210,8 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
const int &nrxx, // number of real-space grid
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr)
const Charge* const chr,
const int nspin)
{
ModuleBase::TITLE("XC_Functional_Libxc","v_xc_meta");
ModuleBase::timer::start("XC_Functional_Libxc","v_xc_meta");
Expand All @@ -217,17 +221,15 @@ std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional_Li
//output of the subroutine
double etxc = 0.0;
double vtxc = 0.0;
ModuleBase::matrix v(PARAM.inp.nspin,nrxx);
ModuleBase::matrix vofk(PARAM.inp.nspin,nrxx);
ModuleBase::matrix v(nspin,nrxx);
ModuleBase::matrix vofk(nspin,nrxx);

//----------------------------------------------------------
// xc_func_type is defined in Libxc package
// to understand the usage of xc_func_type,
// use can check on website, for example:
// https://www.tddft.org/programs/libxc/manual/libxc-5.1.x/
//----------------------------------------------------------

const int nspin = PARAM.inp.nspin;
std::vector<xc_func_type> funcs = XC_Functional_Libxc::init_func(
/* func_id = */ func_id,
/* xc_polarized = */ (1==nspin) ? XC_UNPOLARIZED:XC_POLARIZED);
Expand Down
25 changes: 13 additions & 12 deletions source/source_hamilt/module_xc/test/test_xc3.cpp
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@@ -1,8 +1,5 @@
#include "gtest/gtest.h"
#include "xctest.h"
#define private public
#include "source_io/module_parameter/parameter.h"
#undef private
#include "../xc_functional.h"
#include "../exx_info.h"
#include "xc3_mock.h"
Expand Down Expand Up @@ -37,6 +34,14 @@ class XCTest_GRADCORR : public XCTest

void SetUp()
{
// Define variables for parameters
int nspin1 = 1;
int nspin2 = 2;
int nspin4 = 4;
bool domag = false;
bool domag_z = false;
bool domag_true = true;

ModulePW::PW_Basis rhopw;
UnitCell ucell;
Charge chr;
Expand Down Expand Up @@ -84,17 +89,13 @@ class XCTest_GRADCORR : public XCTest

XC_Functional::set_xc_type("PBE");

PARAM.input.nspin = 1;
XC_Functional::gradcorr(et1,vt1,v1,&chr,&rhopw,&ucell,stress1,false);
XC_Functional::gradcorr(et1,vt1,v1,&chr,&rhopw,&ucell,stress1,true);
XC_Functional::gradcorr(et1,vt1,v1,&chr,&rhopw,&ucell,stress1,false,nspin1,domag,domag_z);
XC_Functional::gradcorr(et1,vt1,v1,&chr,&rhopw,&ucell,stress1,true,nspin1,domag,domag_z);

PARAM.input.nspin = 2;
XC_Functional::gradcorr(et2,vt2,v2,&chr,&rhopw,&ucell,stress2,false);
XC_Functional::gradcorr(et2,vt2,v2,&chr,&rhopw,&ucell,stress2,true);
XC_Functional::gradcorr(et2,vt2,v2,&chr,&rhopw,&ucell,stress2,false,nspin2,domag,domag_z);
XC_Functional::gradcorr(et2,vt2,v2,&chr,&rhopw,&ucell,stress2,true,nspin2,domag,domag_z);

PARAM.input.nspin = 4;
PARAM.sys.domag = true;
XC_Functional::gradcorr(et4,vt4,v4,&chr,&rhopw,&ucell,stress4,false);
XC_Functional::gradcorr(et4,vt4,v4,&chr,&rhopw,&ucell,stress4,false,nspin4,domag_true,domag_z);
}
};

Expand Down
37 changes: 22 additions & 15 deletions source/source_hamilt/module_xc/test/test_xc5.cpp
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Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
#include "../xc_functional.h"
#include "../libxc_abacus.h"
#include "gtest/gtest.h"
#define private public
#include "source_io/module_parameter/parameter.h"
#undef private
#include "xctest.h"
#include "../exx_info.h"
#include "xc3_mock.h"
Expand Down Expand Up @@ -32,6 +29,12 @@ class XCTest_VXC : public XCTest

void SetUp()
{
// Define variables for parameters
int nspin1 = 1;
int nspin2 = 2;
bool domag = false;
bool domag_z = false;

ModulePW::PW_Basis rhopw;
UnitCell ucell;
Charge chr;
Expand Down Expand Up @@ -75,16 +78,14 @@ class XCTest_VXC : public XCTest

XC_Functional::set_xc_type("PBE");

PARAM.input.nspin = 1;
std::tuple<double, double, ModuleBase::matrix> etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell,nspin1,domag,domag_z);
et1 = std::get<0>(etxc_vtxc_v);
vt1 = std::get<1>(etxc_vtxc_v);
v1 = std::get<2>(etxc_vtxc_v);

PARAM.input.nspin = 2;
etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell,nspin2,domag,domag_z);
et2 = std::get<0>(etxc_vtxc_v);
vt2 = std::get<1>(etxc_vtxc_v);
v2 = std::get<2>(etxc_vtxc_v);
Expand Down Expand Up @@ -130,6 +131,12 @@ class XCTest_VXC_Libxc : public XCTest

void SetUp()
{
// Define variables for parameters
int nspin1 = 1;
int nspin2 = 2;
bool domag = false;
bool domag_z = false;

ModulePW::PW_Basis rhopw;
UnitCell ucell;
Charge chr;
Expand Down Expand Up @@ -173,16 +180,14 @@ class XCTest_VXC_Libxc : public XCTest

XC_Functional::set_xc_type("GGA_X_PBE+GGA_C_PBE");

PARAM.input.nspin = 1;
std::tuple<double, double, ModuleBase::matrix> etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell,nspin1,domag,domag_z);
et1 = std::get<0>(etxc_vtxc_v);
vt1 = std::get<1>(etxc_vtxc_v);
v1 = std::get<2>(etxc_vtxc_v);

PARAM.input.nspin = 2;
etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell,nspin2,domag,domag_z);
et2 = std::get<0>(etxc_vtxc_v);
vt2 = std::get<1>(etxc_vtxc_v);
v2 = std::get<2>(etxc_vtxc_v);
Expand Down Expand Up @@ -228,6 +233,10 @@ class XCTest_VXC_meta : public XCTest

void SetUp()
{
// Define variables for parameters
int nspin1 = 1;
int nspin2 = 2;

ModulePW::PW_Basis rhopw;
UnitCell ucell;
Charge chr;
Expand Down Expand Up @@ -281,17 +290,15 @@ class XCTest_VXC_meta : public XCTest

XC_Functional::set_xc_type("SCAN");

PARAM.input.nspin = 1;
std::tuple<double, double, ModuleBase::matrix, ModuleBase::matrix> etxc_vtxc_v
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr,nspin1);
et1 = std::get<0>(etxc_vtxc_v);
vt1 = std::get<1>(etxc_vtxc_v);
v1 = std::get<2>(etxc_vtxc_v);
vtau1 = std::get<3>(etxc_vtxc_v);

PARAM.input.nspin = 2;
etxc_vtxc_v
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
= XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr,nspin2);
et2 = std::get<0>(etxc_vtxc_v);
vt2 = std::get<1>(etxc_vtxc_v);
v2 = std::get<2>(etxc_vtxc_v);
Expand Down
10 changes: 1 addition & 9 deletions source/source_hamilt/module_xc/test/xctest.h
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@@ -1,17 +1,9 @@
#ifndef XCTEST_H
#define XCTEST_H
#include "gtest/gtest.h"
#define private public
#include "source_io/module_parameter/parameter.h"
#undef private
class XCTest: public testing::Test
Comment thread
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{
public:
XCTest()
{
PARAM.input.basis_type = "";
PARAM.input.cal_force = 0;
PARAM.input.cal_stress = 0;
}
XCTest() {}
};
#endif
19 changes: 8 additions & 11 deletions source/source_hamilt/module_xc/xc_functional.cpp
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Expand Up @@ -301,21 +301,18 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
std::cerr << "\n OPTX untested please test,";
}

// if((func_type == 4 || func_type == 5) && PARAM.inp.basis_type == "pw")
// if((func_type == 4 || func_type == 5) && basis_type == "pw")
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// {
// ModuleBase::WARNING_QUIT("set_xc_type","hybrid functional not realized for planewave yet");
// }
if((func_type == 3 || func_type == 5) && PARAM.inp.nspin==4)
{
ModuleBase::WARNING_QUIT("set_xc_type","meta-GGA has not been implemented for nspin = 4 yet");
}

#ifndef __EXX
if((func_type == 4 || func_type == 5) && PARAM.inp.basis_type == "lcao")
{
ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional in lcao basis");
}
#endif
// Hybrid functional is now supported for both PW and LCAO basis
// #ifndef __EXX
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// if((func_type == 4 || func_type == 5) && basis_type == "lcao")
// {
// ModuleBase::WARNING_QUIT("set_xc_type","compile with libri to use hybrid functional in lcao basis");
// }
// #endif

#ifndef USE_LIBXC
if(xc_func == "SCAN" || xc_func == "HSE" || xc_func == "SCAN0"
Expand Down
11 changes: 9 additions & 2 deletions source/source_hamilt/module_xc/xc_functional.h
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Expand Up @@ -47,7 +47,10 @@ class XC_Functional
static std::tuple<double, double, ModuleBase::matrix> v_xc(
const int &nrxx, // number of real-space grid
const Charge* const chr,
const UnitCell *ucell); // charge density
const UnitCell *ucell, // charge density
const int nspin,
const bool domag,
const bool domag_z);

//-------------------
// xc_functional.cpp
Expand Down Expand Up @@ -206,7 +209,11 @@ class XC_Functional
ModulePW::PW_Basis* rhopw,
const UnitCell* ucell,
std::vector<double>& stress_gga,
const bool is_stress = false);
const bool is_stress,
const int nspin,
const bool domag,
const bool domag_z);

template <typename T, typename Device,
typename Real = typename GetTypeReal<T>::type>

Expand Down
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