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Nov 23, 2022
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Test : add some more unit tests to xc #1544

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18 changes: 18 additions & 0 deletions source/module_xc/test/CMakeLists.txt
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Expand Up @@ -158,4 +158,22 @@ AddTest(
TARGET XCTest_BMK
LIBS MPI::MPI_CXX Libxc::xc # required by global.h; for details, `remove_definitions(-D__MPI)`.
SOURCES test_xc1.cpp ../xc_functional.cpp
)

AddTest(
TARGET XCTest_SLATER1_SPN
LIBS MPI::MPI_CXX Libxc::xc # required by global.h; for details, `remove_definitions(-D__MPI)`.
SOURCES test_xc2.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
)

AddTest(
TARGET XCTest_SLATER_RXC_SPN
LIBS MPI::MPI_CXX Libxc::xc # required by global.h; for details, `remove_definitions(-D__MPI)`.
SOURCES test_xc2.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
)

AddTest(
TARGET XCTest_P86_SPN
LIBS MPI::MPI_CXX Libxc::xc # required by global.h; for details, `remove_definitions(-D__MPI)`.
SOURCES test_xc2.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
)
1 change: 0 additions & 1 deletion source/module_xc/test/test_xc.cpp
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Expand Up @@ -724,7 +724,6 @@ class XCTest_WCX : public testing::Test

TEST_F(XCTest_WCX, set_xc_type)
{
EXPECT_EQ(XC_Functional::get_func_type(),1);
std::vector<double> e_gga_ref = {0.0 ,-0.0035227366077,-0.0734928155169,-0.0052181684189,-0.0000001063768 };
std::vector<double> v1_gga_ref = {0.0 ,0.0027230912249,0.0436861496717,0.0272641442833,0.0000000000788 };
std::vector<double> v2_gga_ref = {-4.1745209791E-03,-4.1145164232E-03,-3.4066592749E-03,-8.0662091283E-02,-3.8681965771E-07};
Expand Down
131 changes: 131 additions & 0 deletions source/module_xc/test/test_xc2.cpp
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@@ -0,0 +1,131 @@
#include "../xc_functional.h"
#include "gtest/gtest.h"
#include "../exx_global.h"

namespace ModuleBase
{
void WARNING_QUIT(const std::string &file,const std::string &description) {return ;}
}

namespace GlobalV
{
std::string BASIS_TYPE = "";
bool CAL_STRESS = 0;
int CAL_FORCE = 0;
int NSPIN = 2;
double XC_TEMPERATURE;
}

namespace GlobalC
{
Exx_Global exx_global;
}

class XCTest_SLATER1_SPN : public testing::Test
{
protected:
std::vector<double> e_lda, v1_lda, v2_lda;

void SetUp()
{
std::vector<double> rho = {0.17E+01, 0.17E+01, 0.15E+01, 0.88E-01, 0.18E+04};
std::vector<double> zeta = {0.0, 0.2, 0.5, 0.8, 1.0};

for(int i=0;i<5;i++)
{
double e,v1,v2;
XC_Functional::slater1_spin(rho[i],zeta[i],e,v1,v2);
e_lda.push_back(e);
v1_lda.push_back(v1);
v2_lda.push_back(v2);
}
}
};

TEST_F(XCTest_SLATER1_SPN, set_xc_type)
{
std::vector<double> e_lda_ref = {-1.32218621089,-1.33398308443,-1.34039342564,-0.568290937412,-16.9789364717};
std::vector<double> v1_lda_ref = {-1.76291494786,-1.87337667608,-1.93557153111,-0.799220801445,-22.6385819622};
std::vector<double> v2_lda_ref = {-1.76291494786,-1.63654526731,-1.34205034341,-0.384225285821,0};

for (int i = 0;i<5;++i)
{
EXPECT_NEAR(e_lda[i],e_lda_ref[i],1.0e-8);
EXPECT_NEAR(v1_lda[i],v1_lda_ref[i],1.0e-8);
EXPECT_NEAR(v2_lda[i],v2_lda_ref[i],1.0e-8);
}
}

class XCTest_SLATER_RXC_SPN : public testing::Test
{
protected:
std::vector<double> e_lda, v1_lda, v2_lda;

void SetUp()
{
std::vector<double> rho = {0.17E+01, 0.17E+01, 0.15E+01, 0.88E-01, 0.18E+04};
std::vector<double> zeta = {0.0, 0.2, 0.5, 0.8, 1.0};

for(int i=0;i<5;i++)
{
double e,v1,v2;
XC_Functional::slater_rxc_spin(rho[i],zeta[i],e,v1,v2);
e_lda.push_back(e);
v1_lda.push_back(v1);
v2_lda.push_back(v2);
}
}
};

TEST_F(XCTest_SLATER_RXC_SPN, set_xc_type)
{
std::vector<double> e_lda_ref = {-0.880392474033,-0.888247554199,-0.892602327244,-0.378797005763,-9.99791043021};
std::vector<double> v1_lda_ref = {-1.17442450837,-1.24798175209,-1.28947632654,-0.532758325459,-14.0193907595};
std::vector<double> v2_lda_ref = {-1.17442450837,-1.09028491017,-0.894235359765,-0.2561411064,-0.688843519257};

for (int i = 0;i<5;++i)
{
EXPECT_NEAR(e_lda[i],e_lda_ref[i],1.0e-8);
EXPECT_NEAR(v1_lda[i],v1_lda_ref[i],1.0e-8);
EXPECT_NEAR(v2_lda[i],v2_lda_ref[i],1.0e-8);
}
}

class XCTest_P86_SPN : public testing::Test
{
protected:
std::vector<double> e_gga, v1_gga, v2_gga, v3_gga;

void SetUp()
{
std::vector<double> rho = {0.17E+01, 0.17E+01, 0.15E+01, 0.88E-01, 0.18E+04};
std::vector<double> grho = {0.81E-11, 0.17E+01, 0.36E+02, 0.87E-01, 0.55E+00};
std::vector<double> zeta = {0.0, 0.2, 0.5, 0.8, 1.0};

for(int i=0;i<5;i++)
{
double e,v1,v2,v3;
XC_Functional::perdew86_spin(rho[i],zeta[i],grho[i],e,v1,v2,v3);
e_gga.push_back(e);
v1_gga.push_back(v1);
v2_gga.push_back(v2);
v3_gga.push_back(v3);
}
}
};

TEST_F(XCTest_P86_SPN, set_xc_type)
{
std::vector<double> e_gga_ref = {1.69759930415e-14,0.00308117598269,0.0408000476851,0.00290513793266,8.49954060062e-08};
std::vector<double> v1_gga_ref = {-1.32642497169e-14,-0.0022804667616,-0.0166964664575,-0.00685850787795,-6.30224371228e-11};
std::vector<double> v2_gga_ref = {-1.32642497169e-14,-0.00188528133486,-0.00317100883673,0.0160558001336,-2.36727121199e-11};
std::vector<double> v3_gga_ref = {0.00419160260597,0.00338159500585,0.00145591122701,0.0336591369313,3.09070721877e-07};

for (int i = 0;i<5;++i)
{
EXPECT_NEAR(e_gga[i],e_gga_ref[i],1.0e-8);
EXPECT_NEAR(v1_gga[i],v1_gga_ref[i],1.0e-8);
EXPECT_NEAR(v2_gga[i],v2_gga_ref[i],1.0e-8);
EXPECT_NEAR(v3_gga[i],v3_gga_ref[i],1.0e-8);
}
}
5 changes: 4 additions & 1 deletion source/module_xc/xc_funct_corr_gga.cpp
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Expand Up @@ -270,7 +270,9 @@ void XC_Functional::perdew86_spin(double rho, double zeta, double grho, double &
return;
} //end subroutine perdew86_spin

//-----------------------------------------------------------------------
// There seems to be something wrong with it
// lots of terms evaluates to inf / nan in unit test
/*
void XC_Functional::ggac_spin(double rho, double zeta, double grho, double &sc,
double &v1cup, double &v1cdw, double &v2c)
{
Expand Down Expand Up @@ -364,6 +366,7 @@ void XC_Functional::ggac_spin(double rho, double zeta, double grho, double &sc,
v2c = ddh0 + ddh1;
return;
} // end subroutine ggac_spin
*/

//---------------------------------------------------------------
void XC_Functional::pbec_spin(double rho, double zeta, double grho, const int &iflag, double &sc,
Expand Down
4 changes: 2 additions & 2 deletions source/module_xc/xc_functional.h
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Expand Up @@ -304,8 +304,8 @@ class XC_Functional

static void perdew86_spin(double rho, double zeta, double grho, double &sc,
double &v1cup, double &v1cdw, double &v2c);
static void ggac_spin(double rho, double zeta, double grho, double &sc,
double &v1cup, double &v1cdw, double &v2c);
//static void ggac_spin(double rho, double zeta, double grho, double &sc,
// double &v1cup, double &v1cdw, double &v2c);
static void pbec_spin(double rho, double zeta, double grho, const int &flag, double &sc,
double &v1cup, double &v1cdw, double &v2c);

Expand Down
3 changes: 2 additions & 1 deletion source/module_xc/xc_functional_wrapper_gcxc.cpp
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Expand Up @@ -281,7 +281,8 @@ void XC_Functional::gcc_spin(double rho, double &zeta, double grho, double &sc,
case XC_GGA_C_P86: //P86
XC_Functional::perdew86_spin(rho, zeta, grho, sc, v1cup, v1cdw, v2c);break;
case XC_GGA_C_PW91: //PW91_C
XC_Functional::ggac_spin(rho, zeta, grho, sc, v1cup, v1cdw, v2c);break;
ModuleBase::WARNING_QUIT("xc_wrapper_gcxc","there seems to be something wrong with ggac_spin, better use libxc version instead");break;
//XC_Functional::ggac_spin(rho, zeta, grho, sc, v1cup, v1cdw, v2c);
case XC_GGA_C_PBE: //PBC
XC_Functional::pbec_spin(rho, zeta, grho, 1, sc, v1cup, v1cdw, v2c);break;
case XC_GGA_C_PBE_SOL: //PBCsol
Expand Down