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Fix : unit test of module_xc #3524

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Merged
merged 3 commits into from
Jan 19, 2024
Merged

Fix : unit test of module_xc #3524

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1994c94
fix utest
Jan 19, 2024
506be07
update libpaw version
Jan 19, 2024
b27e746
update libpaw
Jan 19, 2024
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2 changes: 1 addition & 1 deletion deps/libpaw_interface
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Submodule libpaw_interface updated 1 files
+1 −2 CMakeLists.txt
65 changes: 0 additions & 65 deletions source/module_hamilt_general/module_xc/test/test_xc5.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,9 +25,6 @@ class XCTest_VXC : public testing::Test
double et2 = 0, vt2 = 0;
ModuleBase::matrix v2;

double et4 = 0, vt4 = 0;
ModuleBase::matrix v4;

void SetUp()
{
ModulePW::PW_Basis rhopw;
Expand Down Expand Up @@ -87,13 +84,6 @@ class XCTest_VXC : public testing::Test
vt2 = std::get<1>(etxc_vtxc_v);
v2 = std::get<2>(etxc_vtxc_v);

GlobalV::NSPIN = 4;
GlobalV::DOMAG = true;
etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
et4 = std::get<0>(etxc_vtxc_v);
vt4 = std::get<1>(etxc_vtxc_v);
v4 = std::get<2>(etxc_vtxc_v);
}
};

Expand Down Expand Up @@ -121,29 +111,6 @@ TEST_F(XCTest_VXC, set_xc_type)
EXPECT_NEAR(v2(1,3),-1.97506482,1.0e-8);
EXPECT_NEAR(v2(1,4),-2.160374198,1.0e-8);

EXPECT_NEAR(et4,-27.40098253,1.0e-8);
EXPECT_NEAR(vt4,-35.81948838,1.0e-8);
EXPECT_NEAR(v4(0,0),0,1.0e-8);
EXPECT_NEAR(v4(0,1),-1.559604078,1.0e-8);
EXPECT_NEAR(v4(0,2),-1.920028447,1.0e-8);
EXPECT_NEAR(v4(0,3),-2.168396069,1.0e-8);
EXPECT_NEAR(v4(0,4),-2.36419592,1.0e-8);
EXPECT_NEAR(v4(1,0),0,1.0e-8);
EXPECT_NEAR(v4(1,1),-0.09308179605,1.0e-8);
EXPECT_NEAR(v4(1,2),-0.123132664,1.0e-8);
EXPECT_NEAR(v4(1,3),-0.144332804,1.0e-8);
EXPECT_NEAR(v4(1,4),-0.16127282,1.0e-8);
EXPECT_NEAR(v4(2,0),0,1.0e-8);
EXPECT_NEAR(v4(2,1),-0.9308179605,1.0e-8);
EXPECT_NEAR(v4(2,2),-1.23132664,1.0e-8);
EXPECT_NEAR(v4(2,3),-1.44332804,1.0e-8);
EXPECT_NEAR(v4(2,4),-1.6127282,1.0e-8);
EXPECT_NEAR(v4(3,0),0,1.0e-8);
EXPECT_NEAR(v4(3,1),-0.09308179605,1.0e-8);
EXPECT_NEAR(v4(3,2),-0.123132664,1.0e-8);
EXPECT_NEAR(v4(3,3),-0.144332804,1.0e-8);
EXPECT_NEAR(v4(3,4),-0.16127282,1.0e-8);

}

class XCTest_VXC_Libxc : public testing::Test
Expand All @@ -156,9 +123,6 @@ class XCTest_VXC_Libxc : public testing::Test
double et2 = 0, vt2 = 0;
ModuleBase::matrix v2;

double et4 = 0, vt4 = 0;
ModuleBase::matrix v4;

void SetUp()
{
ModulePW::PW_Basis rhopw;
Expand Down Expand Up @@ -218,13 +182,6 @@ class XCTest_VXC_Libxc : public testing::Test
vt2 = std::get<1>(etxc_vtxc_v);
v2 = std::get<2>(etxc_vtxc_v);

GlobalV::NSPIN = 4;
GlobalV::DOMAG = true;
etxc_vtxc_v
= XC_Functional::v_xc(rhopw.nrxx,&chr,&ucell);
et4 = std::get<0>(etxc_vtxc_v);
vt4 = std::get<1>(etxc_vtxc_v);
v4 = std::get<2>(etxc_vtxc_v);
}
};

Expand Down Expand Up @@ -252,28 +209,6 @@ TEST_F(XCTest_VXC_Libxc, set_xc_type)
EXPECT_NEAR(v2(1,3),-1.975058937,1.0e-8);
EXPECT_NEAR(v2(1,4),-2.160368003,1.0e-8);

EXPECT_NEAR(et4,-27.28201062,1.0e-8);
EXPECT_NEAR(vt4,-35.98253991,1.0e-8);
EXPECT_NEAR(v4(0,0),0,1.0e-8);
EXPECT_NEAR(v4(0,1),-1.268278149,1.0e-8);
EXPECT_NEAR(v4(0,2),-1.598108222,1.0e-8);
EXPECT_NEAR(v4(0,3),-1.828079634,1.0e-8);
EXPECT_NEAR(v4(0,4),-2.010634115,1.0e-8);
EXPECT_NEAR(v4(1,0),0,1.0e-8);
EXPECT_NEAR(v4(1,1),-0.1255782493,1.0e-8);
EXPECT_NEAR(v4(1,2),-0.1582362929,1.0e-8);
EXPECT_NEAR(v4(1,3),-0.1810068558,1.0e-8);
EXPECT_NEAR(v4(1,4),-0.1990824429,1.0e-8);
EXPECT_NEAR(v4(2,0),0,1.0e-8);
EXPECT_NEAR(v4(2,1),-1.255782493,1.0e-8);
EXPECT_NEAR(v4(2,2),-1.582362929,1.0e-8);
EXPECT_NEAR(v4(2,3),-1.810068558,1.0e-8);
EXPECT_NEAR(v4(2,4),-1.990824429,1.0e-8);
EXPECT_NEAR(v4(3,0),0,1.0e-8);
EXPECT_NEAR(v4(3,1),-0.1255782493,1.0e-8);
EXPECT_NEAR(v4(3,2),-0.1582362929,1.0e-8);
EXPECT_NEAR(v4(3,3),-0.1810068558,1.0e-8);
EXPECT_NEAR(v4(3,4),-0.1990824429,1.0e-8);
}

class XCTest_VXC_meta : public testing::Test
Expand Down