From 1994c94f352b1cef629dfc4a6a137a35c98ad2f3 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 19 Jan 2024 15:31:59 +0800 Subject: [PATCH 1/3] fix utest --- .../module_xc/test/test_xc5.cpp | 65 ------------------- 1 file changed, 65 deletions(-) diff --git a/source/module_hamilt_general/module_xc/test/test_xc5.cpp b/source/module_hamilt_general/module_xc/test/test_xc5.cpp index bd2f87da8a..d9dfed1b20 100644 --- a/source/module_hamilt_general/module_xc/test/test_xc5.cpp +++ b/source/module_hamilt_general/module_xc/test/test_xc5.cpp @@ -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; @@ -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); } }; @@ -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 @@ -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; @@ -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); } }; @@ -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 From 506be07272471515c4e3093bd4b38727c427f638 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 19 Jan 2024 15:33:43 +0800 Subject: [PATCH 2/3] update libpaw version --- deps/libpaw_interface | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deps/libpaw_interface b/deps/libpaw_interface index 893cfe5b88..1d3cb807ab 160000 --- a/deps/libpaw_interface +++ b/deps/libpaw_interface @@ -1 +1 @@ -Subproject commit 893cfe5b88c4b640b88a82335474d9f67d4c4cf6 +Subproject commit 1d3cb807ab44983c04d09512d85c02522e3cba3d From b27e7464cc9e7cbcfd888edf9d53b156c00c28ba Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 19 Jan 2024 16:09:08 +0800 Subject: [PATCH 3/3] update libpaw --- deps/libpaw_interface | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deps/libpaw_interface b/deps/libpaw_interface index 1d3cb807ab..c211c0ab33 160000 --- a/deps/libpaw_interface +++ b/deps/libpaw_interface @@ -1 +1 @@ -Subproject commit 1d3cb807ab44983c04d09512d85c02522e3cba3d +Subproject commit c211c0ab330adf3cc374f50ab3edee46b174e64c