add more unittests

Author: kirk0830

source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp

@@ -4,25 +4,31 @@
 
 TEST(DFTD3XCTest, SearchXcnameLibXCXplusC)
 {
-    std::string xcpattern = "XC_GGA_X_PBE+XC_GGA_C_OP_PBE";
     std::string xname;
-    DFTD3::_xcname_libxc_xplusc(xcpattern, xname);
+    DFTD3::_xcname_libxc_xplusc("XC_GGA_X_PBE+XC_GGA_C_OP_PBE", xname);
+    EXPECT_EQ(xname, "pbeop");
+    // then test the case with out prefix XC_
+    DFTD3::_xcname_libxc_xplusc("GGA_X_PBE+GGA_C_OP_PBE", xname);
     EXPECT_EQ(xname, "pbeop");
 }
 
 TEST(DFTD3XCTest, SearchXcnameLibXCXC)
 {
-    std::string xcpattern = "XC_LDA_XC_TETER93";
     std::string xname;
-    DFTD3::_xcname_libxc_xc(xcpattern, xname);
+    DFTD3::_xcname_libxc_xc("XC_LDA_XC_TETER93", xname);
+    EXPECT_EQ(xname, "teter93");
+    // then test the case with out prefix XC_
+    DFTD3::_xcname_libxc_xc("LDA_XC_TETER93", xname);
     EXPECT_EQ(xname, "teter93");
 }
 
 TEST(DFTD3XCTest, SearchXcnameLibXC)
 {
-    std::string xcpattern = "XC_GGA_X_PBE+XC_GGA_C_OP_PBE";
     std::string xname;
-    DFTD3::_xcname_libxc(xcpattern, xname);
+    DFTD3::_xcname_libxc("XC_GGA_X_PBE+XC_GGA_C_OP_PBE", xname);
+    EXPECT_EQ(xname, "pbeop");
+    // then test the case with out prefix XC_
+    DFTD3::_xcname_libxc("GGA_X_PBE+GGA_C_OP_PBE", xname);
     EXPECT_EQ(xname, "pbeop");
 }
 
@@ -45,6 +51,52 @@ TEST(DFTD3XCTest, SearchXcname)
     EXPECT_EQ(xname, "pbe");
 }
 
+TEST(DFTD3XCTest, SuccessfulSearch)
+{
+    std::string xc = "pbe";
+    std::string d3method = "d3_0";
+    std::string s6_in = "default";
+    std::string s8_in = "default";
+    std::string a1_in = "default";
+    std::string a2_in = "default";
+    double s6, s8, a1, a2;
+    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
+    EXPECT_DOUBLE_EQ(s6, 1.0);
+    EXPECT_DOUBLE_EQ(s8, 0.722);
+    EXPECT_DOUBLE_EQ(a1, 1.217);
+    EXPECT_DOUBLE_EQ(a2, 1.0);
+
+    // a more complicated case: MGGA_X_SCAN+MGGA_C_SCAN
+    xc = "XC_MGGA_X_SCAN+XC_MGGA_C_SCAN";
+    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
+    EXPECT_DOUBLE_EQ(s6, 1.0);
+    EXPECT_DOUBLE_EQ(s8, 0.0);
+    EXPECT_DOUBLE_EQ(a1, 1.324);
+    EXPECT_DOUBLE_EQ(a2, 1.0);
+
+    // user defines all parameters
+    s6_in = "1.1";
+    s8_in = "0.1";
+    a1_in = "1.325";
+    a2_in = "1.1";
+    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
+    EXPECT_DOUBLE_EQ(s6, 1.1);
+    EXPECT_DOUBLE_EQ(s8, 0.1);
+    EXPECT_DOUBLE_EQ(a1, 1.325);
+    EXPECT_DOUBLE_EQ(a2, 1.1);
+
+    // user defines one parameter
+    s6_in = "1.1";
+    s8_in = "default";
+    a1_in = "default";
+    a2_in = "default";
+    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
+    EXPECT_DOUBLE_EQ(s6, 1.1);
+    EXPECT_DOUBLE_EQ(s8, 0.0);
+    EXPECT_DOUBLE_EQ(a1, 1.324);
+    EXPECT_DOUBLE_EQ(a2, 1.0);
+}
+
 int main(int argc, char **argv)
 {
     ::testing::InitGoogleTest(&argc, argv);