special programming for wb97 famiy

Author: kirk0830

source/module_hamilt_general/module_xc/xc_functional_libxc.cpp

@@ -9,34 +9,48 @@
 #endif
 
 #include <xc.h>
-
 #include <vector>
 
-std::string uppercase(const std::string& str)
+std::string _uppercase(const std::string& str)
 {
 	std::string result = str;
 	std::transform(result.begin(), result.end(), result.begin(), ::toupper);
 	return result;
 }
 
-bool XC_Functional_Libxc::xc_with_nonlocal_vdw(const std::string& xc_func_in)
+bool not_supported_xc_with_nonlocal_vdw(const std::string& xc_func_in)
 {
-	const std::string xc_func = uppercase(xc_func_in);
+	const std::string xc_func = _uppercase(xc_func_in);
 	if(xc_func.find("VDW") != std::string::npos) { return true; }
-	if(xc_func.find("RVV10") != std::string::npos) { return true; }
-	const std::vector<std::string> not_supported = {"C09X", "VCML"};
+	/* known excluded: GGA_X_OPTB86B_VDW, GGA_X_OPTB88_VDW, GGA_X_OPTPBE_VDW, GGA_X_PBEK1_VDW */
+
+	if(xc_func.find("VV10") != std::string::npos) { return true; }
+	/* known excluded: GGA_XC_VV10, HYB_GGA_XC_LC_VV10, MGGA_C_REVSCAN_VV10, MGGA_C_SCAN_VV10, 
+	            	   MGGA_C_SCANL_VV10, MGGA_XC_VCML_RVV10 */
+					   
+	const std::vector<std::string> not_supported = {"C09X", "VCML", "HYB_MGGA_XC_WB97M_V", "MGGA_XC_B97M_V"};
 	for(const std::string& str : not_supported)
 	{
 		if(xc_func.find(str) != std::string::npos) { return true; }
 	}
+	/* known excluded: GGA_X_C09X, MGGA_X_VCML, HYB_MGGA_XC_WB97M_V, MGGA_XC_B97M_V */
+
+	/* There is also a functional not quite sure: HYB_GGA_XC_WB97X_V */
+	if(xc_func.find("HYB_GGA_XC_WB97X_V") != std::string::npos)
+	{
+		std::cout << " WARNING: range-seperated XC omega-B97 family with nonlocal correction term is used.\n" 
+		          << "          if you are not planning to use these functionals like wB97X-D3BJ that:\n"
+				  << "          XC_GGA_XC_WB97X_V with specified D3BJ DFT-D3 parameters, this is not what\n"
+				  << "          you want." << std::endl;
+	}
 	return false;
 }
 
 std::pair<int,std::vector<int>> XC_Functional_Libxc::set_xc_type_libxc(std::string xc_func_in)
 {
     // determine the type (lda/gga/mgga)
 	int func_type; //0:none, 1:lda, 2:gga, 3:mgga, 4:hybrid lda/gga, 5:hybrid mgga
-	if(XC_Functional_Libxc::xc_with_nonlocal_vdw(xc_func_in))
+	if(not_supported_xc_with_nonlocal_vdw(xc_func_in))
 	{ ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc","functionals with non-local dispersion are not supported."); }
     func_type = 1;
     if(xc_func_in.find("GGA") != std::string::npos) { func_type = 2; }

source/module_hamilt_general/module_xc/xc_functional_libxc.h

@@ -22,8 +22,6 @@ namespace XC_Functional_Libxc
 	// sets functional type, which allows combination of LIBXC keyword connected by "+"
 	//		for example, "XC_LDA_X+XC_LDA_C_PZ"
 	extern std::pair<int,std::vector<int>> set_xc_type_libxc(const std::string xc_func_in);
-	// the following XC are not supported by ABACUS 
-	bool xc_with_nonlocal_vdw(const std::string& xc_func_in);
 
 	// converts func_id into corresponding xc_func_type vector
 	extern std::vector<xc_func_type> init_func(const std::vector<int> &func_id, const int xc_polarized);