add XC-functional BLYP_LIBXC and BLYP_LR to test

Author: JGHan7

source/module_hamilt_general/module_xc/xc_functional.cpp

@@ -235,6 +235,31 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         func_type = 4;
         use_libxc = true;
     }
+    // just for test BLYP in libxc, added by jghan, 2024-10-22
+    else if( xc_func == "BLYP_LIBXC")
+    {
+        func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
+        func_id.push_back(XC_GGA_C_LYP);    // complete LYP_C, id=131
+        func_type = 2;
+        use_libxc = true;
+    }
+    else if( xc_func == "BLYP_LR")
+    {   
+        // BLYP_XC_lr = -BLYP_XC_sr + BLYP_XC, the realization of it is in v_xc_libxc() function, xc_functional_libxc_vxc.cpp
+        func_id.push_back(XC_GGA_X_ITYH);   // short-range of B88_X, id=529
+        func_id.push_back(XC_GGA_C_LYPR);   // short-range of LYP_C, id=624
+        func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
+        func_id.push_back(XC_GGA_C_LYP);    // complete LYP_C, id=131
+
+        // the scaling factor of BLYP_LR-functionals
+        scaling_factor_xc[XC_GGA_X_ITYH] = -1.0;
+        scaling_factor_xc[XC_GGA_C_LYPR] = -1.0;
+        scaling_factor_xc[XC_GGA_X_B88] = 1.0;
+        scaling_factor_xc[XC_GGA_X_B88] = 1.0;
+
+        func_type = 2;
+        use_libxc = true;
+    }
 #endif
     else
     {

source/module_hamilt_general/module_xc/xc_functional_libxc.cpp

@@ -89,14 +89,14 @@ std::vector<xc_func_type> XC_Functional_Libxc::init_func(const std::vector<int>
 		else if( id == XC_GGA_X_ITYH ) // short-range of B88_X
 		{
 			add_func( XC_GGA_X_ITYH );
-			double parameter_omega[1] = {GlobalC::exx_info.info_global.hse_omega};
+			double parameter_omega[1] = {PARAM.inp.exx_hse_omega}; // GlobalC::exx_info.info_global.hse_omega
 			xc_func_set_ext_params(&funcs.back(), parameter_omega);	
 		}
 		else if( id == XC_GGA_C_LYPR ) // short-range of LYP_C
 		{
 			add_func( XC_GGA_C_LYPR );
             // the first six parameters come from libxc, and may need to be modified in some cases
-			double parameter_lypr[7] = {0.04918, 0.132, 0.2533, 0.349, 0.35/2.29, 2.0/2.29, GlobalC::exx_info.info_global.hse_omega};
+			double parameter_lypr[7] = {0.04918, 0.132, 0.2533, 0.349, 0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega};
 			xc_func_set_ext_params(&funcs.back(), parameter_lypr);	
 		}
 #endif

source/module_rdmft/rdmft.cpp

@@ -583,32 +583,31 @@ void RDMFT<TK, TR>::cal_V_XC()
 
     get_DM_XC(DM_XC);
 
-    // //test
-
-    DM_XC_pass = DM_XC;
-
-    elecstate::DensityMatrix<TK, double> DM_test(ParaV, nspin, kv->kvec_d, nk_total);
-    elecstate::cal_dm_psi(ParaV, wg, wfc, DM_test);
-    DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
-    DM_test.cal_DMR();
-
-    // compare DM_XC and DM get in update_charge(or ABACUS)
-    std::cout << "\n\ntest DM_XC - DM in ABACUS: \n" << std::endl;
-    double DM_XC_minus_DMtest = 0.0;
-    for(int ik=0; ik<nk_total; ++ik)
-    {
-        TK* dmk_pointer = DM_test.get_DMK_pointer(ik);
-        for(int iloc=0; iloc<ParaV->nloc; ++iloc)
-        {
-            double test = std::abs(DM_XC[ik][iloc] - dmk_pointer[iloc]);
-            DM_XC_minus_DMtest += test;
-            if( test > 1e-16 )
-            {
-                std::cout << "\nik, iloc, minus[ik][iloc]: " << ik << " " << iloc << " " << test << std::endl; 
-            }
-        }
-    }
-    std::cout << "\nsum of DM_XC - DM in ABACUS: " << DM_XC_minus_DMtest << std::endl;
+    // // //test
+    // DM_XC_pass = DM_XC;
+
+    // elecstate::DensityMatrix<TK, double> DM_test(ParaV, nspin, kv->kvec_d, nk_total);
+    // elecstate::cal_dm_psi(ParaV, wg, wfc, DM_test);
+    // DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
+    // DM_test.cal_DMR();
+
+    // // compare DM_XC and DM get in update_charge(or ABACUS)
+    // std::cout << "\n\ntest DM_XC - DM in ABACUS: \n" << std::endl;
+    // double DM_XC_minus_DMtest = 0.0;
+    // for(int ik=0; ik<nk_total; ++ik)
+    // {
+    //     TK* dmk_pointer = DM_test.get_DMK_pointer(ik);
+    //     for(int iloc=0; iloc<ParaV->nloc; ++iloc)
+    //     {
+    //         double test = std::abs(DM_XC[ik][iloc] - dmk_pointer[iloc]);
+    //         DM_XC_minus_DMtest += test;
+    //         if( test > 1e-16 )
+    //         {
+    //             std::cout << "\nik, iloc, minus[ik][iloc]: " << ik << " " << iloc << " " << test << std::endl; 
+    //         }
+    //     }
+    // }
+    // std::cout << "\nsum of DM_XC - DM in ABACUS: " << DM_XC_minus_DMtest << std::endl;
 
     if( !only_exx_type )
     {