just save

Author: JGHan7

source/module_rdmft/rdmft.cpp

@@ -693,7 +693,7 @@ void RDMFT<TK, TR>::cal_V_XC()
                 &Vxc_fromRI_c->Hexxs
             );
         }
-        V_exx_XC->contributeHR();
+        // V_exx_XC->contributeHR();
     }
 }
 
@@ -888,8 +888,8 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
 
     std::cout << std::fixed << std::setprecision(10) << "******\nE(TV + Hartree + XC) by RDMFT:   " << E_RDMFT[3] << "\n\nETV_RDMFT:      " 
                 << E_RDMFT[0] << "\nEhartree_RDMFT: " << E_RDMFT[1] << "\nExc_RDMFT:      " << E_RDMFT[2] << "\nE_Ewald:        " << E_Ewald
-                << "\nE_entropy(-TS): " << E_entropy << "\nE_descf:        " << E_descf << "\n\nEtotal_RDMFT:   " << Etotal << "\nExc_dft:         " << E_xc_KS 
-                << "\nE_exx_KS:         " << E_exx_KS <<"\n******\n\n" << std::endl;
+                << "\nE_entropy(-TS): " << E_entropy << "\nE_descf:        " << E_descf << "\n\nEtotal_RDMFT:   " << Etotal << "\nExc_ksdft:       " << E_xc_KS 
+                << "\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
 
     std::cout << "\nE_deband_KS:  " << E_deband_KS << "\nE_deband_harris_KS:  " << E_deband_harris_KS << "\n\n" << std::endl;
     }
@@ -899,8 +899,8 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
 
         std::cout << std::fixed << std::setprecision(10) << "******\nE(TV + Hartree + XC) by RDMFT:   " << E_RDMFT[3] << "\n\nETV_RDMFT:      " 
                     << E_RDMFT[0] << "\nE_hartree_RDMFT: " << E_RDMFT[1] << "\nExc_" << XC_func_rdmft << "_RDMFT:   " << E_RDMFT[2] << "\nE_Ewald:        " << E_Ewald
-                    << "\nE_entropy(-TS): " << E_entropy << "\nE_descf:        " << E_descf << "\n\nEtotal_RDMFT:   " << Etotal << "\nExc_dft:         " << E_xc_KS 
-                    << "\nE_exx_KS:         " << E_exx_KS <<"\n******\n\n" << std::endl;
+                    << "\nE_entropy(-TS): " << E_entropy << "\nE_descf:        " << E_descf << "\n\nEtotal_RDMFT:   " << Etotal << "\nExc_ksdft:       " << E_xc_KS 
+                    << "\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
 
         std::cout << "\netxc:  " << etxc << "\nvtxc:  " << vtxc << "\n";