just save

Author: JGHan7

abaInstall_HZWpara.sh

@@ -1,4 +1,4 @@
-rm -r build
+rm -rf build
 
 cmake -B build -DCMAKE_INSTALL_PREFIX=/public1/home/t6s000394/jghan/software/abacus-develop/rdmft-abacus/ -DCMAKE_CXX_COMPILER=icpx -DMPI_CXX_COMPILER=mpiicpc -DELPA_DIR=/public1/home/t6s000394/jghan/software/elpa-2021.11/ -DLibxc_DIR=/public1/home/t6s000394/jghan/software/libxc/ -DLIBRI_DIR=/public1/home/t6s000394/jghan/software/LibRI -DLIBCOMM_DIR=/public1/home/t6s000394/jghan/software/LibComm -DCEREAL_INCLUDE_DIR=/public1/home/t6s000394/jghan/software/cereal/cereal-1.3.2/include
 

source/module_rdmft/rdmft.cpp

@@ -185,6 +185,7 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     H_wfc_XC.zero_out();
     H_wfc_exx_XC.zero_out();
     H_wfc_dft_XC.zero_out();
+    
     HR_TV->set_zero();         // HR->set_zero() might be delete here, test on Gamma_only in the furure 
     HR_hartree->set_zero();
     // HR_XC->set_zero();
@@ -693,7 +694,7 @@ void RDMFT<TK, TR>::cal_V_XC()
                 &Vxc_fromRI_c->Hexxs
             );
         }
-        // V_exx_XC->contributeHR();
+        V_exx_XC->contributeHR();
     }
 }
 
@@ -889,7 +890,9 @@ 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_ksdft:       " << E_xc_KS 
-                << "\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
+                << "\n\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
+
+    std::cout << "\netxc:  " << etxc << "\nvtxc:  " << vtxc << "\n";
 
     std::cout << "\nE_deband_KS:  " << E_deband_KS << "\nE_deband_harris_KS:  " << E_deband_harris_KS << "\n\n" << std::endl;
     }
@@ -900,7 +903,7 @@ 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_ksdft:       " << E_xc_KS 
-                    << "\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
+                    << "\n\nE_exx_ksdft:      " << E_exx_KS <<"\n******\n\n" << std::endl;
 
         std::cout << "\netxc:  " << etxc << "\nvtxc:  " << vtxc << "\n";