Fix the bug caused by merging the latest ABAUCS, need to test other bugs such as wp22, cwp22 and the difference of energy

Author: JGHan7

source/module_esolver/esolver_ks.cpp

@@ -592,7 +592,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
 
         // 9.5) rdmft, add by jghan 2024-10-09
         bool one_step_exx = false;
-        if( GlobalC::exx_info.info_global.cal_exx && this->conv_elec ) one_step_exx = true;
+        if( GlobalC::exx_info.info_global.cal_exx && this->conv_esolver ) one_step_exx = true;
 
         // 10) finish scf iterations
         this->iter_finish(iter);

source/module_rdmft/rdmft.cpp

@@ -108,7 +108,7 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     std::cout << "\n\n\n******\nXC-functional in rdmft: " << XC_func_rdmft << "\n******\n\n\n" << std::endl;
     std::cout << "\n******\nGlobalC::exx_info.info_global.cal_exx: " << GlobalC::exx_info.info_global.cal_exx << "\n******\n" << std::endl;
     std::cout << "\n******\nPARAM.inp.ab_initio_type: " << PARAM.inp.ab_initio_type << "\n******\n" << std::endl;
-    std::cout << "\n******\nGlobalV::NBANDS: " << GlobalV::NBANDS << "\n******\n" << std::endl;
+    // std::cout << "\n******\nGlobalV::NBANDS: " << GlobalV::NBANDS << "\n******\n" << std::endl;
     std::cout << "\n******\nPARAM.inp.nbands: " << PARAM.inp.nbands << "\n******\n" << std::endl;
     // XC_func_rdmft = "hf";
     // std::cout << "\n\n\n******\nXC-functional in rdmft: " << XC_func_rdmft << "\n******\n\n\n" << std::endl;
@@ -340,7 +340,7 @@ void RDMFT<TK, TR>::update_charge()
     else
     {
         // calculate DMK and DMR
-        elecstate::DensityMatrix<TK, double> DM(kv, ParaV, nspin);
+        elecstate::DensityMatrix<TK, double> DM(ParaV, nspin, kv->kvec_d, nk_total);
         elecstate::cal_dm_psi(ParaV, wg, wfc, DM);
         DM.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
         DM.cal_DMR();
@@ -593,7 +593,7 @@ void RDMFT<TK, TR>::cal_V_XC()
 
     DM_XC_pass = DM_XC;
 
-    elecstate::DensityMatrix<TK, double> DM_test(kv, ParaV, nspin);
+    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();

source/module_rdmft/rdmft_tools.cpp

@@ -284,8 +284,9 @@ void Veff_rdmft<TK, TR>::contributeHR()
     }
     else if( potential_ == "local" )
     {   
+        double vlocal_of_0 = 0.0;
         ModuleBase::matrix v_matrix_local(1, charge_->nrxx);
-        elecstate::PotLocal potL(vloc_, sf_, rho_basis_);
+        elecstate::PotLocal potL(vloc_, sf_, rho_basis_, vlocal_of_0);
         potL.cal_fixed_v( &v_matrix_local(0, 0) );
 
         // use pointer to attach v(r)
@@ -362,8 +363,9 @@ void Veff_rdmft<double, double>::contributeHR()
     }
     else if( potential_ == "local" )
     {   
+        double vlocal_of_0 = 0.0;
         ModuleBase::matrix v_matrix_local(1, charge_->nrxx);
-        elecstate::PotLocal potL(vloc_, sf_, rho_basis_);
+        elecstate::PotLocal potL(vloc_, sf_, rho_basis_, vlocal_of_0);
         potL.cal_fixed_v( &v_matrix_local(0, 0) );
 
         // use pointer to attach v(r)