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Author: JGHan7

source/module_esolver/lcao_before_scf.cpp

@@ -374,7 +374,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     if( PARAM.inp.rdmft == true )
     {
         // necessary operation of these parameters have be done with p_esolver->Init() in source/driver_run.cpp
-        rdmft_solver.update_ion(GlobalC::ucell, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac);   // add by jghan, 2024-03-16/2024-10-08
+        rdmft_solver.update_ion(ucell, *(this->pw_rho), GlobalC::ppcell.vloc, this->sf.strucFac);   // add by jghan, 2024-03-16/2024-10-08
     }
 
     return;

source/module_rdmft/rdmft.cpp

@@ -404,7 +404,7 @@ double RDMFT<TK, TR>::run(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E
     // this->cal_V_hartree();
     // this->cal_V_XC();
     this->cal_Hk_Hpsi();
-    this->cal_E_gradient();
+    this->cal_E_grad_wfc_occ_num();
     this->cal_Energy(this->cal_E_type);
     // this->cal_Energy(2);