Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density

Author: Flying-dragon-boxing

source/module_esolver/esolver_ks_pw.cpp

@@ -473,11 +473,6 @@ void ESolver_KS_PW<T, Device>::hamilt2density_single(UnitCell& ucell,
         srho.begin(is, this->chr, this->pw_rhod, ucell.symm);
     }
 
-    // deband is calculated from "output" charge density calculated
-    // in sum_band
-    // need 'rho(out)' and 'vr (v_h(in) and v_xc(in))'
-    this->pelec->f_en.deband = this->pelec->cal_delta_eband(ucell);
-
     ModuleBase::timer::tick("ESolver_KS_PW", "hamilt2density_single");
 }
 
@@ -503,6 +498,11 @@ void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, cons
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)
 {
+    // deband is calculated from "output" charge density calculated
+    // in sum_band
+    // need 'rho(out)' and 'vr (v_h(in) and v_xc(in))'
+    this->pelec->f_en.deband = this->pelec->cal_delta_eband(ucell);
+
     // 1) Call iter_finish() of ESolver_KS
     ESolver_KS<T, Device>::iter_finish(ucell, istep, iter, conv_esolver);