Add function get_local_pp_energy into ElecState to calculatet the energy contributed by local pseudopotential.

Author: sunliang98

source/module_elecstate/elecstate.h

@@ -155,6 +155,7 @@ class ElecState
     }
 
     double get_dftu_energy();
+    double get_local_pp_energy();
 
 #ifdef __DEEPKS
     double get_deepks_E_delta();

source/module_elecstate/elecstate_energy.cpp

@@ -311,6 +311,8 @@ void ElecState::cal_energies(const int type)
         this->f_en.edftu = get_dftu_energy();
     }
 
+    this->f_en.eion_elec = get_local_pp_energy();
+
 #ifdef __DEEPKS
     // energy from deepks
     if (PARAM.inp.deepks_scf)

source/module_elecstate/elecstate_energy_terms.cpp

@@ -39,6 +39,18 @@ double ElecState::get_dftu_energy()
     return GlobalC::dftu.get_energy();
 }
 
+double ElecState::get_local_pp_energy()
+{
+    double local_pseudopot_energy = 0.;                   // electron-ion interaction energy
+    for (int is = 0; is < PARAM.inp.nspin; ++is)
+    {
+        local_pseudopot_energy += BlasConnector::dot(this->charge->rhopw->nrxx, this->pot->get_fixed_v(), 1, this->charge->rho[is], 1)
+                                * this->charge->rhopw->omega / this->charge->rhopw->nxyz;
+    }
+    Parallel_Reduce::reduce_all(local_pseudopot_energy);
+    return local_pseudopot_energy;
+}
+
 #ifdef __DEEPKS
 double ElecState::get_deepks_E_delta()
 {

source/module_esolver/esolver_ks.cpp

@@ -672,14 +672,6 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
         dkin = p_chgmix->get_dkin(pelec->charge, PARAM.inp.nelec);
     }
 
-    double pseudopot_energy = 0.;                   // electron-ion interaction energy
-    for (int is = 0; is < PARAM.inp.nspin; ++is)
-    {
-        pseudopot_energy += BlasConnector::dot(this->pw_rho->nrxx, this->pelec->pot->get_fixed_v(), 1, pelec->charge->rho[is], 1)
-                                * ucell.omega / this->pw_rho->nxyz;
-    }
-    Parallel_Reduce::reduce_all(pseudopot_energy);
-    this->pelec->f_en.eion_elec = pseudopot_energy;
     this->pelec->print_etot(ucell.magnet,this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, diag_ethr);
 
     // Json, need to be moved to somewhere else