Refactor: remove GlocalC::ucell in elecstate_energy_terms.cpp

Author: YuLiu98

source/Makefile.Objects

@@ -438,7 +438,6 @@ OBJS_SURCHEM=surchem.o\
     cal_totn.o\
     cal_vcav.o\
     cal_vel.o\
-    corrected_energy.o\
     minimize_cg.o\
     sol_force.o\
 

source/module_elecstate/elecstate_energy_terms.cpp

@@ -26,12 +26,12 @@ double ElecState::get_etot_gatefield()
 
 double ElecState::get_solvent_model_Ael()
 {
-    return GlobalC::solvent_model.cal_Ael(GlobalC::ucell, this->charge->nrxx, this->charge->nxyz);
+    return GlobalC::solvent_model.Ael;
 }
 
 double ElecState::get_solvent_model_Acav()
 {
-    return GlobalC::solvent_model.cal_Acav(GlobalC::ucell, this->charge->nxyz);
+    return GlobalC::solvent_model.Acav;
 }
 
 #ifdef __LCAO

source/module_hamilt_general/module_surchem/CMakeLists.txt

@@ -8,7 +8,6 @@ add_library(
     cal_totn.cpp
     cal_vcav.cpp
     cal_vel.cpp
-    corrected_energy.cpp
     minimize_cg.cpp
     sol_force.cpp
 )

source/module_hamilt_general/module_surchem/cal_vcav.cpp

@@ -116,6 +116,8 @@ void surchem::createcavity(const UnitCell& ucell,
     //-------------------------------------------------------------
     // cavitation energy
     //-------------------------------------------------------------
+    this->Acav = PARAM.inp.tau * qs * ucell.omega / rho_basis->nxyz;
+    Parallel_Reduce::reduce_pool(this->Acav);
 
     // double Ael = cal_Acav(ucell, pwb);
 

source/module_hamilt_general/module_surchem/cal_vel.cpp

@@ -109,7 +109,13 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell& cell,
     }
 
     // calculate Ael
-    // double Ael = cal_Ael(cell, pwb);
+    this->Ael = 0.0;
+    for (int ir = 0; ir < rho_basis->nrxx; ir++)
+    {
+        this->Ael -= TOTN_real[ir] * delta_phi[ir];
+    }
+    Parallel_Reduce::reduce_pool(this->Ael);
+    this->Ael *= cell.omega / rho_basis->nxyz;
 
     // the 2nd item of tmp_Vel
     eps_pot(PS_TOTN_real, Sol_phi, rho_basis, epsilon, epspot);

source/module_hamilt_general/module_surchem/corrected_energy.cpp

@@ -24,6 +24,9 @@ class surchem
     ModuleBase::matrix Vel;
     double qs;
 
+    double Acav;
+    double Ael;
+
     // get atom info
     atom_in GetAtom;