change ucell in the charge

Author: A-006

source/module_elecstate/magnetism.cpp

@@ -69,8 +69,8 @@ void Magnetism::compute_magnetization(const double& omega,
         Parallel_Reduce::reduce_pool(this->tot_magnetization_nc, 3);
         Parallel_Reduce::reduce_pool(this->abs_magnetization);
 #endif
-		for(int i=0;i<3;i++)this->tot_magnetization_nc[i] *= elecstate::get_ucell_omega() / nxyz;
-		this->abs_magnetization *= elecstate::get_ucell_omega() / nxyz;
+		for(int i=0;i<3;i++)this->tot_magnetization_nc[i] *= omega/ nxyz;
+		this->abs_magnetization *= omega/ nxyz;
 		GlobalV::ofs_running<<"total magnetism (Bohr mag/cell)"<<'\t'<<this->tot_magnetization_nc[0]<<'\t'<<this->tot_magnetization_nc[1]<<'\t'<<this->tot_magnetization_nc[2]<<'\n';
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"absolute magnetism (Bohr mag/cell)",this->abs_magnetization);
 	}

source/module_elecstate/module_charge/charge.cpp

@@ -218,7 +218,7 @@ double Charge::sum_rho() const
     }
 
     // multiply the sum of charge density by a factor
-    sum_rho *= elecstate::get_ucell_omega() / static_cast<double>(this->rhopw->nxyz);
+    sum_rho *= *this->omega / static_cast<double>(this->rhopw->nxyz);
 
 #ifdef __MPI
     Parallel_Reduce::reduce_pool(sum_rho);
@@ -722,7 +722,7 @@ double Charge::cal_rho2ne(const double* rho_in) const
 #ifdef __MPI
     Parallel_Reduce::reduce_pool(ne);
 #endif
-    ne = ne * elecstate::get_ucell_omega() / (double)this->rhopw->nxyz;
+    ne = ne * *this->omega / (double)this->rhopw->nxyz;
 
     return ne;
 }

source/module_elecstate/module_charge/charge.h

@@ -149,6 +149,7 @@ class Charge
 
     void destroy();    // free arrays  liuyu 2023-03-12
 
+    double* omega = nullptr; // omega for non-linear core correction
     bool allocate_rho;
 
     bool allocate_rho_final_scf; // LiuXh add 20180606

source/module_elecstate/module_charge/charge_init.cpp

@@ -29,7 +29,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                       const void* wfcpw)
 {
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "init_chg", PARAM.inp.init_chg);
-
+    this->omega = &ucell.omega;
     std::cout << " START CHARGE      : " << PARAM.inp.init_chg << std::endl;
     bool read_error = false;
     if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto")

source/module_esolver/esolver_ks.cpp

@@ -548,11 +548,11 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
     }
 
     // compute magnetization, only for LSDA(spin==2)
-    ucell.magnet.compute_magnetization(this->pelec->charge->nrxx,
+    ucell.magnet.compute_magnetization(ucell.omega,
+                                       this->pelec->charge->nrxx,
                                        this->pelec->charge->nxyz,
                                        this->pelec->charge->rho,
-                                       this->pelec->nelec_spin.data(),
-                                       ucell.omega);
+                                       this->pelec->nelec_spin.data());
 
     if (GlobalV::MY_STOGROUP == 0)
     {