change GlobalC::ucell in dftu.cpp

Author: A-006

source/module_esolver/esolver_ks_lcao.cpp

@@ -883,7 +883,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
                     = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM()->get_DMK_vector();
                 ModuleDFTU::dftu_cal_occup_m(iter, tmp_dm, this->kv, this->p_chgmix->get_mixing_beta(), this->p_hamilt);
             }
-            GlobalC::dftu.cal_energy_correction(istep);
+            GlobalC::dftu.cal_energy_correction(ucell,istep);
         }
         GlobalC::dftu.output();
     }

source/module_hamilt_lcao/module_dftu/dftu.cpp

@@ -209,7 +209,8 @@ void DFTU::init(UnitCell& cell, // unitcell class
     return;
 }
 
-void DFTU::cal_energy_correction(const int istep)
+void DFTU::cal_energy_correction(const UnitCell& ucell,
+                                 const int istep)
 {
     ModuleBase::TITLE("DFTU", "cal_energy_correction");
     ModuleBase::timer::tick("DFTU", "cal_energy_correction");
@@ -221,18 +222,18 @@ void DFTU::cal_energy_correction(const int istep)
     this->EU = 0.0;
     double EU_dc = 0.0;
 
-    for (int T = 0; T < GlobalC::ucell.ntype; T++)
+    for (int T = 0; T < ucell.ntype; T++)
     {
-        const int NL = GlobalC::ucell.atoms[T].nwl + 1;
+        const int NL = ucell.atoms[T].nwl + 1;
         const int LC = orbital_corr[T];
-        for (int I = 0; I < GlobalC::ucell.atoms[T].na; I++)
+        for (int I = 0; I < ucell.atoms[T].na; I++)
         {
             if (LC == -1)
             {
                 continue;
             }
 
-            const int iat = GlobalC::ucell.itia2iat(T, I);
+            const int iat = ucell.itia2iat(T, I);
             const int L = orbital_corr[T];
 
             for (int l = 0; l < NL; l++)
@@ -242,7 +243,7 @@ void DFTU::cal_energy_correction(const int istep)
                     continue;
                 }
 
-                const int N = GlobalC::ucell.atoms[T].l_nchi[l];
+                const int N = ucell.atoms[T].l_nchi[l];
 
                 const int m_tot = 2 * l + 1;
 

source/module_hamilt_lcao/module_dftu/dftu.h

@@ -45,7 +45,7 @@ class DFTU
               );
 
     // calculate the energy correction
-    void cal_energy_correction(const int istep);
+    void cal_energy_correction(const UnitCell& ucell, const int istep);
     double get_energy(){return EU;}
     void uramping_update(); // update U by uramping
     bool u_converged(); // check if U is converged