change ucell in module_rmdft

Author: A-006

source/module_rdmft/rdmft_pot.cpp

@@ -55,7 +55,7 @@ void RDMFT<TK, TR>::cal_V_TV()
         hsk_TV,
         kv->kvec_d,
         HR_TV,
-        &GlobalC::ucell,
+        ucell,
         orb->cutoffs(),
         &GlobalC::GridD,
         two_center_bundle->kinetic_orb.get()
@@ -65,7 +65,7 @@ void RDMFT<TK, TR>::cal_V_TV()
         hsk_TV,
         kv->kvec_d,
         HR_TV,
-        &GlobalC::ucell,
+        ucell,
         orb->cutoffs(),
         &GlobalC::GridD,
         two_center_bundle->overlap_orb_beta.get()
@@ -79,7 +79,7 @@ void RDMFT<TK, TR>::cal_V_TV()
             kv->kvec_d,
             this->pelec->pot,
             HR_TV,
-            &GlobalC::ucell,
+            ucell,
             orb->cutoffs(),
             &GlobalC::GridD,
             nspin,
@@ -98,7 +98,7 @@ void RDMFT<TK, TR>::cal_V_TV()
             kv->kvec_d,
             this->pelec->pot,
             HR_TV,
-            &GlobalC::ucell,
+            ucell,
             orb->cutoffs(),
             &GlobalC::GridD,
             nspin,
@@ -131,7 +131,7 @@ void RDMFT<TK, TR>::cal_V_hartree()
             kv->kvec_d,
             this->pelec->pot,
             HR_hartree,
-            &GlobalC::ucell,
+            ucell,
             orb->cutoffs(),
             &GlobalC::GridD,
             nspin,
@@ -151,7 +151,7 @@ void RDMFT<TK, TR>::cal_V_hartree()
             kv->kvec_d,
             this->pelec->pot,
             HR_hartree,
-            &GlobalC::ucell,
+            ucell,
             orb->cutoffs(),
             &GlobalC::GridD,
             nspin,
@@ -182,7 +182,7 @@ void RDMFT<TK, TR>::cal_V_XC()
 
     // elecstate::DensityMatrix<TK, double> DM_test(ParaV, nspin, kv->kvec_d, nk_total);
     // elecstate::cal_dm_psi(ParaV, wg, wfc, DM_test);
-    // DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
+    // DM_test.init_DMR(&GlobalC::GridD, ucell);
     // DM_test.cal_DMR();
 
     // // compare DM_XC and DM get in update_charge(or ABACUS)
@@ -215,7 +215,7 @@ void RDMFT<TK, TR>::cal_V_XC()
                 kv->kvec_d,
                 this->pelec->pot,
                 HR_dft_XC,
-                &GlobalC::ucell,
+                ucell,
                 orb->cutoffs(),
                 &GlobalC::GridD,
                 nspin,
@@ -237,7 +237,7 @@ void RDMFT<TK, TR>::cal_V_XC()
                 kv->kvec_d,
                 this->pelec->pot,
                 HR_dft_XC,
-                &GlobalC::ucell,
+                ucell,
                 orb->cutoffs(),
                 &GlobalC::GridD,
                 nspin,

source/module_rdmft/update_state_rdmft.cpp

@@ -94,7 +94,7 @@ void RDMFT<TK, TR>::update_charge()
         // calculate DMK and DMR
         elecstate::DensityMatrix<TK, double> DM_gamma_only(ParaV, nspin);
         elecstate::cal_dm_psi(ParaV, wg, wfc, DM_gamma_only);
-        DM_gamma_only.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
+        DM_gamma_only.init_DMR(&GlobalC::GridD, ucell);
         DM_gamma_only.cal_DMR();
 
         for (int is = 0; is < nspin; is++)
@@ -124,7 +124,7 @@ void RDMFT<TK, TR>::update_charge()
         // calculate DMK and DMR
         elecstate::DensityMatrix<TK, double> DM(ParaV, nspin, kv->kvec_d, nk_total);
         elecstate::cal_dm_psi(ParaV, wg, wfc, DM);
-        DM.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
+        DM.init_DMR(&GlobalC::GridD, ucell);
         DM.cal_DMR();
 
         for (int is = 0; is < nspin; is++)