fix: nscf error of DFT+U

Author: dyzheng

source/module_hamilt_lcao/module_dftu/dftu.cpp

@@ -199,7 +199,7 @@ void DFTU::init(UnitCell& cell, // unitcell class
         if (GlobalV::init_chg == "file")
         {
             std::stringstream sst;
-            sst << GlobalV::global_out_dir << "onsite.dm";
+            sst << GlobalV::global_readin_dir << "onsite.dm";
             this->read_occup_m(sst.str());
 #ifdef __MPI
             this->local_occup_bcast();

source/module_hamilt_lcao/module_dftu/dftu_pw.cpp

@@ -17,8 +17,11 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr
 {
     ModuleBase::timer::tick("DFTU", "cal_occ_pw");
     this->copy_locale();
-    this->zero_locale();
+    
 
+    if(this->initialed_locale == false)
+    {
+    this->zero_locale();
     if(PARAM.inp.device == "cpu")
     {
         auto* onsite_p = projectors::OnsiteProjector<double, base_device::DEVICE_CPU>::get_instance();
@@ -211,6 +214,28 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr
             Parallel_Reduce::reduce_double_allpool(GlobalV::KPAR, GlobalV::NPROC_IN_POOL, this->locale[iat][target_l][0][1].c, size);
         }
     }
+    }//end if initialed_locale
+    else 
+    {
+        for(int iat = 0; iat < cell.nat; iat++)
+        {
+            const int it = cell.iat2it[iat];
+            const int target_l = this->orbital_corr[it];
+            if(target_l == -1)
+            {
+                continue;
+            }
+            const int fold = GlobalV::NSPIN == 4 ? 4 : 1;
+            const int size = (2 * target_l + 1) * (2 * target_l + 1);
+            //save locale matrix for this iat to uom_array
+            if(this->uom_array.size() != 0)
+            for(int mm=0;mm<size*fold;mm++)
+            {
+                this->uom_array[eff_pot_pw_index[iat]+mm] = this->locale[iat][target_l][0][0].c[mm];
+                if(GlobalV::NSPIN == 2) this->uom_array[eff_pot_pw_index[iat]+mm + locale[iat][target_l][0][0].nr*locale[iat][target_l][0][0].nc] = this->locale[iat][target_l][0][1].c[mm];
+            }
+        }
+    }
     //to test omc method: save locale and reset occupation matrix to target values
     if(mixing_dftu && p_chgmix != nullptr)
     {
@@ -308,7 +333,7 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr
     }
     //print calculated locale to check
     //this->mix_locale(0);
-    initialed_locale = true;
+    initialed_locale = false;
 
     // update effective potential
     ModuleBase::timer::tick("DFTU", "cal_occ_pw");