change ucell in sto_iter.cpp

Author: A-006

source/module_esolver/esolver_sdft_pw.cpp

@@ -171,6 +171,7 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(UnitCell& ucell, int iste
                               this->psi[0],
                               this->pelec,
                               this->pw_wfc,
+                              ucell,
                               this->stowf,
                               istep,
                               iter,

source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp

@@ -562,6 +562,7 @@ void Stochastic_Iter<T, Device>::sum_stoeband(Stochastic_WF<T, Device>& stowf,
 template <typename T, typename Device>
 void Stochastic_Iter<T, Device>::cal_storho(Stochastic_WF<T, Device>& stowf,
                                              elecstate::ElecStatePW<T, Device>* pes,
+                                             const UnitCell& ucell,
                                              ModulePW::PW_Basis_K* wfc_basis)
 {
     ModuleBase::TITLE("Stochastic_Iter", "cal_storho");
@@ -651,12 +652,12 @@ void Stochastic_Iter<T, Device>::cal_storho(Stochastic_WF<T, Device>& stowf,
 #endif
         for (int ir = 0; ir < nrxx; ++ir)
         {
-            sto_rho[is][ir] /= GlobalC::ucell.omega;
+            sto_rho[is][ir] /= ucell.omega;
             sto_ne += sto_rho[is][ir];
         }
     }
 
-    sto_ne *= GlobalC::ucell.omega / wfc_basis->nxyz;
+    sto_ne *= ucell.omega / wfc_basis->nxyz;
 
 #ifdef __MPI
     MPI_Allreduce(MPI_IN_PLACE, &sto_ne, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);

source/module_hamilt_pw/hamilt_stodft/sto_iter.h

@@ -66,6 +66,7 @@ class Stochastic_Iter
      */
     void cal_storho(Stochastic_WF<T, Device>& stowf,
                     elecstate::ElecStatePW<T, Device>* pes,
+                    const UnitCell& ucell,  
                     ModulePW::PW_Basis_K* wfc_basis);
 
     /**

source/module_hsolver/hsolver_pw_sdft.cpp

@@ -16,6 +16,7 @@ void HSolverPW_SDFT<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
                                       psi::Psi<T>& psi_cpu,
                                       elecstate::ElecState* pes,
                                       ModulePW::PW_Basis_K* wfc_basis,
+                                      const UnitCell& ucell,
                                       Stochastic_WF<T, Device>& stowf,
                                       const int istep,
                                       const int iter,
@@ -141,7 +142,7 @@ void HSolverPW_SDFT<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
         pes_pw->psiToRho(psi);
     }
     // calculate stochastic rho
-    stoiter.cal_storho(stowf, pes_pw, wfc_basis);
+    stoiter.cal_storho(stowf, pes_pw, ucell,wfc_basis);
 
     // will do rho symmetry and energy calculation in esolver
     ModuleBase::timer::tick("HSolverPW_SDFT", "solve");

source/module_hsolver/hsolver_pw_sdft.h

@@ -47,6 +47,7 @@ class HSolverPW_SDFT : public HSolverPW<T, Device>
                psi::Psi<T>& psi_cpu,
                elecstate::ElecState* pes,
                ModulePW::PW_Basis_K* wfc_basis,
+               const UnitCell& ucell,
                Stochastic_WF<T, Device>& stowf,
                const int istep,
                const int iter,