change ucell in pwdft/VNL_in_pw.cpp

Author: A-006

source/module_elecstate/elecstate_pw.cpp

@@ -263,7 +263,7 @@ void ElecStatePW<T, Device>::add_usrho(const psi::Psi<T, Device>& psi)
         // get |beta>
         if (this->ppcell->nkb > 0)
         {
-            this->ppcell->getvnl(this->ctx, ik, this->vkb);
+            this->ppcell->getvnl(this->ctx, *ucell,ik, this->vkb);
         }
 
         // becp = <beta|psi>

source/module_elecstate/test/elecstate_pw_test.cpp

@@ -115,12 +115,14 @@ std::complex<double>* pseudopot_cell_vnl::get_vkb_data<double>() const
 }
 template <>
 void pseudopot_cell_vnl::getvnl<float, base_device::DEVICE_CPU>(base_device::DEVICE_CPU*,
+                                                                const UnitCell&,
                                                                 int const&,
                                                                 std::complex<float>*) const
 {
 }
 template <>
 void pseudopot_cell_vnl::getvnl<double, base_device::DEVICE_CPU>(base_device::DEVICE_CPU*,
+                                                                 const UnitCell&,
                                                                  int const&,
                                                                  std::complex<double>*) const
 {

source/module_esolver/esolver_ks_pw.cpp

@@ -202,7 +202,7 @@ void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_p
     }
 
     //! init pseudopotential
-    this->ppcell.init(ucell.ntype, &this->sf, this->pw_wfc);
+    this->ppcell.init(ucell.ntype, ucell,&this->sf, this->pw_wfc);
 
     //! initalize local pseudopotential
     this->ppcell.init_vloc(ucell,this->pw_rhod);