Merge branch 'develop' into ucell10

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_fp.cpp

@@ -281,7 +281,7 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
             this->pw_rhod->collect_uniqgg();
         }
 
-        this->p_locpp->init_vloc(this->pw_rhod);
+        this->p_locpp->init_vloc(ucell,this->pw_rhod);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
         this->pelec->omega = ucell.omega;

source/module_esolver/esolver_ks_lcao.cpp

@@ -197,7 +197,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     }
 
     // 8) initialize ppcell
-    this->ppcell.init_vloc(this->pw_rho);
+    this->ppcell.init_vloc(ucell,this->pw_rho);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
     // 9) inititlize the charge density

source/module_esolver/esolver_ks_lcaopw.cpp

@@ -62,9 +62,9 @@ namespace ModuleESolver
     }
 
     template <typename T>
-    void ESolver_KS_LIP<T>::allocate_hamilt()
+    void ESolver_KS_LIP<T>::allocate_hamilt(const UnitCell& ucell)
     {
-        this->p_hamilt = new hamilt::HamiltLIP<T>(this->pelec->pot, this->pw_wfc, &this->kv, &this->ppcell
+        this->p_hamilt = new hamilt::HamiltLIP<T>(this->pelec->pot, this->pw_wfc, &this->kv, &this->ppcell, &ucell
 #ifdef __EXX
             , *this->exx_lip
 #endif

source/module_esolver/esolver_ks_lcaopw.h

@@ -33,7 +33,7 @@ namespace ModuleESolver
                                            const int iter,
                                            const double ethr) override;
 
-        virtual void allocate_hamilt() override;
+        virtual void allocate_hamilt(const UnitCell& ucell) override;
         virtual void deallocate_hamilt() override;
 
 #ifdef __EXX

source/module_esolver/esolver_ks_pw.cpp

@@ -115,9 +115,9 @@ ESolver_KS_PW<T, Device>::~ESolver_KS_PW()
 }
 
 template <typename T, typename Device>
-void ESolver_KS_PW<T, Device>::allocate_hamilt()
+void ESolver_KS_PW<T, Device>::allocate_hamilt(const UnitCell& ucell)
 {
-    this->p_hamilt = new hamilt::HamiltPW<T, Device>(this->pelec->pot, this->pw_wfc, &this->kv, &this->ppcell);
+    this->p_hamilt = new hamilt::HamiltPW<T, Device>(this->pelec->pot, this->pw_wfc, &this->kv, &this->ppcell, &ucell);
 }
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::deallocate_hamilt()
@@ -202,10 +202,10 @@ 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,&this->sf, this->pw_wfc);
 
     //! initalize local pseudopotential
-    this->ppcell.init_vloc(this->pw_rhod);
+    this->ppcell.init_vloc(ucell,this->pw_rhod);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
     //! Initalize non-local pseudopotential
@@ -280,7 +280,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     this->deallocate_hamilt();
 
     // allocate HamiltPW
-    this->allocate_hamilt();
+    this->allocate_hamilt(ucell);
 
     //----------------------------------------------------------
     // about vdw, jiyy add vdwd3 and linpz add vdwd2
@@ -623,7 +623,8 @@ void ESolver_KS_PW<T, Device>::cal_force(UnitCell& ucell, ModuleBase::matrix& fo
                            : reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi);
 
     // Calculate forces
-    ff.cal_force(force,
+    ff.cal_force(ucell,
+                 force,
                  *this->pelec,
                  this->pw_rhod,
                  &ucell.symm,

source/module_esolver/esolver_ks_pw.h

@@ -46,7 +46,7 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
 
     virtual void hamilt2density_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
-    virtual void allocate_hamilt();
+    virtual void allocate_hamilt(const UnitCell& ucell);
     virtual void deallocate_hamilt();
 
     //! hide the psi in ESolver_KS for tmp use

source/module_esolver/esolver_of.cpp

@@ -112,7 +112,7 @@ void ESolver_OF::before_all_runners(UnitCell& ucell, const Input_para& inp)
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS");
 
     // initialize local pseudopotential
-    this->locpp.init_vloc(pw_rho);
+    this->locpp.init_vloc(ucell,pw_rho);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
 
@@ -538,7 +538,7 @@ double ESolver_OF::cal_energy()
 void ESolver_OF::cal_force(UnitCell& ucell, ModuleBase::matrix& force)
 {
     Forces<double> ff(ucell.nat);
-    ff.cal_force(force, *pelec, this->pw_rho, &ucell.symm, &sf, &this->locpp);
+    ff.cal_force(ucell,force, *pelec, this->pw_rho, &ucell.symm, &sf, &this->locpp);
 }
 
 /**

source/module_esolver/esolver_sdft_pw.cpp

@@ -100,6 +100,7 @@ void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
                                                          this->pw_wfc,
                                                          &this->kv,
                                                          &this->ppcell,
+                                                         &ucell, 
                                                          PARAM.globalv.npol,
                                                          &this->stoche.emin_sto,
                                                          &this->stoche.emax_sto);
@@ -166,7 +167,8 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(UnitCell& ucell, int iste
                                                            hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR,
                                                            hsolver::DiagoIterAssist<T, Device>::need_subspace);
 
-    hsolver_pw_sdft_obj.solve(this->p_hamilt,
+    hsolver_pw_sdft_obj.solve(ucell,
+                              this->p_hamilt,
                               this->kspw_psi[0],
                               this->psi[0],
                               this->pelec,