Apply the changes related to force calculation from the develop branch, fixing the memory error bug that occurs during direct cherry-pick.

Author: zgn-26714

source/module_hamilt_pw/hamilt_pwdft/forces.cpp

@@ -37,7 +37,7 @@ class Forces
     void cal_force(UnitCell& ucell,
                    ModuleBase::matrix& force,
                    const elecstate::ElecState& elec,
-                   ModulePW::PW_Basis* rho_basis,
+                   const ModulePW::PW_Basis* rho_basis,
                    ModuleSymmetry::Symmetry* p_symm,
                    Structure_Factor* p_sf,
                    surchem& solvent,
@@ -53,15 +53,15 @@ class Forces
 
     void cal_force_loc(const UnitCell& ucell,
                        ModuleBase::matrix& forcelc,
-                       ModulePW::PW_Basis* rho_basis,
+                       const ModulePW::PW_Basis* rho_basis,
                        const ModuleBase::matrix& vloc,
                        const Charge* const chr);
     void cal_force_ew(const UnitCell& ucell,
                       ModuleBase::matrix& forceion, 
-                      ModulePW::PW_Basis* rho_basis, 
+                      const ModulePW::PW_Basis* rho_basis, 
                       const Structure_Factor* p_sf);
     void cal_force_cc(ModuleBase::matrix& forcecc,
-                      ModulePW::PW_Basis* rho_basis,
+                      const ModulePW::PW_Basis* rho_basis,
                       const Charge* const chr,
                       const bool* numeric,
                       UnitCell& ucell_in);
@@ -96,13 +96,13 @@ class Forces
                       const UnitCell& ucell_in,
                       const psi::Psi<complex<FPTYPE>, Device>* psi_in = nullptr);
     void cal_force_scc(ModuleBase::matrix& forcescc,
-                       ModulePW::PW_Basis* rho_basis,
+                       const ModulePW::PW_Basis* rho_basis,
                        const ModuleBase::matrix& v_current,
                        const bool vnew_exist,
                        const bool* numeric,
                        const UnitCell& ucell_in);
     void cal_force_us(ModuleBase::matrix& forcenl,
-                      ModulePW::PW_Basis* rho_basis,
+                      const ModulePW::PW_Basis* rho_basis,
                       const pseudopot_cell_vnl& ppcell_in,
                       const elecstate::ElecState& elec,
                       const UnitCell& ucell);
@@ -113,7 +113,7 @@ class Forces
                      const FPTYPE* rab,
                      const FPTYPE* rhoc,
                      FPTYPE* drhocg,
-                     ModulePW::PW_Basis* rho_basis,
+                     const ModulePW::PW_Basis* rho_basis,
                      int type,
                      const UnitCell& ucell_in); // used in nonlinear core correction stress
     void deriv_drhoc_scc(const bool& numeric,
@@ -122,7 +122,7 @@ class Forces
                      const FPTYPE* rab,
                      const FPTYPE* rhoc,
                      FPTYPE* drhocg,
-                     ModulePW::PW_Basis* rho_basis,
+                     const ModulePW::PW_Basis* rho_basis,
                      const UnitCell& ucell_in); // used in nonlinear core correction stress
   protected:
     Device* ctx = {};

source/module_hamilt_pw/hamilt_pwdft/forces.h

@@ -31,7 +31,7 @@
 
 template <typename FPTYPE, typename Device>
 void Forces<FPTYPE, Device>::cal_force_cc(ModuleBase::matrix& forcecc,
-                                          ModulePW::PW_Basis* rho_basis,
+                                          const ModulePW::PW_Basis* rho_basis,
                                           const Charge* const chr,
                                           const bool* numeric,
                                            UnitCell& ucell_in)
@@ -239,7 +239,7 @@ void Forces<FPTYPE, Device>::deriv_drhoc
 	const FPTYPE *rab,
 	const FPTYPE *rhoc,
 	FPTYPE *drhocg,
-	ModulePW::PW_Basis* rho_basis,
+	const ModulePW::PW_Basis* rho_basis,
 	int type,
     const UnitCell& ucell_in
 )

source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp

@@ -24,7 +24,7 @@
 
 template <typename FPTYPE, typename Device>
 void Forces<FPTYPE, Device>::cal_force_scc(ModuleBase::matrix& forcescc,
-                                           ModulePW::PW_Basis* rho_basis,
+                                           const ModulePW::PW_Basis* rho_basis,
                                            const ModuleBase::matrix& vnew,
                                            const bool vnew_exist,
                                            const bool* numeric,
@@ -147,7 +147,7 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
                                               const FPTYPE* rab,
                                               const FPTYPE* rhoc,
                                               FPTYPE* drhocg,
-                                              ModulePW::PW_Basis* rho_basis,
+                                              const ModulePW::PW_Basis* rho_basis,
                                               const UnitCell& ucell_in) {
     int igl0 = 0;
     double gx = 0;

source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp

@@ -15,7 +15,7 @@
 // On output: the contribution is added to \(\text{forcenl}\).
 template <typename FPTYPE, typename Device>
 void Forces<FPTYPE, Device>::cal_force_us(ModuleBase::matrix& forcenl,
-                                          ModulePW::PW_Basis* rho_basis,
+                                          const ModulePW::PW_Basis* rho_basis,
                                           const pseudopot_cell_vnl& nlpp,
                                           const elecstate::ElecState& elec,
                                           const UnitCell& ucell)