update updateHk funciton parameters

Author: mohanchen

source/module_esolver/lcao_after_scf.cpp

@@ -221,6 +221,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
                                            PARAM.globalv.nlocal,
                                            this->pelec->ekb,
                                            this->pelec->klist->kvec_d,
+                                           this->pelec->klist->isk,
                                            ucell,
                                            orb_,
                                            this->gd,

source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp

@@ -21,6 +21,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
                                                       const int& nlocal,
                                                       const ModuleBase::matrix& ekb,
                                                       const std::vector<ModuleBase::Vector3<double>>& kvec_d,
+                                                      const std::vector<int>& isk, // mohan add 2025-04-01
                                                       const UnitCell& ucell,
                                                       const LCAO_Orbitals& orb,
                                                       const Grid_Driver& GridD,
@@ -337,8 +338,11 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
             for (int ik = 0; ik < nks; ik++)
             {
                 h_tot[ik].create(nlocal, nlocal);
-                p_ham->updateHk(ik);
+
+                p_ham->updateHk(ik, isk[ik]);
+
                 const TK* hk_ptr = p_ham->getHk();
+
                 for (int i = 0; i < ParaV->nloc; i++)
                 {
                     h_mat[ik][i] = hk_ptr[i];

source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h

@@ -37,6 +37,7 @@ class LCAO_Deepks_Interface
                            const int& nlocal,
                            const ModuleBase::matrix& ekb,
                            const std::vector<ModuleBase::Vector3<double>>& kvec_d,
+                           const std::vector<int>& isk, // mohan add 2025-04-01
                            const UnitCell& ucell,
                            const LCAO_Orbitals& orb,
                            const Grid_Driver& GridD,
@@ -51,4 +52,4 @@ class LCAO_Deepks_Interface
 };
 
 #endif
-#endif
+#endif