fix bugs

Author: dzzz2001

source/module_esolver/lcao_before_scf.cpp

@@ -60,6 +60,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                          PARAM.inp.test_atom_input);
 
     //! 4) initialize NAO basis set 
+#ifndef __NEW_GINT
     double dr_uniform = 0.001;
     std::vector<double> rcuts;
     std::vector<std::vector<double>> psi_u;
@@ -69,7 +70,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     Gint_Tools::init_orb(dr_uniform, rcuts, ucell, orb_, psi_u, dpsi_u, d2psi_u);
 
     //! 5) set periodic boundary conditions
-#ifndef __NEW_GINT
     this->GridT.set_pbc_grid(this->pw_rho->nx,
                              this->pw_rho->ny,
                              this->pw_rho->nz,

source/module_hamilt_lcao/module_gint/gint_k.h

@@ -67,7 +67,7 @@ class Gint_k : public Gint {
             Abfs::Vector3_Order<int>,
             std::map<size_t, std::map<size_t, std::complex<double>>>>&
             pvdpR_soc_sparseMatrix,
-        LCAO_HS_Arrays& HS_arrays,
+        LCAO_HS_Arrays& HS_Arrays,
         const Parallel_Orbitals* pv);
 
     void cal_dvlocal_R_sparseMatrix(const int& current_spin,

source/module_hamilt_lcao/module_gint/grid_technique.cpp

@@ -122,7 +122,7 @@ void Grid_Technique::set_pbc_grid(const int& ncx_in,
     this->cal_trace_lo(ucell);
 #if ((defined __CUDA) /* || (defined __ROCM) */)
     if (PARAM.inp.device == "gpu") {
-        // this->init_gpu_gint_variables(ucell, num_stream);
+        this->init_gpu_gint_variables(ucell, num_stream);
     }
 #endif