update esolver

mohanchen · Jul 28, 2024 · 5dc5125 · 5dc5125
1 parent 876e20c
commit 5dc5125
Showing 1 changed file with 0 additions and 76 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -37,82 +37,6 @@
 namespace ModuleESolver
 {
 
-template <typename TK, typename TR>
-void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
-{
-    ModuleBase::TITLE("ESolver_KS_LCAO", "set_matrix_grid");
-    ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
-
-    // (1) Find adjacent atoms for each atom.
-    GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL(GlobalV::ofs_running,
-                                                     GlobalV::OUT_LEVEL,
-                                                     GlobalC::ORB.get_rcutmax_Phi(),
-                                                     GlobalC::ucell.infoNL.get_rcutmax_Beta(),
-                                                     GlobalV::GAMMA_ONLY_LOCAL);
-
-    atom_arrange::search(PARAM.inp.search_pbc,
-                         GlobalV::ofs_running,
-                         GlobalC::GridD,
-                         GlobalC::ucell,
-                         GlobalV::SEARCH_RADIUS,
-                         GlobalV::test_atom_input);
-
-    // ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"SEARCH ADJACENT
-    // ATOMS");
-
-    // (3) Periodic condition search for each grid.
-    double dr_uniform = 0.001;
-    std::vector<double> rcuts;
-    std::vector<std::vector<double>> psi_u;
-    std::vector<std::vector<double>> dpsi_u;
-    std::vector<std::vector<double>> d2psi_u;
-
-    Gint_Tools::init_orb(dr_uniform, rcuts, GlobalC::ucell, psi_u, dpsi_u, d2psi_u);
-
-    this->GridT.set_pbc_grid(this->pw_rho->nx,
-                             this->pw_rho->ny,
-                             this->pw_rho->nz,
-                             this->pw_big->bx,
-                             this->pw_big->by,
-                             this->pw_big->bz,
-                             this->pw_big->nbx,
-                             this->pw_big->nby,
-                             this->pw_big->nbz,
-                             this->pw_big->nbxx,
-                             this->pw_big->nbzp_start,
-                             this->pw_big->nbzp,
-                             this->pw_rho->ny,
-                             this->pw_rho->nplane,
-                             this->pw_rho->startz_current,
-                             GlobalC::ucell,
-                             dr_uniform,
-                             rcuts,
-                             psi_u,
-                             dpsi_u,
-                             d2psi_u,
-                             PARAM.inp.nstream);
-    psi_u.clear();
-    psi_u.shrink_to_fit();
-    dpsi_u.clear();
-    dpsi_u.shrink_to_fit();
-    d2psi_u.clear();
-    d2psi_u.shrink_to_fit();
-    // (2)For each atom, calculate the adjacent atoms in different cells
-    // and allocate the space for H(R) and S(R).
-    // If k point is used here, allocate HlocR after atom_arrange.
-    Parallel_Orbitals* pv = &this->ParaV;
-    ra.for_2d(*pv, GlobalV::GAMMA_ONLY_LOCAL);
-    if (!GlobalV::GAMMA_ONLY_LOCAL)
-    {
-        // need to first calculae lgd.
-        // using GridT.init.
-        this->GridT.cal_nnrg(pv);
-    }
-
-    ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
-    return;
-}
-
 template <typename TK, typename TR>
 void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
 {