Refactor: replace pvpr with hcontainer (#5490)

* replace pvpr in gint_k with hcontainer

* replace pvpr with hcontainer in gpu code of gint_vl

* replace pvpr with hcontainer in cal_dh

* delete some unused function and variables

* small change

* fix mpi compiling error

* Update some comment of base_matrix.h

* fix an error

* small fix

---------

Co-authored-by: Mohan Chen <[email protected]>

Author: dzzz2001

source/Makefile.Objects

@@ -582,7 +582,6 @@ OBJS_LCAO=evolve_elec.o\
       LCAO_set_fs.o\
       LCAO_set_st.o\
       LCAO_nl_mu.o\
-      LCAO_nnr.o\
       LCAO_set_zero.o\
       LCAO_allocate.o\
       LCAO_set_mat2d.o\

source/module_esolver/set_matrix_grid.cpp

@@ -68,6 +68,7 @@ void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
                              this->pw_rho->nplane,
                              this->pw_rho->startz_current,
                              GlobalC::ucell,
+                             GlobalC::GridD,
                              dr_uniform,
                              rcuts,
                              psi_u,
@@ -85,14 +86,7 @@ void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
     // and allocate the space for H(R) and S(R).
     // If k point is used here, allocate HlocR after atom_arrange.
     ra.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
-
-    if (!PARAM.globalv.gamma_only_local)
-    {
-        // need to first calculae lgd.
-        // using GridT.init.
-        this->GridT.cal_nnrg(&this->pv, orb_.cutoffs());
-    }
-
+    
     ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
     return;
 }

source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt

@@ -27,7 +27,6 @@ if(ENABLE_LCAO)
         spar_hsr.cpp
         spar_st.cpp
         spar_u.cpp
-        LCAO_nnr.cpp
 		LCAO_set_fs.cpp
 		LCAO_set_st.cpp
 		LCAO_nl_mu.cpp	

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nnr.cpp

@@ -255,8 +255,6 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                 // reset spin index and real space Hamiltonian matrix
                 int start_spin = -1;
                 GK_in->reset_spin(start_spin);
-                GK_in->destroy_pvpR();
-                GK_in->allocate_pvpR();
             }
         }