Refactor: remove GlobalC::GridD (#5720)

* Refactor: dd TITLE and timer::tick for esolver

* Refactor: remove GlobalC::GridD

* convert tool_title.cpp

* remove useless destructor and flag to enable the default move assignment

---------

Co-authored-by: maki49 <1579492865@qq.com>

source/module_base/tool_title.cpp

@@ -19,7 +19,7 @@ void TITLE(const std::string &class_name,const std::string &function_name,const
 {
     if (disable)
     {
-        return;//no output
+        return; // no output
     }
 #ifdef __NORMAL
     std::cout<<" ==> "<<class_name<<"::"<<function_name<<"\t"
@@ -39,7 +39,7 @@ void TITLE(std::ofstream &ofs,const std::string &class_name,const std::string &f
 {
     if (disable)
     {
-        return;//no output
+        return; // no output
     }
 #ifdef __NORMAL
     std::cout<<"\n\n ==> "<<class_name<<"::"<<function_name<<"\t"

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -162,30 +162,4 @@ void atom_arrange::search(
     }
 
     return;
-}
-
-
-//2015-05-07
-void atom_arrange::delete_vector(
-	std::ofstream &ofs_in,
-	const bool pbc_flag, // GlobalV::SEARCH_PBC
-	Grid_Driver &grid_d, 
-	const UnitCell &ucell, 
-	const double &search_radius_bohr, 
-	const int &test_atom_in)
-{
-	const double radius_lat0unit2 = search_radius_bohr / ucell.lat0;
-
-	Atom_input at2(
-		ofs_in,
-		ucell, 
-		ucell.nat, 
-		ucell.ntype, 
-		pbc_flag, 
-		radius_lat0unit2, 
-		test_atom_in);
-
-	grid_d.delete_vector(at2.getGrid_layerX_minus(),at2.getGrid_layerY_minus(),at2.getGrid_layerZ_minus());
-
-	grid_d.delete_Cell();
-}
+}

source/module_cell/module_neighbor/sltk_atom_arrange.h

@@ -30,17 +30,6 @@ class atom_arrange
 		const double& rcutmax_Beta, 
 		const bool gamma_only_local);
 
-	//2015-05-07
-	static void delete_vector(
-		std::ofstream &ofs_in,
-		const bool pbc_flag,
-		Grid_Driver &grid_d, 
-		const UnitCell &ucell, 
-		const double &search_radius_bohr, 
-		const int &test_atom_in);
-
-private:
-
 };
 
 #endif

source/module_cell/module_neighbor/sltk_grid.cpp

@@ -16,20 +16,9 @@ CellSet::CellSet()
     in_grid[2] = 0;
 }
 
-Grid::Grid(const int& test_grid_in) : test_grid(test_grid_in)
-{
-    //	ModuleBase::TITLE("Grid","Grid");
-    //----------------------------------------------------------
-    // EXPLAIN : init_cell_flag (use this flag in case memory
-    // leak)
-    //----------------------------------------------------------
-    init_cell_flag = false;
-}
+Grid::Grid(const int& test_grid_in) : test_grid(test_grid_in) {}
 
-Grid::~Grid()
-{
-    this->delete_Cell();
-}
+Grid::~Grid() {}
 
 void Grid::init(std::ofstream& ofs_in, const UnitCell& ucell, const Atom_input& input)
 {
@@ -49,7 +38,6 @@ void Grid::setMemberVariables(std::ofstream& ofs_in, //  output data to ofs
 {
     ModuleBase::TITLE("SLTK_Grid", "setMemberVariables");
 
-    this->delete_Cell();
     // mohan add 2010-09-05
     // AdjacentSet::call_times = 0;
 
@@ -96,8 +84,6 @@ void Grid::setMemberVariables(std::ofstream& ofs_in, //  output data to ofs
             Cell[i][j].resize(cell_nz);
         }
     }
-    this->init_cell_flag = true;
-
     this->true_cell_x = input.getGrid_layerX_minus();
     this->true_cell_y = input.getGrid_layerY_minus();
     this->true_cell_z = input.getGrid_layerZ_minus();
@@ -508,14 +494,3 @@ void Grid::Construct_Adjacent_final(const int i,
         fatom1.addAdjacent(fatom2);
     }
 }
-// 2015-05-07
-void Grid::delete_vector(int i, int j, int k)
-{
-    if (expand_flag)
-    {
-        if (this->pbc)
-        {
-            this->Cell[i][j][k].atom_map.clear();
-        }
-    }
-}

source/module_cell/module_neighbor/sltk_grid.h

@@ -41,10 +41,9 @@ class Grid
     Grid(const int& test_grid_in);
     virtual ~Grid();
 
-    void init(std::ofstream& ofs, const UnitCell& ucell, const Atom_input& input);
+    Grid& operator=(Grid&&) = default;
 
-    // 2015-05-07
-    void delete_vector(int i, int j, int k);
+    void init(std::ofstream& ofs, const UnitCell& ucell, const Atom_input& input);
 
     // Data
     bool pbc; // periodic boundary condition
@@ -64,28 +63,7 @@ class Grid
     int true_cell_z;
 
     std::vector<std::vector<std::vector<CellSet>>> Cell; // dx , dy ,dz is cell number in each direction,respectly.
-    void delete_Cell()                                   // it will replace by container soon!
-    {
-        if (this->init_cell_flag)
-        {
-            for (int i = 0; i < this->cell_nx; i++)
-            {
-                for (int j = 0; j < this->cell_ny; j++)
-                {
-                    this->Cell[i][j].clear();
-                }
-            }
-
-            for (int i = 0; i < this->cell_nx; i++)
-            {
-                this->Cell[i].clear();
-            }
-
-            this->Cell.clear();
-            this->init_cell_flag = false;
-        }
-    }
-    bool init_cell_flag = false;
+
     // LiuXh add 2019-07-15
     double getD_minX() const
     {
@@ -125,8 +103,8 @@ class Grid
         return true_cell_z;
     }
 
-  private:
-    const int test_grid;
+private:
+    int test_grid = 0;
     //==========================================================
     // MEMBER FUNCTIONS :
     // Three Main Steps:

source/module_cell/module_neighbor/sltk_grid_driver.cpp

@@ -8,10 +8,6 @@
 #include <omp.h>
 #endif
 
-namespace GlobalC
-{
-Grid_Driver GridD;
-}
 Grid_Driver::Grid_Driver(
 	const int &test_d_in, 
 	const int &test_grid_in)

source/module_cell/module_neighbor/sltk_grid_driver.h

@@ -55,6 +55,8 @@ class Grid_Driver : public Grid
 
     ~Grid_Driver();
 
+    Grid_Driver& operator=(Grid_Driver&&) = default;
+
     //==========================================================
     // EXPLAIN FOR default parameter `adjs = nullptr`
     //
@@ -103,7 +105,7 @@ class Grid_Driver : public Grid
   private:
     mutable AdjacentAtomInfo adj_info;
 
-    const int test_deconstructor; // caoyu reconst 2021-05-24
+    int test_deconstructor = 0;
 
     //==========================================================
     // MEMBER FUNCTIONS :
@@ -125,9 +127,4 @@ class Grid_Driver : public Grid
                                                         const short box_y,
                                                         const short box_z) const;
 };
-
-namespace GlobalC
-{
-extern Grid_Driver GridD;
-}
 #endif

source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp

@@ -52,7 +52,6 @@ Magnetism::~Magnetism()
 void SetGlobalV()
 {
     PARAM.input.test_grid = false;
-    PARAM.input.test_deconstructor = false;
 }
 
 class SltkAtomArrangeTest : public testing::Test

source/module_cell/module_neighbor/test/sltk_grid_test.cpp

@@ -84,7 +84,6 @@ TEST_F(SltkGridTest, Init)
     Atom_input Atom_inp(ofs, *ucell, ucell->nat, ucell->ntype, pbc, radius, test_atom_in);
     Grid LatGrid(PARAM.input.test_grid);
     LatGrid.init(ofs, *ucell, Atom_inp);
-    EXPECT_TRUE(LatGrid.init_cell_flag);
     EXPECT_EQ(LatGrid.getCellX(), 11);
     EXPECT_EQ(LatGrid.getCellY(), 11);
     EXPECT_EQ(LatGrid.getCellZ(), 11);
@@ -126,9 +125,6 @@ TEST_F(SltkGridTest, InitSmall)
     EXPECT_EQ(LatGrid.cell_nx, 4);
     EXPECT_EQ(LatGrid.cell_ny, 4);
     EXPECT_EQ(LatGrid.cell_nz, 4);
-    // init cell flag
-    EXPECT_TRUE(LatGrid.init_cell_flag);
-
     ofs.close();
     remove("test.out");
 }

source/module_elecstate/module_dm/test/test_dm_R_init.cpp

@@ -100,7 +100,7 @@ class DMTest : public testing::Test
 #endif
 };
 
-// test for construct DMR from GlobalC::GridD and UnitCell
+// test for construct DMR from GridD and UnitCell
 TEST_F(DMTest, DMInit1)
 {
     // initalize a kvectors

source/module_esolver/esolver_fp.cpp

@@ -129,6 +129,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
 //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
 void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_FP", "after_scf");
+
     // 0) output convergence information
     ModuleIO::output_convergence_after_scf(this->conv_esolver, this->pelec->f_en.etot);
 

source/module_esolver/esolver_gets.cpp

@@ -94,23 +94,25 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
                                             ucell.infoNL.get_rcutmax_Beta(),
                                             PARAM.globalv.gamma_only_local);
 
+    Grid_Driver gd;
+
     atom_arrange::search(PARAM.inp.search_pbc,
                          GlobalV::ofs_running,
-                         GlobalC::GridD,
+                         gd,
                          ucell,
                          search_radius,
                          PARAM.inp.test_atom_input);
 
     Record_adj RA;
-    RA.for_2d(ucell, GlobalC::GridD, this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
+    RA.for_2d(ucell, gd, this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
 
     if (this->p_hamilt == nullptr)
     {
         if (PARAM.inp.nspin == 4)
         {
             this->p_hamilt
                 = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(ucell,
-                                                                                     GlobalC::GridD,
+                                                                                     gd,
                                                                                      &this->pv,
                                                                                      this->kv,
                                                                                      *(two_center_bundle_.overlap_orb),
@@ -121,7 +123,7 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
         else
         {
             this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(ucell,
-                                                                                  GlobalC::GridD,
+                                                                                  gd,
                                                                                   &this->pv,
                                                                                   this->kv,
                                                                                   *(two_center_bundle_.overlap_orb),
@@ -132,13 +134,13 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
 
     const std::string fn = PARAM.globalv.global_out_dir + "SR.csr";
     std::cout << " The file is saved in " << fn << std::endl;
-    ModuleIO::output_SR(pv, GlobalC::GridD, this->p_hamilt, fn);
+    ModuleIO::output_SR(pv, gd, this->p_hamilt, fn);
 
     if (PARAM.inp.out_mat_r)
     {
         cal_r_overlap_R r_matrix;
         r_matrix.init(ucell,pv, orb_);
-        r_matrix.out_rR(ucell,istep);
+        r_matrix.out_rR(ucell, gd, istep);
     }
 
     ModuleBase::timer::tick("ESolver_GetS", "runner");

source/module_esolver/esolver_ks.cpp

@@ -427,9 +427,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     ModuleBase::timer::tick(this->classname, "runner");
 
     // 2) before_scf (electronic iteration loops)
-    ModuleBase::timer::tick(this->classname, "before_scf");
     this->before_scf(ucell, istep);
-    ModuleBase::timer::tick(this->classname, "before_scf");
 
     // 3) write charge density
     if (PARAM.inp.dm_to_rho)
@@ -468,9 +466,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     } // end scf iterations
 
     // 9) after scf
-    ModuleBase::timer::tick(this->classname, "after_scf");
     this->after_scf(ucell, istep);
-    ModuleBase::timer::tick(this->classname, "after_scf");
 
     ModuleBase::timer::tick(this->classname, "runner");
     return;
@@ -740,6 +736,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_KS", "after_scf");
+
     // 1) call after_scf() of ESolver_FP
     ESolver_FP::after_scf(ucell, istep);