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Refactor: remove GlobalC::Grid_D in hamilt_lcao #5664

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Merged
merged 3 commits into from
Dec 3, 2024
Merged

Refactor: remove GlobalC::Grid_D in hamilt_lcao #5664

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d4ed255
Refactor: remove GlobalC::Grid_D in hamilt_lcao
YuLiu98 Dec 2, 2024
a98eed0
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
YuLiu98 Dec 2, 2024
bc210bf
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
YuLiu98 Dec 2, 2024
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247 changes: 134 additions & 113 deletions source/module_cell/module_neighbor/sltk_grid.h
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Original file line number Diff line number Diff line change
@@ -1,23 +1,23 @@
#ifndef GRID_H
#define GRID_H

#include <stdexcept>
#include <functional>
#include "sltk_util.h"
#include "module_cell/unitcell.h"
#include "sltk_atom.h"
#include "sltk_atom_input.h"
#include "sltk_util.h"

#include "module_cell/unitcell.h"
#include <unordered_map>
#include <functional>
#include <stdexcept>
#include <tuple>
#include <unordered_map>

typedef std::vector<std::vector<FAtom>> AtomMap;

struct CellSet
{
AtomMap atom_map;
int in_grid[3];
CellSet();
AtomMap atom_map;
int in_grid[3];
CellSet();
};

//==========================================================
Expand All @@ -34,111 +34,132 @@ class Atom_input;

class Grid
{
public:

// Constructors and destructor
// Grid is Global class,so init it with constant number
Grid():test_grid(0){};
Grid(const int &test_grid_in);
virtual ~Grid();

void init(std::ofstream &ofs,
const UnitCell &ucell,
const Atom_input &input);

//2015-05-07
void delete_vector(int i, int j, int k);

//Data
bool pbc; // periodic boundary condition
bool expand_flag;
double sradius2;// searching radius squared
double sradius;// searching radius
double d_minX;// origin of all cells
double d_minY;
double d_minZ;
int cell_nx;
int cell_ny;
int cell_nz;
int layer;

int true_cell_x;
int true_cell_y;
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;
//LiuXh add 2019-07-15
double getD_minX() const {return d_minX;}
double getD_minY() const {return d_minY;}
double getD_minZ() const {return d_minZ;}


int getCellX() const {return cell_nx;}
int getCellY() const {return cell_ny;}
int getCellZ() const {return cell_nz;}
int getTrueCellX() const {return true_cell_x;}
int getTrueCellY() const {return true_cell_y;}
int getTrueCellZ() const {return true_cell_z;}

private:

const int test_grid;
//==========================================================
// MEMBER FUNCTIONS :
// Three Main Steps:
// NAME : setMemberVariables (read in datas from Atom_input,
// init cells.)
// NAME : setBoundaryAdjacent( Consider different situations,
// if not_expand case : nature/periodic boundary
// condition , if expand_case)
//==========================================================
void setMemberVariables(std::ofstream &ofs_in,
const Atom_input &input);

void setBoundaryAdjacent(std::ofstream &ofs_in,
const Atom_input &input);

//==========================================================
void Build_Hash_Table(const UnitCell &ucell, const Atom_input &input);

//==========================================================

void Construct_Adjacent_expand(const int i, const int j, const int k);

void Construct_Adjacent_expand_periodic(const int i,
const int j,
const int k,
FAtom& fatom);

void Construct_Adjacent_begin();
void Construct_Adjacent_nature(
const int i, const int j, const int k, FAtom & fatom1);
void Construct_Adjacent_periodic(
const int i, const int j, const int k, FAtom & fatom1);
void Construct_Adjacent_final(const int i, const int j, const int k, FAtom & fatom1,
const int i2, const int j2, const int k2, FAtom & fatom2);
public:
// Constructors and destructor
// Grid is Global class,so init it with constant number
Grid() : test_grid(0){};
Grid(const int& test_grid_in);
virtual ~Grid();

void init(std::ofstream& ofs, const UnitCell& ucell, const Atom_input& input);

// 2015-05-07
void delete_vector(int i, int j, int k);

// Data
bool pbc; // periodic boundary condition
bool expand_flag;
double sradius2; // searching radius squared
double sradius; // searching radius
double d_minX; // origin of all cells
double d_minY;
double d_minZ;
int cell_nx;
int cell_ny;
int cell_nz;
int layer;

int true_cell_x;
int true_cell_y;
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
{
return d_minX;
}
double getD_minY() const
{
return d_minY;
}
double getD_minZ() const
{
return d_minZ;
}

int getCellX() const
{
return cell_nx;
}
int getCellY() const
{
return cell_ny;
}
int getCellZ() const
{
return cell_nz;
}
int getTrueCellX() const
{
return true_cell_x;
}
int getTrueCellY() const
{
return true_cell_y;
}
int getTrueCellZ() const
{
return true_cell_z;
}

private:
const int test_grid;
//==========================================================
// MEMBER FUNCTIONS :
// Three Main Steps:
// NAME : setMemberVariables (read in datas from Atom_input,
// init cells.)
// NAME : setBoundaryAdjacent( Consider different situations,
// if not_expand case : nature/periodic boundary
// condition , if expand_case)
//==========================================================
void setMemberVariables(std::ofstream& ofs_in, const Atom_input& input);

void setBoundaryAdjacent(std::ofstream& ofs_in, const Atom_input& input);

//==========================================================
void Build_Hash_Table(const UnitCell& ucell, const Atom_input& input);

//==========================================================

void Construct_Adjacent_expand(const int i, const int j, const int k);

void Construct_Adjacent_expand_periodic(const int i, const int j, const int k, FAtom& fatom);

void Construct_Adjacent_begin();
void Construct_Adjacent_nature(const int i, const int j, const int k, FAtom& fatom1);
void Construct_Adjacent_periodic(const int i, const int j, const int k, FAtom& fatom1);
void Construct_Adjacent_final(const int i,
const int j,
const int k,
FAtom& fatom1,
const int i2,
const int j2,
const int k2,
FAtom& fatom2);
};

#endif
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