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YuLiu98YuLiu98
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Refactor: remove GlobalC::Grid_D in hamilt_lcao (deepmodeling#5664)
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10 files changed

+870
-756
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10 files changed

+870
-756
lines changed

‎source/module_cell/module_neighbor/sltk_grid.h

+134-113
Original file line numberDiff line numberDiff line change
@@ -1,23 +1,23 @@
11
#ifndef GRID_H
22
#define GRID_H
33

4-
#include <stdexcept>
5-
#include <functional>
6-
#include "sltk_util.h"
4+
#include "module_cell/unitcell.h"
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#include "sltk_atom.h"
86
#include "sltk_atom_input.h"
7+
#include "sltk_util.h"
98

10-
#include "module_cell/unitcell.h"
11-
#include <unordered_map>
9+
#include <functional>
10+
#include <stdexcept>
1211
#include <tuple>
12+
#include <unordered_map>
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typedef std::vector<std::vector<FAtom>> AtomMap;
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1616
struct CellSet
1717
{
18-
AtomMap atom_map;
19-
int in_grid[3];
20-
CellSet();
18+
AtomMap atom_map;
19+
int in_grid[3];
20+
CellSet();
2121
};
2222

2323
//==========================================================
@@ -34,111 +34,132 @@ class Atom_input;
3434

3535
class Grid
3636
{
37-
public:
38-
39-
// Constructors and destructor
40-
// Grid is Global class,so init it with constant number
41-
Grid():test_grid(0){};
42-
Grid(const int &test_grid_in);
43-
virtual ~Grid();
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45-
void init(std::ofstream &ofs,
46-
const UnitCell &ucell,
47-
const Atom_input &input);
48-
49-
//2015-05-07
50-
void delete_vector(int i, int j, int k);
51-
52-
//Data
53-
bool pbc; // periodic boundary condition
54-
bool expand_flag;
55-
double sradius2;// searching radius squared
56-
double sradius;// searching radius
57-
double d_minX;// origin of all cells
58-
double d_minY;
59-
double d_minZ;
60-
int cell_nx;
61-
int cell_ny;
62-
int cell_nz;
63-
int layer;
64-
65-
int true_cell_x;
66-
int true_cell_y;
67-
int true_cell_z;
68-
69-
std::vector<std::vector<std::vector<CellSet>>> Cell; //dx , dy ,dz is cell number in each direction,respectly.
70-
void delete_Cell() //it will replace by container soon!
71-
{
72-
if (this->init_cell_flag)
73-
{
74-
for (int i = 0;i < this->cell_nx;i++)
75-
{
76-
for (int j = 0;j < this->cell_ny;j++)
77-
{
78-
this->Cell[i][j].clear();
79-
}
80-
}
81-
82-
for (int i = 0;i < this->cell_nx;i++)
83-
{
84-
this->Cell[i].clear();
85-
}
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87-
this->Cell.clear();
88-
this->init_cell_flag = false;
89-
}
90-
}
91-
bool init_cell_flag;
92-
//LiuXh add 2019-07-15
93-
double getD_minX() const {return d_minX;}
94-
double getD_minY() const {return d_minY;}
95-
double getD_minZ() const {return d_minZ;}
96-
97-
98-
int getCellX() const {return cell_nx;}
99-
int getCellY() const {return cell_ny;}
100-
int getCellZ() const {return cell_nz;}
101-
int getTrueCellX() const {return true_cell_x;}
102-
int getTrueCellY() const {return true_cell_y;}
103-
int getTrueCellZ() const {return true_cell_z;}
104-
105-
private:
106-
107-
const int test_grid;
108-
//==========================================================
109-
// MEMBER FUNCTIONS :
110-
// Three Main Steps:
111-
// NAME : setMemberVariables (read in datas from Atom_input,
112-
// init cells.)
113-
// NAME : setBoundaryAdjacent( Consider different situations,
114-
// if not_expand case : nature/periodic boundary
115-
// condition , if expand_case)
116-
//==========================================================
117-
void setMemberVariables(std::ofstream &ofs_in,
118-
const Atom_input &input);
119-
120-
void setBoundaryAdjacent(std::ofstream &ofs_in,
121-
const Atom_input &input);
122-
123-
//==========================================================
124-
void Build_Hash_Table(const UnitCell &ucell, const Atom_input &input);
125-
126-
//==========================================================
127-
128-
void Construct_Adjacent_expand(const int i, const int j, const int k);
129-
130-
void Construct_Adjacent_expand_periodic(const int i,
131-
const int j,
132-
const int k,
133-
FAtom& fatom);
134-
135-
void Construct_Adjacent_begin();
136-
void Construct_Adjacent_nature(
137-
const int i, const int j, const int k, FAtom & fatom1);
138-
void Construct_Adjacent_periodic(
139-
const int i, const int j, const int k, FAtom & fatom1);
140-
void Construct_Adjacent_final(const int i, const int j, const int k, FAtom & fatom1,
141-
const int i2, const int j2, const int k2, FAtom & fatom2);
37+
public:
38+
// Constructors and destructor
39+
// Grid is Global class,so init it with constant number
40+
Grid() : test_grid(0){};
41+
Grid(const int& test_grid_in);
42+
virtual ~Grid();
43+
44+
void init(std::ofstream& ofs, const UnitCell& ucell, const Atom_input& input);
45+
46+
// 2015-05-07
47+
void delete_vector(int i, int j, int k);
48+
49+
// Data
50+
bool pbc; // periodic boundary condition
51+
bool expand_flag;
52+
double sradius2; // searching radius squared
53+
double sradius; // searching radius
54+
double d_minX; // origin of all cells
55+
double d_minY;
56+
double d_minZ;
57+
int cell_nx;
58+
int cell_ny;
59+
int cell_nz;
60+
int layer;
61+
62+
int true_cell_x;
63+
int true_cell_y;
64+
int true_cell_z;
65+
66+
std::vector<std::vector<std::vector<CellSet>>> Cell; // dx , dy ,dz is cell number in each direction,respectly.
67+
void delete_Cell() // it will replace by container soon!
68+
{
69+
if (this->init_cell_flag)
70+
{
71+
for (int i = 0; i < this->cell_nx; i++)
72+
{
73+
for (int j = 0; j < this->cell_ny; j++)
74+
{
75+
this->Cell[i][j].clear();
76+
}
77+
}
78+
79+
for (int i = 0; i < this->cell_nx; i++)
80+
{
81+
this->Cell[i].clear();
82+
}
83+
84+
this->Cell.clear();
85+
this->init_cell_flag = false;
86+
}
87+
}
88+
bool init_cell_flag = false;
89+
// LiuXh add 2019-07-15
90+
double getD_minX() const
91+
{
92+
return d_minX;
93+
}
94+
double getD_minY() const
95+
{
96+
return d_minY;
97+
}
98+
double getD_minZ() const
99+
{
100+
return d_minZ;
101+
}
102+
103+
int getCellX() const
104+
{
105+
return cell_nx;
106+
}
107+
int getCellY() const
108+
{
109+
return cell_ny;
110+
}
111+
int getCellZ() const
112+
{
113+
return cell_nz;
114+
}
115+
int getTrueCellX() const
116+
{
117+
return true_cell_x;
118+
}
119+
int getTrueCellY() const
120+
{
121+
return true_cell_y;
122+
}
123+
int getTrueCellZ() const
124+
{
125+
return true_cell_z;
126+
}
127+
128+
private:
129+
const int test_grid;
130+
//==========================================================
131+
// MEMBER FUNCTIONS :
132+
// Three Main Steps:
133+
// NAME : setMemberVariables (read in datas from Atom_input,
134+
// init cells.)
135+
// NAME : setBoundaryAdjacent( Consider different situations,
136+
// if not_expand case : nature/periodic boundary
137+
// condition , if expand_case)
138+
//==========================================================
139+
void setMemberVariables(std::ofstream& ofs_in, const Atom_input& input);
140+
141+
void setBoundaryAdjacent(std::ofstream& ofs_in, const Atom_input& input);
142+
143+
//==========================================================
144+
void Build_Hash_Table(const UnitCell& ucell, const Atom_input& input);
145+
146+
//==========================================================
147+
148+
void Construct_Adjacent_expand(const int i, const int j, const int k);
149+
150+
void Construct_Adjacent_expand_periodic(const int i, const int j, const int k, FAtom& fatom);
151+
152+
void Construct_Adjacent_begin();
153+
void Construct_Adjacent_nature(const int i, const int j, const int k, FAtom& fatom1);
154+
void Construct_Adjacent_periodic(const int i, const int j, const int k, FAtom& fatom1);
155+
void Construct_Adjacent_final(const int i,
156+
const int j,
157+
const int k,
158+
FAtom& fatom1,
159+
const int i2,
160+
const int j2,
161+
const int k2,
162+
FAtom& fatom2);
142163
};
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#endif

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