ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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grid_meshball.h
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1#ifndef GRID_MESHBALL_H
2#define GRID_MESHBALL_H
3
4#include "grid_bigcell.h"
5
7{
8 public:
11 // cartesian coordinates of meshball.
12 std::vector<std::vector<double>> meshball_positions;
13
16
17 protected:
18 // number of meshcells in meshball.
20 // used in index2normal
21 std::vector<int> index_ball;
22 // search each meshcell of this meshball.
23 void init_meshball(void);
24
25 private:
26 // init the meshball radius.
27 double meshball_radius=0.0;
28 // Handle as a truncation function.
29 double deal_with_atom_spillage(const double* pos);
30
31};
32#endif
Definition grid_bigcell.h:10
Definition grid_meshball.h:7
~Grid_MeshBall()
Definition grid_meshball.cpp:9
std::vector< std::vector< double > > meshball_positions
Definition grid_meshball.h:12
void init_meshball(void)
Definition grid_meshball.cpp:13
double meshball_radius
Definition grid_meshball.h:27
Grid_MeshBall()
Definition grid_meshball.cpp:5
int meshball_ncells
Definition grid_meshball.h:19
std::vector< int > index_ball
Definition grid_meshball.h:21
double deal_with_atom_spillage(const double *pos)
Definition grid_meshball.cpp:113
Grid_MeshBall & operator=(Grid_MeshBall &&rhs)=default
move operator for the next ESolver to directly use its infomation