Grid_Driver Class Reference

#include <sltk_grid_driver.h>

Inheritance diagram for Grid_Driver:

Collaboration diagram for Grid_Driver:

Public Member Functions
	Grid_Driver ()
	Grid_Driver (const int &test_d_in, const int &test_grid_in)
	~Grid_Driver ()
Grid_Driver &	operator= (Grid_Driver &&)=default
void	Find_atom (const UnitCell &ucell, const int ntype, const int nnumber, AdjacentAtomInfo *adjs=nullptr) const
void	Find_atom (const UnitCell &ucell, const ModuleBase::Vector3< double > &cartesian_posi, const int &ntype, const int &nnumber, AdjacentAtomInfo *adjs=nullptr) const
const int &	getAdjacentNum () const
const int &	getType (const int i) const
const int &	getNatom (const int i) const
const ModuleBase::Vector3< double > &	getAdjacentTau (const int i) const
const ModuleBase::Vector3< int > &	getBox (const int i) const
Public Member Functions inherited from Grid
	Grid ()
	Grid (const int &test_grid_in)
virtual	~Grid ()
Grid &	operator= (Grid &&)=default
void	init (std::ofstream &ofs, const UnitCell &ucell, const double radius_in, const bool boundary=true)
void	getBox (int &bx, int &by, int &bz, const double &x, const double &y, const double &z)
void	clear_atoms ()
void	clear_adj_info ()
int	getGlayerX () const
int	getGlayerY () const
int	getGlayerZ () const
int	getGlayerX_minus () const
int	getGlayerY_minus () const
int	getGlayerZ_minus () const
void	initGrid (const int fftdim, const int ndata, const std::string *cell, const double *a, const torch::Device device, double *volume)

Private Attributes
AdjacentAtomInfo	adj_info
bool	test_deconstructor

Additional Inherited Members
Public Attributes inherited from Grid
bool	pbc =false
double	sradius2 =0.0
double	sradius =0.0
double	x_min =0.0
double	y_min =0.0
double	z_min =0.0
double	x_max =0.0
double	y_max =0.0
double	z_max =0.0
double	box_edge_length =0.0
int	box_nx =0
int	box_ny =0
int	box_nz =0
std::vector< std::vector< std::vector< AtomMap > > >	atoms_in_box
std::vector< std::vector< std::vector< FAtom * > > >	all_adj_info
std::vector< std::vector< torch::Tensor > >	fft_grid
std::vector< torch::Tensor >	fft_gg

Constructor & Destructor Documentation

Grid_Driver() [1/2]

Grid_Driver::Grid_Driver ( )

inline

Grid_Driver() [2/2]

Grid_Driver::Grid_Driver	(	const int &	test_d_in,
		const int &	test_grid_in
	)

~Grid_Driver()

Grid_Driver::~Grid_Driver

(

)

Member Function Documentation

Find_atom() [1/2]

void Grid_Driver::Find_atom	(	const UnitCell &	ucell,
		const int	ntype,
		const int	nnumber,
		AdjacentAtomInfo *	adjs = nullptr
	)		const

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Find_atom() [2/2]

void Grid_Driver::Find_atom	(	const UnitCell &	ucell,
		const ModuleBase::Vector3< double > &	cartesian_posi,
		const int &	ntype,
		const int &	nnumber,
		AdjacentAtomInfo *	adjs = nullptr
	)		const

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getAdjacentNum()

const int & Grid_Driver::getAdjacentNum ( ) const

inline

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getAdjacentTau()

const ModuleBase::Vector3< double > & Grid_Driver::getAdjacentTau ( const int  i ) const

inline

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getBox()

const ModuleBase::Vector3< int > & Grid_Driver::getBox ( const int  i ) const

inline

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getNatom()

const int & Grid_Driver::getNatom ( const int  i ) const

inline

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getType()

const int & Grid_Driver::getType ( const int  i ) const

inline

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operator=()

Grid_Driver & Grid_Driver::operator= ( Grid_Driver &&  )

default

Member Data Documentation

adj_info

AdjacentAtomInfo Grid_Driver::adj_info

mutableprivate

test_deconstructor

bool Grid_Driver::test_deconstructor

private

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_neighbor/sltk_grid_driver.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_neighbor/sltk_grid_driver.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/test/test_dm_io.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/test/tmp_mocks.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp