#include <sltk_grid.h>

Inheritance diagram for Grid:

Collaboration diagram for Grid:

Public Member Functions
	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)

Public Attributes
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

Private Member Functions
void	setMemberVariables (std::ofstream &ofs_in, const UnitCell &ucell)

void	Construct_Adjacent (const UnitCell &ucell)

void	Construct_Adjacent_near_box (const FAtom &fatom)

void	Construct_Adjacent_final (const FAtom &fatom1, FAtom *fatom2)

void	Check_Expand_Condition (const UnitCell &ucell)

void	initGrid_ (const int fftdim, const int ndata, const std::string cell, const double a, const torch::Device device, double *volume, std::vector< std::vector< torch::Tensor > > &grid, std::vector< torch::Tensor > &gg)

void	initScRecipGrid (const int fftdim, const double a, const int index, const torch::Device device, double *volume, std::vector< std::vector< torch::Tensor > > &grid, std::vector< torch::Tensor > &gg)

void	initFccRecipGrid (const int fftdim, const double a, const int index, const torch::Device device, double *volume, std::vector< std::vector< torch::Tensor > > &grid, std::vector< torch::Tensor > &gg)

void	initBccRecipGrid (const int fftdim, const double a, const int index, const torch::Device device, double *volume, std::vector< std::vector< torch::Tensor > > &grid, std::vector< torch::Tensor > &gg)

Private Attributes
int	test_grid

int	glayerX =0

int	glayerX_minus =0

int	glayerY =0

int	glayerY_minus =0

int	glayerZ =0

int	glayerZ_minus =0

Constructor & Destructor Documentation

◆ Grid() [1/2]

Grid::Grid ( )

inline

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◆ Grid() [2/2]

Grid::Grid ( const int & test_grid_in )

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◆ ~Grid()

Grid::~Grid ( )

virtual

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Member Function Documentation

◆ Check_Expand_Condition()

void Grid::Check_Expand_Condition ( const UnitCell & ucell )

private

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◆ clear_adj_info()

void Grid::clear_adj_info ( )

inline

◆ clear_atoms()

void Grid::clear_atoms ( )

inline

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◆ Construct_Adjacent()

void Grid::Construct_Adjacent ( const UnitCell & ucell )

private

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◆ Construct_Adjacent_final()

void Grid::Construct_Adjacent_final	(	const FAtom &	fatom1,
		FAtom *	fatom2
	)

private

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◆ Construct_Adjacent_near_box()

void Grid::Construct_Adjacent_near_box ( const FAtom & fatom )

private

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◆ getBox()

void Grid::getBox	(	int &	bx,
		int &	by,
		int &	bz,
		const double &	x,
		const double &	y,
		const double &	z
	)

inline

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◆ getGlayerX()

int Grid::getGlayerX ( ) const

inline

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◆ getGlayerX_minus()

int Grid::getGlayerX_minus ( ) const

inline

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◆ getGlayerY()

int Grid::getGlayerY ( ) const

inline

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◆ getGlayerY_minus()

int Grid::getGlayerY_minus ( ) const

inline

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◆ getGlayerZ()

int Grid::getGlayerZ ( ) const

inline

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◆ getGlayerZ_minus()

int Grid::getGlayerZ_minus ( ) const

inline

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◆ init()

void Grid::init	(	std::ofstream &	ofs,
		const UnitCell &	ucell,
		const double	radius_in,
		const bool	boundary = `true`
	)

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◆ initBccRecipGrid()

void Grid::initBccRecipGrid	(	const int	fftdim,
		const double	a,
		const int	index,
		const torch::Device	device,
		double *	volume,
		std::vector< std::vector< torch::Tensor > > &	grid,
		std::vector< torch::Tensor > &	gg
	)

private

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◆ initFccRecipGrid()

void Grid::initFccRecipGrid	(	const int	fftdim,
		const double	a,
		const int	index,
		const torch::Device	device,
		double *	volume,
		std::vector< std::vector< torch::Tensor > > &	grid,
		std::vector< torch::Tensor > &	gg
	)

private

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◆ initGrid()

void Grid::initGrid	(	const int	fftdim,
		const int	ndata,
		const std::string *	cell,
		const double *	a,
		const torch::Device	device,
		double *	volume
	)

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◆ initGrid_()

void Grid::initGrid_	(	const int	fftdim,
		const int	ndata,
		const std::string *	cell,
		const double *	a,
		const torch::Device	device,
		double *	volume,
		std::vector< std::vector< torch::Tensor > > &	grid,
		std::vector< torch::Tensor > &	gg
	)

private

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◆ initScRecipGrid()

void Grid::initScRecipGrid	(	const int	fftdim,
		const double	a,
		const int	index,
		const torch::Device	device,
		double *	volume,
		std::vector< std::vector< torch::Tensor > > &	grid,
		std::vector< torch::Tensor > &	gg
	)

private

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◆ operator=()

Grid & Grid::operator= ( Grid && )

default

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◆ setMemberVariables()

void Grid::setMemberVariables	(	std::ofstream &	ofs_in,
		const UnitCell &	ucell
	)

private

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Member Data Documentation

◆ all_adj_info

std::vector<std::vector< std::vector<FAtom *> > > Grid::all_adj_info

◆ atoms_in_box

std::vector<std::vector<std::vector<AtomMap> > > Grid::atoms_in_box

◆ box_edge_length

double Grid::box_edge_length =0.0

◆ box_nx

int Grid::box_nx =0

◆ box_ny

int Grid::box_ny =0

◆ box_nz

int Grid::box_nz =0

◆ fft_gg

std::vector<torch::Tensor> Grid::fft_gg

◆ fft_grid

std::vector<std::vector<torch::Tensor> > Grid::fft_grid

◆ glayerX

int Grid::glayerX =0

private

◆ glayerX_minus

int Grid::glayerX_minus =0

private

◆ glayerY

int Grid::glayerY =0

private

◆ glayerY_minus

int Grid::glayerY_minus =0

private

◆ glayerZ

int Grid::glayerZ =0

private

◆ glayerZ_minus

int Grid::glayerZ_minus =0

private

◆ pbc

bool Grid::pbc =false

◆ sradius

double Grid::sradius =0.0

◆ sradius2

double Grid::sradius2 =0.0

◆ test_grid

int Grid::test_grid

private

◆ x_max

double Grid::x_max =0.0

◆ x_min

double Grid::x_min =0.0

◆ y_max

double Grid::y_max =0.0

◆ y_min

double Grid::y_min =0.0

◆ z_max

double Grid::z_max =0.0

◆ z_min

double Grid::z_min =0.0

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.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_tools/grid.h
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_neighbor/sltk_grid.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
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_tools/grid.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ Grid() [1/2]

◆ Grid() [2/2]

◆ ~Grid()

Member Function Documentation

◆ Check_Expand_Condition()

◆ clear_adj_info()

◆ clear_atoms()

◆ Construct_Adjacent()

◆ Construct_Adjacent_final()

◆ Construct_Adjacent_near_box()

◆ getBox()

◆ getGlayerX()

◆ getGlayerX_minus()

◆ getGlayerY()

◆ getGlayerY_minus()

◆ getGlayerZ()

◆ getGlayerZ_minus()

◆ init()

◆ initBccRecipGrid()

◆ initFccRecipGrid()

◆ initGrid()

◆ initGrid_()

◆ initScRecipGrid()

◆ operator=()

◆ setMemberVariables()

Member Data Documentation

◆ all_adj_info

◆ atoms_in_box

◆ box_edge_length

◆ box_nx

◆ box_ny

◆ box_nz

◆ fft_gg

◆ fft_grid

◆ glayerX

◆ glayerX_minus

◆ glayerY

◆ glayerY_minus

◆ glayerZ

◆ glayerZ_minus

◆ pbc

◆ sradius

◆ sradius2

◆ test_grid

◆ x_max

◆ x_min

◆ y_max

◆ y_min

◆ z_max

◆ z_min