ModuleGint::BigGrid Class Reference

#include <big_grid.h>

Collaboration diagram for ModuleGint::BigGrid:

Public Member Functions
	BigGrid (int idx)
int	get_idx () const
const std::vector< const GintAtom * > &	get_atoms () const
const GintAtom *	get_atom (int i) const
int	get_mgrids_num () const
int	get_atoms_num () const
void	add_atom (const GintAtom *atom)
int	get_phi_len () const
void	set_atoms_startidx (std::vector< int > &startidx) const
void	set_atoms_phi_len (std::vector< int > &phi_len) const
void	set_mgrids_coord (std::vector< Vec3d > &coord) const
void	set_mgrids_local_idx (std::vector< int > &mgrids_idx) const
void	set_atom_relative_coords (const GintAtom *atom, std::vector< Vec3d > &atom_coord) const
void	set_atom_relative_coords (const Vec3i bgrid_idx, const Vec3d tau_in_bgrid, std::vector< Vec3d > &atom_coord) const
	Set the coordinates of the meshgrids of the big grid relative to an atom.
Vec3d	get_bgrid_atom_rcoord (const GintAtom *atom) const
bool	is_atom_on_bgrid (const GintAtom *atom) const

Static Public Member Functions
static void	init_localcell_info (std::shared_ptr< const LocalCellInfo > localcell_info)
static void	init_unitcell_info (std::shared_ptr< const UnitCellInfo > unitcell_info)
static void	init_bgrid_info (std::shared_ptr< const BigGridInfo > biggrid_info)
static std::shared_ptr< const LocalCellInfo >	get_localcell_info ()
static std::shared_ptr< const UnitCellInfo >	get_unitcell_info ()
static std::shared_ptr< const BigGridInfo >	get_bgrid_info ()

Private Attributes
std::vector< const GintAtom * >	atoms_
const int	idx_

Static Private Attributes
static std::shared_ptr< const LocalCellInfo >	localcell_info_ = nullptr
static std::shared_ptr< const UnitCellInfo >	unitcell_info_ = nullptr
static std::shared_ptr< const BigGridInfo >	biggrid_info_ = nullptr

Constructor & Destructor Documentation

BigGrid()

ModuleGint::BigGrid::BigGrid

(

int

idx

)

Member Function Documentation

add_atom()

void ModuleGint::BigGrid::add_atom

(

const GintAtom *

atom

)

get_atom()

const GintAtom * ModuleGint::BigGrid::get_atom ( int  i ) const

inline

get_atoms()

const std::vector< const GintAtom * > & ModuleGint::BigGrid::get_atoms ( ) const

inline

get_atoms_num()

int ModuleGint::BigGrid::get_atoms_num ( ) const

inline

get_bgrid_atom_rcoord()

Vec3d ModuleGint::BigGrid::get_bgrid_atom_rcoord

(

const GintAtom *

atom

)

const

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get_bgrid_info()

static std::shared_ptr< const BigGridInfo > ModuleGint::BigGrid::get_bgrid_info ( )

inlinestatic

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get_idx()

int ModuleGint::BigGrid::get_idx ( ) const

inline

get_localcell_info()

static std::shared_ptr< const LocalCellInfo > ModuleGint::BigGrid::get_localcell_info ( )

inlinestatic

get_mgrids_num()

int ModuleGint::BigGrid::get_mgrids_num ( ) const

inline

get_phi_len()

int ModuleGint::BigGrid::get_phi_len

(

)

const

get_unitcell_info()

static std::shared_ptr< const UnitCellInfo > ModuleGint::BigGrid::get_unitcell_info ( )

inlinestatic

init_bgrid_info()

static void ModuleGint::BigGrid::init_bgrid_info ( std::shared_ptr< const BigGridInfo >  biggrid_info )

inlinestatic

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init_localcell_info()

static void ModuleGint::BigGrid::init_localcell_info ( std::shared_ptr< const LocalCellInfo >  localcell_info )

inlinestatic

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init_unitcell_info()

static void ModuleGint::BigGrid::init_unitcell_info ( std::shared_ptr< const UnitCellInfo >  unitcell_info )

inlinestatic

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is_atom_on_bgrid()

bool ModuleGint::BigGrid::is_atom_on_bgrid

(

const GintAtom *

atom

)

const

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set_atom_relative_coords() [1/2]

void ModuleGint::BigGrid::set_atom_relative_coords	(	const GintAtom *	atom,
		std::vector< Vec3d > &	atom_coord
	)		const

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set_atom_relative_coords() [2/2]

void ModuleGint::BigGrid::set_atom_relative_coords	(	const Vec3i	bgrid_idx,
		const Vec3d	tau_in_bgrid,
		std::vector< Vec3d > &	atom_coord
	)		const

Set the coordinates of the meshgrids of the big grid relative to an atom.

Parameters

bgrid_idx	the 3D index of the big grid, which contains the atom, in the unitcell
tau_in_bgrid	the cartesian coordinate of the atom relative to the big grid containing it
atom_coord	the relative cartesian coordinates of the atom and the meshgrids

set_atoms_phi_len()

void ModuleGint::BigGrid::set_atoms_phi_len

(

std::vector< int > &

phi_len

)

const

set_atoms_startidx()

void ModuleGint::BigGrid::set_atoms_startidx

(

std::vector< int > &

startidx

)

const

set_mgrids_coord()

void ModuleGint::BigGrid::set_mgrids_coord

(

std::vector< Vec3d > &

coord

)

const

set_mgrids_local_idx()

void ModuleGint::BigGrid::set_mgrids_local_idx

(

std::vector< int > &

mgrids_idx

)

const

Member Data Documentation

atoms_

std::vector<const GintAtom*> ModuleGint::BigGrid::atoms_

private

biggrid_info_

std::shared_ptr< const BigGridInfo > ModuleGint::BigGrid::biggrid_info_ = nullptr

staticprivate

idx_

const int ModuleGint::BigGrid::idx_

private

localcell_info_

std::shared_ptr< const LocalCellInfo > ModuleGint::BigGrid::localcell_info_ = nullptr

staticprivate

unitcell_info_

std::shared_ptr< const UnitCellInfo > ModuleGint::BigGrid::unitcell_info_ = nullptr

staticprivate

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/big_grid.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/big_grid.cpp