CellIndex Class Reference

This class is used to get the information of the atoms and orbitals indices in the unit cell. More...

#include <cell_index.h>

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Public Member Functions
	CellIndex ()=default
	CellIndex (const std::vector< std::string > &atomLabels_in, const std::vector< int > &atomCounts_in, const std::vector< std::vector< int > > &lnchiCounts_in, const int &nspin)
int	get_nat ()
	the total number of atoms
int	get_nat (int it)
	the total number of atoms of a given type
int	get_ntype ()
	get ntype
int	get_nw ()
	get nw
int	get_nw (int iat)
	get nw of a given type
int	get_iwt (int iat, int orbital_index)
	get iwt
int	get_maxL (int iat)
	get maximum L of a given atom
int	get_nchi (int iat, int L)
	get nchi of a given atom and a give L
std::string	get_atom_label (int iat, bool order=false)
	get atom label of a given atom
void	write_orb_info (std::string out_dir)
	write orbital info into file

Private Member Functions
void	cal_orbitalCounts ()
	calculate orbitalCounts from lnchiCounts
bool	check_nspin (int nspin)
	check nspin
void	check_atomCounts ()
	check if atomCounts is set ok
int	iat2it (int iat)
	get type of atom from total order
int	iat2ia (int iat)
	get index of atom in the same type
int	iw2l (int iat, int iw)
	get L from iw
int	iw2z (int iat, int iw)
	get Z from iw
int	iw2m (int iat, int iw)
	get m from iw

Private Attributes
std::vector< int >	atomCounts = {}
	atomCounts is a vector used to store the number of atoms for each type
std::vector< int >	orbitalCounts = {}
	orbitalCounts is a vector used to store the number of orbitals for each type
std::vector< std::vector< int > >	lnchiCounts = {}
	lnchiCounts is a vector used to store the number of chi for each L
std::vector< std::string >	atomLabels = {}
	atomLabels is a vector used to store the atom labels
int	npol_ = 1
	npol is determined by nspin and used in get_iwt and get_nw

Detailed Description

This class is used to get the information of the atoms and orbitals indices in the unit cell.

The information includes the number of atoms, the number of orbitals, the number of chi, the atom labels, the maximum L of a given atom, the number of chi of a given atom and a given L, the atom label of a given atom, etc. The class provides the interface to get the information of the atoms and orbitals indices in the unit cell. It also provides the interface to write the orbital information into a file. It is now used only in the Output_Mulliken class. However, it is supposed to be able to replace ucell in LCAO codes where only cell indices are needed. Take care that the three key vectors atomCounts, lnchiCounts, and atomLabels should be set from the UnitCell class. It depends on nspin because the functions get_nw() and get_iwt() are related to nspin, and can be used in the LCAO Hamiltonian construction.

Constructor & Destructor Documentation

CellIndex() [1/2]

CellIndex::CellIndex ( )

default

CellIndex() [2/2]

CellIndex::CellIndex	(	const std::vector< std::string > &	atomLabels_in,
		const std::vector< int > &	atomCounts_in,
		const std::vector< std::vector< int > > &	lnchiCounts_in,
		const int &	nspin
	)

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Member Function Documentation

cal_orbitalCounts()

void CellIndex::cal_orbitalCounts ( )

private

calculate orbitalCounts from lnchiCounts

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check_atomCounts()

void CellIndex::check_atomCounts ( )

private

check if atomCounts is set ok

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check_nspin()

bool CellIndex::check_nspin ( int  nspin )

private

check nspin

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get_atom_label()

std::string CellIndex::get_atom_label	(	int	iat,
		bool	order = false
	)

get atom label of a given atom

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get_iwt()

int CellIndex::get_iwt	(	int	iat,
		int	orbital_index
	)

get iwt

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get_maxL()

int CellIndex::get_maxL

(

int

iat

)

get maximum L of a given atom

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get_nat() [1/2]

int CellIndex::get_nat

(

)

the total number of atoms

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get_nat() [2/2]

int CellIndex::get_nat

(

int

it

)

the total number of atoms of a given type

get_nchi()

int CellIndex::get_nchi	(	int	iat,
		int	L
	)

get nchi of a given atom and a give L

get nchi

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get_ntype()

int CellIndex::get_ntype

(

)

get ntype

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get_nw() [1/2]

int CellIndex::get_nw

(

)

get nw

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get_nw() [2/2]

int CellIndex::get_nw

(

int

iat

)

get nw of a given type

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iat2ia()

int CellIndex::iat2ia ( int  iat )

private

get index of atom in the same type

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iat2it()

int CellIndex::iat2it ( int  iat )

private

get type of atom from total order

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iw2l()

int CellIndex::iw2l ( int  iat, int  iw  )

private

get L from iw

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iw2m()

int CellIndex::iw2m ( int  iat, int  iw  )

private

get m from iw

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iw2z()

int CellIndex::iw2z ( int  iat, int  iw  )

private

get Z from iw

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write_orb_info()

void CellIndex::write_orb_info

(

std::string

out_dir

)

write orbital info into file

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Member Data Documentation

atomCounts

std::vector<int> CellIndex::atomCounts = {}

private

atomCounts is a vector used to store the number of atoms for each type

atomLabels

std::vector<std::string> CellIndex::atomLabels = {}

private

atomLabels is a vector used to store the atom labels

lnchiCounts

std::vector<std::vector<int> > CellIndex::lnchiCounts = {}

private

lnchiCounts is a vector used to store the number of chi for each L

npol_

int CellIndex::npol_ = 1

private

npol is determined by nspin and used in get_iwt and get_nw

orbitalCounts

std::vector<int> CellIndex::orbitalCounts = {}

private

orbitalCounts is a vector used to store the number of orbitals for each type

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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/cell_index.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/cell_index.cpp