#include <occupy.h>

Collaboration diagram for Occupy:

Public Member Functions
	Occupy ()

	~Occupy ()

Static Public Member Functions
static void	decision (const std::string &name, const std::string &smearing_method, const double &smearing_sigma)

static const bool &	gauss (void)

static const bool &	fix (void)

static void	iweights (const int nks, const std::vector< double > &wk, const int nband, const double &nelec, const ModuleBase::matrix &ekb, double &ef, ModuleBase::matrix &wg, const int &is, const std::vector< int > &isk)
	calculates weights and fermi energy for semiconductors and insulators

static void	gweights (const int nks, const std::vector< double > &wk, const int nband, const double &nelec, const double &smearing_sigma, const int ngauss, const ModuleBase::matrix &ekb, double &ef, double &demet, ModuleBase::matrix &wg, const int &is, const std::vector< int > &isk)
	calculates weights with the gaussian spreading technique

static void	tweights (const int nks, const int nspin, const int nband, const double &nelec, const int ntetra, const ModuleBase::matrix &tetra, double **ekb, double &ef, ModuleBase::matrix &wg)

static double	wsweight (const ModuleBase::Vector3< double > &r, ModuleBase::Vector3< double > *rws, const int nrws)

Static Public Attributes
static bool	use_gaussian_broadening = false

static int	gaussian_type = 0

static double	gaussian_parameter = 0.01

static bool	fixed_occupations = false

Static Private Member Functions
static void	efermig (const ModuleBase::matrix &ekb, const int nbnd, const int nks, const double &nelec, const std::vector< double > &wk, const double &smearing_sigma, const int ngauss, double &ef, const int &is, const std::vector< int > &isk)
	Finds the Fermi energy.

static double	sumkg (const ModuleBase::matrix &ekb, const int nband, const int nks, const std::vector< double > &wk, const double &smearing_sigma, const int ngauss, const double &e, const int &is, const std::vector< int > &isk)
	This function computes the number of states under a given energy e.

static double	wgauss (const double &x, const int n)

static double	w1gauss (const double &x, const int n)

static void	efermit (double **ekb, const int nband, const int nks, const double &nelec, const int nspin, const int ntetra, const ModuleBase::matrix &tetra, double &ef)

static double	sumkt (double **ekb, const int nband, const int nks, const int nspin, const int ntetra, const ModuleBase::matrix &tetra, const double &eup)

static void	piksort (const int n, double *a)

Constructor & Destructor Documentation

◆ Occupy()

Occupy::Occupy ( )

◆ ~Occupy()

Occupy::~Occupy ( )

Member Function Documentation

◆ decision()

void Occupy::decision	(	const std::string &	name,
		const std::string &	smearing_method,
		const double &	smearing_sigma
	)

static

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◆ efermig()

void Occupy::efermig	(	const ModuleBase::matrix &	ekb,
		const int	nband,
		const int	nks,
		const double &	nelec,
		const std::vector< double > &	wk,
		const double &	smearing_sigma,
		const int	ngauss,
		double &	ef,
		const int &	is,
		const std::vector< int > &	isk
	)

staticprivate

Finds the Fermi energy.

Parameters

ekb	band energy.
nband	number of bands.
nks	nks number of k points.
nelec	number of electrons.
wk	wk weight of each k point(symmetry considered).
smearing_sigma	parameter input by user.
ngauss	which type of smearing.
ef	output: fermi level
is	spin
isk	array to point out each k belong to which spin

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◆ efermit()

static void Occupy::efermit	(	double **	ekb,
		const int	nband,
		const int	nks,
		const double &	nelec,
		const int	nspin,
		const int	ntetra,
		const ModuleBase::matrix &	tetra,
		double &	ef
	)

staticprivate

◆ fix()

static const bool & Occupy::fix ( void )

inlinestatic

◆ gauss()

static const bool & Occupy::gauss ( void )

inlinestatic

◆ gweights()

void Occupy::gweights	(	const int	nks,
		const std::vector< double > &	wk,
		const int	nband,
		const double &	nelec,
		const double &	smearing_sigma,
		const int	ngauss,
		const ModuleBase::matrix &	ekb,
		double &	ef,
		double &	demet,
		ModuleBase::matrix &	wg,
		const int &	is,
		const std::vector< int > &	isk
	)

static

calculates weights with the gaussian spreading technique

Parameters

nks	number of k points.
wk	weight of each k point(symmetry considered).
nband	number of bands.
nelec	number of electrons.
smearing_sigma	parameter input by user.
ngauss	which type of smearing.
ekb	band energy.
ef	output: fermi level
demet	output: energy correction for metal
wg	output: weight of each band at each k point
is	spin
isk	array to point out each k belong to which spin

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◆ iweights()

void Occupy::iweights	(	const int	nks,
		const std::vector< double > &	wk,
		const int	nbands,
		const double &	nelec,
		const ModuleBase::matrix &	ekb,
		double &	ef,
		ModuleBase::matrix &	wg,
		const int &	is,
		const std::vector< int > &	isk
	)

static

calculates weights and fermi energy for semiconductors and insulators

Note: It is only applicable to semiconductors and insulators that have an energy gap. Here, bands are either empty or filled, and there is no electronic transfer among different k-points.

Parameters

nks	number of k points.
wk	weight of each k point (consider symmetry).
nbands	number of bands.
nelec	number of electrons for this spin direction.
ekb	the array save the band energy.
ef	output: the highest occupied Kohn-Sham level.
wg	output: weight for each k, each band.
is	the spin index now.
isk	distinguish k point belong to which spin.

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◆ piksort()

static void Occupy::piksort	(	const int	n,
		double *	a
	)

staticprivate

◆ sumkg()

double Occupy::sumkg	(	const ModuleBase::matrix &	ekb,
		const int	nband,
		const int	nks,
		const std::vector< double > &	wk,
		const double &	smearing_sigma,
		const int	ngauss,
		const double &	e,
		const int &	is,
		const std::vector< int > &	isk
	)

staticprivate

This function computes the number of states under a given energy e.

Parameters

ekb	band energy.
nband	number of bands.
nks	number of k points.
wk	weight of each k point(symmetry considered).
smearing_sigma	parameter input by user
ngauss	which type of smearing.
e	a givern energy
is	spin
isk	array to point out each k belong to which spin

Returns: (double) the number of states

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◆ sumkt()

static double Occupy::sumkt	(	double **	ekb,
		const int	nband,
		const int	nks,
		const int	nspin,
		const int	ntetra,
		const ModuleBase::matrix &	tetra,
		const double &	eup
	)

staticprivate

◆ tweights()

static void Occupy::tweights	(	const int	nks,
		const int	nspin,
		const int	nband,
		const double &	nelec,
		const int	ntetra,
		const ModuleBase::matrix &	tetra,
		double **	ekb,
		double &	ef,
		ModuleBase::matrix &	wg
	)

static

◆ w1gauss()

double Occupy::w1gauss	(	const double &	x,
		const int	n
	)

staticprivate

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◆ wgauss()

double Occupy::wgauss	(	const double &	x,
		const int	n
	)

staticprivate

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◆ wsweight()

static double Occupy::wsweight	(	const ModuleBase::Vector3< double > &	r,
		ModuleBase::Vector3< double > *	rws,
		const int	nrws
	)

static

Member Data Documentation

◆ fixed_occupations

bool Occupy::fixed_occupations = false

static

◆ gaussian_parameter

double Occupy::gaussian_parameter = 0.01

static

◆ gaussian_type

int Occupy::gaussian_type = 0

static

◆ use_gaussian_broadening

bool Occupy::use_gaussian_broadening = false

static

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/occupy.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/occupy.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h

Public Member Functions

Static Public Member Functions

Static Public Attributes

Static Private Member Functions

Constructor & Destructor Documentation

◆ Occupy()

◆ ~Occupy()

Member Function Documentation

◆ decision()

◆ efermig()

◆ efermit()

◆ fix()

◆ gauss()

◆ gweights()

◆ iweights()

◆ piksort()

◆ sumkg()

◆ sumkt()

◆ tweights()

◆ w1gauss()

◆ wgauss()

◆ wsweight()

Member Data Documentation

◆ fixed_occupations

◆ gaussian_parameter

◆ gaussian_type

◆ use_gaussian_broadening