dftefe::ksdft::FractionalOccupancyFunction Class Reference

#include <FractionalOccupancyFunction.h>

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Public Member Functions
	FractionalOccupancyFunction (const std::vector< double > &eigenValues, const size_type numElectrons, const double kb, const double T, const double initialGuess)
	Constructor. More...
	~FractionalOccupancyFunction ()=default
const double	getValue (double &x) const override
const double	getForce (double &x) const override
void	setSolution (const double &x) override
void	getSolution (double &solution) override
const double &	getInitialGuess () const override
const double	getLowerBound () const override
	Lower end of an interval known to bracket the root, i.e. getValue(getLowerBound()) and getValue(getUpperBound()) must have opposite signs (or one of them exactly zero). More...
const double	getUpperBound () const override
	Upper end of the bracketing interval. See getLowerBound(). More...
Public Member Functions inherited from dftefe::linearAlgebra::NewtonRaphsonSolverFunction< double >
virtual	~NewtonRaphsonSolverFunction ()=default
virtual const double	getValue (double &x) const=0
virtual const double	getForce (double &x) const=0
virtual void	setSolution (const double &x)=0
virtual void	getSolution (double &solution)=0
virtual const double &	getInitialGuess () const=0
Public Member Functions inherited from dftefe::linearAlgebra::BisectionSolverFunction< double >
virtual	~BisectionSolverFunction ()=default
virtual const double	getValue (double &x) const=0
virtual void	setSolution (const double &x)=0
virtual void	getSolution (double &solution)=0
virtual const double	getLowerBound () const=0
	Lower end of an interval known to bracket the root, i.e. getValue(getLowerBound()) and getValue(getUpperBound()) must have opposite signs (or one of them exactly zero). More...
virtual const double	getUpperBound () const=0
	Upper end of the bracketing interval. See getLowerBound(). More...

Private Member Functions
void	computeBracket ()

Private Attributes
double	d_x
double	d_initialGuess
std::vector< double >	d_eigenValues
size_type	d_numElectrons
double	d_kb
double	d_T
double	d_lowerBound
double	d_upperBound

Constructor & Destructor Documentation

FractionalOccupancyFunction()

dftefe::ksdft::FractionalOccupancyFunction::FractionalOccupancyFunction	(	const std::vector< double > &	eigenValues,
		const size_type	numElectrons,
		const double	kb,
		const double	T,
		const double	initialGuess
	)

Constructor.

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~FractionalOccupancyFunction()

dftefe::ksdft::FractionalOccupancyFunction::~FractionalOccupancyFunction ( )

default

Member Function Documentation

computeBracket()

void dftefe::ksdft::FractionalOccupancyFunction::computeBracket ( )

private

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getForce()

const double dftefe::ksdft::FractionalOccupancyFunction::getForce ( double &  x ) const

overridevirtual

Implements dftefe::linearAlgebra::NewtonRaphsonSolverFunction< double >.

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getInitialGuess()

const double & dftefe::ksdft::FractionalOccupancyFunction::getInitialGuess ( ) const

overridevirtual

Implements dftefe::linearAlgebra::NewtonRaphsonSolverFunction< double >.

getLowerBound()

const double dftefe::ksdft::FractionalOccupancyFunction::getLowerBound ( ) const

overridevirtual

Lower end of an interval known to bracket the root, i.e. getValue(getLowerBound()) and getValue(getUpperBound()) must have opposite signs (or one of them exactly zero).

Implements dftefe::linearAlgebra::BisectionSolverFunction< double >.

getSolution()

void dftefe::ksdft::FractionalOccupancyFunction::getSolution ( double &  solution )

overridevirtual

Implements dftefe::linearAlgebra::BisectionSolverFunction< double >.

getUpperBound()

const double dftefe::ksdft::FractionalOccupancyFunction::getUpperBound ( ) const

overridevirtual

Upper end of the bracketing interval. See getLowerBound().

Implements dftefe::linearAlgebra::BisectionSolverFunction< double >.

getValue()

const double dftefe::ksdft::FractionalOccupancyFunction::getValue ( double &  x ) const

overridevirtual

Implements dftefe::linearAlgebra::BisectionSolverFunction< double >.

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setSolution()

void dftefe::ksdft::FractionalOccupancyFunction::setSolution ( const double &  x )

overridevirtual

Implements dftefe::linearAlgebra::BisectionSolverFunction< double >.

Member Data Documentation

d_eigenValues

std::vector<double> dftefe::ksdft::FractionalOccupancyFunction::d_eigenValues

private

d_initialGuess

double dftefe::ksdft::FractionalOccupancyFunction::d_initialGuess

private

d_kb

double dftefe::ksdft::FractionalOccupancyFunction::d_kb

private

d_lowerBound

double dftefe::ksdft::FractionalOccupancyFunction::d_lowerBound

private

d_numElectrons

size_type dftefe::ksdft::FractionalOccupancyFunction::d_numElectrons

private

d_T

double dftefe::ksdft::FractionalOccupancyFunction::d_T

private

d_upperBound

double dftefe::ksdft::FractionalOccupancyFunction::d_upperBound

private

d_x

double dftefe::ksdft::FractionalOccupancyFunction::d_x

private

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

• src/ksdft/FractionalOccupancyFunction.h
• src/ksdft/FractionalOccupancyFunction.cpp