dftefe::ksdft::FractionalOccupancyFunction Class Reference

#include <FractionalOccupancyFunction.h>

Inheritance diagram for dftefe::ksdft::FractionalOccupancyFunction:

Collaboration diagram for dftefe::ksdft::FractionalOccupancyFunction:

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
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

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

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.

~FractionalOccupancyFunction()

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

default

Member Function Documentation

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 >.

getSolution()

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

overridevirtual

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

getValue()

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

overridevirtual

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

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setSolution()

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

overridevirtual

Implements dftefe::linearAlgebra::NewtonRaphsonSolverFunction< 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_numElectrons

size_type dftefe::ksdft::FractionalOccupancyFunction::d_numElectrons

private

d_T

double dftefe::ksdft::FractionalOccupancyFunction::d_T

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