#include <ElectrostaticExcFE.h>

Inheritance diagram for dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >:

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Collaboration diagram for dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >:

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Public Types
using	ValueTypeOperator = linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >

using	ValueTypeOperand = linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff >

using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperator >

using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

using	Storage = utils::MemoryStorage< ValueType, memorySpace >

Public Member Functions
	ElectrostaticExcFE (std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > electroHamiltonian, std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > > excHamiltonian)
	Constructor. More...

	~ElectrostaticExcFE ()=default

void	reinit (std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > electroHamiltonian, std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > > excHamiltonian)

void	getLocal (Storage &cellWiseStorage) const override

RealType	getEnergy () const override

void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeWaveFunctionCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeWaveFunctionCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override

bool	hasLocalComponent () const override

bool	hasNonLocalComponent () const override

std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	getElectrostaticFE () const

std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	getExchangeCorrelationFE () const

Public Member Functions inherited from dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace >
virtual	~Hamiltonian ()=default

virtual void	getLocal (utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace > &cellWiseStorage) const=0

virtual void	applyNonLocal (linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace > &X, linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const=0

virtual bool	hasLocalComponent () const=0

virtual bool	hasNonLocalComponent () const=0

Public Member Functions inherited from dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff > > > >
virtual	~Energy ()=default

virtual linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff > > >	getEnergy () const=0

Private Attributes
std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	d_electroHamiltonian

std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	d_excHamiltonian

Member Typedef Documentation

◆ RealType

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

◆ Storage

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::Storage = utils::MemoryStorage<ValueType, memorySpace>

◆ ValueType

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperator>

◆ ValueTypeOperand

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueTypeOperand = linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff>

◆ ValueTypeOperator

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueTypeOperator = linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis>

Constructor & Destructor Documentation

◆ ElectrostaticExcFE()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ElectrostaticExcFE	(	std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	electroHamiltonian,
		std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	excHamiltonian
	)

Constructor.

◆ ~ElectrostaticExcFE()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::~ElectrostaticExcFE ( )

default

Member Function Documentation

◆ applyNonLocal()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::applyNonLocal	(	linearAlgebra::MultiVector< ValueTypeWaveFunctionCoeff, memorySpace > &	X,
		linearAlgebra::MultiVector< ValueTypeWaveFunctionCoeff, memorySpace > &	Y,
		bool	updateGhostX,
		bool	updateGhostY
	)		const

override

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◆ getElectrostaticFE()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::getElectrostaticFE

◆ getEnergy()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::RealType dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::getEnergy

overridevirtual

Implements dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff > > > >.

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◆ getExchangeCorrelationFE()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > > dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::getExchangeCorrelationFE

◆ getLocal()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::getLocal ( Storage & cellWiseStorage ) const

override

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◆ hasLocalComponent()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::hasLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace >.

◆ hasNonLocalComponent()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::hasNonLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, memorySpace >.

◆ reinit()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::reinit	(	std::shared_ptr< const ElectrostaticFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	electroHamiltonian,
		std::shared_ptr< const ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	excHamiltonian
	)

Member Data Documentation

◆ d_electroHamiltonian

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const ElectrostaticFE<ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim> > dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_electroHamiltonian

private

◆ d_excHamiltonian

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const ExchangeCorrelationFE<ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_excHamiltonian

private

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

src/ksdft/ElectrostaticExcFE.h
src/ksdft/ElectrostaticExcFE.t.cpp

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ RealType

◆ Storage

◆ ValueType

◆ ValueTypeOperand

◆ ValueTypeOperator

Constructor & Destructor Documentation

◆ ElectrostaticExcFE()

◆ ~ElectrostaticExcFE()

Member Function Documentation

◆ applyNonLocal()

◆ getElectrostaticFE()

◆ getEnergy()

◆ getExchangeCorrelationFE()

◆ getLocal()

◆ hasLocalComponent()

◆ hasNonLocalComponent()

◆ reinit()

Member Data Documentation

◆ d_electroHamiltonian

◆ d_excHamiltonian