dftefe::ksdft::ElectrostaticExcFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > Class Template Reference

#include <ElectrostaticExcFE.h>

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

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

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
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
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

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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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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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

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

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