A derived class of linearAlgebra::OperatorContext to encapsulate the action of a discrete Kohn-Sham operator on vectors. More...

#include <KohnShamOperatorContextFE.h>

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

[legend]

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

[legend]

Public Types
using	ValueTypeOperator = linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >
	define ValueType as the superior (bigger set) of the ValueTypeOperator and ValueTypeOperand (e.g., between double and complex<double>, complex<double> is the bigger set) More...

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

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

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

using	HamiltonianPtrVariant = std::variant< std::shared_ptr< Hamiltonian< float, memorySpace > >, std::shared_ptr< Hamiltonian< double, memorySpace > >, std::shared_ptr< Hamiltonian< std::complex< float >, memorySpace > >, std::shared_ptr< Hamiltonian< std::complex< double >, memorySpace > > >

Public Types inherited from dftefe::linearAlgebra::OperatorContext< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff >, memorySpace >
using	ValueTypeUnion = blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff > >

Public Member Functions
	KohnShamOperatorContextFE (const basis::FEBasisManager< ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > &feBasisManager, const std::vector< HamiltonianPtrVariant > &hamiltonianComponentsVec, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, const size_type maxWaveFnBatch, const bool useOptimizedImplement=true)
	Constructor. More...

	~KohnShamOperatorContextFE ()=default

void	reinit (const basis::FEBasisManager< ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > &feBasisManager, const std::vector< HamiltonianPtrVariant > &hamiltonianVec)

void	apply (linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &X, linearAlgebra::MultiVector< ValueType, memorySpace > &Y, bool updateGhostX=false, bool updateGhostY=false) const override

Public Member Functions inherited from dftefe::linearAlgebra::OperatorContext< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >, linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff >, memorySpace >
	~OperatorContext ()=default
	Default Destructor. More...

virtual void	apply (MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff >, memorySpace > &X, MultiVector< ValueTypeUnion, memorySpace > &Y, bool updateGhostX=false, bool updateGhostY=false) const=0

Private Attributes
const basis::FEBasisManager< ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > *	d_feBasisManager

Storage	d_hamiltonianInAllCells

const size_type	d_maxCellBlock

const size_type	d_maxWaveFnBatch

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext

std::vector< HamiltonianPtrVariant >	d_hamiltonianComponentsVec

linearAlgebra::MultiVector< ValueTypeOperator, memorySpace >	d_scratchNonLocPSPApply

const bool	d_useOptimizedImplement

utils::MemoryStorage< ValueTypeOperand, memorySpace >	d_XCellValues

std::shared_ptr< const ElectrostaticONCVNonLocFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	d_electroONCVHamiltonian

Detailed Description

template<typename ValueTypeElectrostaticsCoeff, typename ValueTypeElectrostaticsBasis, typename ValueTypeWaveFunctionCoeff, typename ValueTypeWaveFunctionBasis, utils::MemorySpace memorySpace, size_type dim>
class dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >

A derived class of linearAlgebra::OperatorContext to encapsulate the action of a discrete Kohn-Sham operator on vectors.

Template Parameters

ValueTypeOperator	The datatype (float, double, complex<double>, etc.) for the underlying operator
ValueTypeOperand	The datatype (float, double, complex<double>, etc.) of the vector, matrices, etc. on which the operator will act
memorySpace	The meory sapce (HOST, DEVICE, HOST_PINNED, etc.) in which the data of the operator and its operands reside

Member Typedef Documentation

◆ HamiltonianPtrVariant

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

using dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::HamiltonianPtrVariant = std::variant< std::shared_ptr<Hamiltonian<float, memorySpace> >, std::shared_ptr<Hamiltonian<double, memorySpace> >, std::shared_ptr<Hamiltonian<std::complex<float>, memorySpace> >, std::shared_ptr<Hamiltonian<std::complex<double>, memorySpace> >>

◆ Storage

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

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

◆ ValueType

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

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

◆ ValueTypeOperand

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

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

define ValueType as the superior (bigger set) of the ValueTypeOperator and ValueTypeOperand (e.g., between double and complex<double>, complex<double> is the bigger set)

Constructor & Destructor Documentation

◆ KohnShamOperatorContextFE()

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

dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::KohnShamOperatorContextFE	(	const basis::FEBasisManager< ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > &	feBasisManager,
		const std::vector< HamiltonianPtrVariant > &	hamiltonianComponentsVec,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellBlock,
		const size_type	maxWaveFnBatch,
		const bool	useOptimizedImplement = `true`
	)

Constructor.

Here is the call graph for this function:

◆ ~KohnShamOperatorContextFE()

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

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

default

Member Function Documentation

◆ apply()

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

void dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::apply	(	linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &	X,
		linearAlgebra::MultiVector< ValueType, memorySpace > &	Y,
		bool	updateGhostX = `false`,
		bool	updateGhostY = `false`
	)		const

override

Here is the call graph for this function:

◆ reinit()

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

void dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::reinit	(	const basis::FEBasisManager< ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > &	feBasisManager,
		const std::vector< HamiltonianPtrVariant > &	hamiltonianVec
	)

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

◆ d_electroONCVHamiltonian

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

std::shared_ptr< const ElectrostaticONCVNonLocFE<ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim> > dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_electroONCVHamiltonian

mutableprivate

◆ d_feBasisManager

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

const basis::FEBasisManager<ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim>* dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_feBasisManager

private

◆ d_hamiltonianComponentsVec

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

std::vector<HamiltonianPtrVariant> dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamiltonianComponentsVec

private

◆ d_hamiltonianInAllCells

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

Storage dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamiltonianInAllCells

private

◆ d_linAlgOpContext

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

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_linAlgOpContext

private

◆ d_maxCellBlock

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

const size_type dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_maxCellBlock

private

◆ d_maxWaveFnBatch

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

const size_type dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_maxWaveFnBatch

private

◆ d_scratchNonLocPSPApply

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

linearAlgebra::MultiVector<ValueTypeOperator, memorySpace> dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_scratchNonLocPSPApply

mutableprivate

◆ d_useOptimizedImplement

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

const bool dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_useOptimizedImplement

private

◆ d_XCellValues

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

utils::MemoryStorage<ValueTypeOperand, memorySpace> dftefe::ksdft::KohnShamOperatorContextFE< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_XCellValues

mutableprivate

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

src/ksdft/KohnShamOperatorContextFE.h
src/ksdft/KohnShamOperatorContextFE.t.cpp

Public Types

Public Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ HamiltonianPtrVariant

◆ Storage

◆ ValueType

◆ ValueTypeOperand

◆ ValueTypeOperator

Constructor & Destructor Documentation

◆ KohnShamOperatorContextFE()

◆ ~KohnShamOperatorContextFE()

Member Function Documentation

◆ apply()

◆ reinit()

Member Data Documentation

◆ d_electroONCVHamiltonian

◆ d_feBasisManager

◆ d_hamiltonianComponentsVec

◆ d_hamiltonianInAllCells

◆ d_linAlgOpContext

◆ d_maxCellBlock

◆ d_maxWaveFnBatch

◆ d_scratchNonLocPSPApply

◆ d_useOptimizedImplement

◆ d_XCellValues