#include <KohnShamEigenSolver.h>

Inheritance diagram for dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >:

Collaboration diagram for dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >:

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Public Types
using	ValueType = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType
	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	RealType = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType

using	OpContext = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::OpContext

Public Member Functions
	KohnShamEigenSolver (const size_type numElectrons, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const size_type maxChebyshevFilterPass, linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &waveFunctionSubspaceGuess, linearAlgebra::Vector< ValueTypeOperand, memorySpace > &lanczosGuess, const size_type waveFunctionBlockSize=0, const OpContext &MLanczos=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvLanczos=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
	Constructor The occupation Tolerance is such that one considers the Kohn Sham Orbitals occupied if occupationTolerance < f_i(from diftribution) < 1-1e-12. More...

	~KohnShamEigenSolver ()=default
	Default Destructor. More...

void	reinitBasis (linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &waveFunctionSubspaceGuess, linearAlgebra::Vector< ValueTypeOperand, memorySpace > &lanczosGuess, const OpContext &MLanczos=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvLanczos=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())

void	reinitBounds (double wantedSpectrumLowerBound, double wantedSpectrumUpperBound)

RealType	getFermiEnergy ()

std::vector< RealType >	getFractionalOccupancy ()

std::vector< RealType >	getEigenSolveResidualNorm ()

linearAlgebra::EigenSolverError	solve (const OpContext &kohnShamOperator, std::vector< RealType > &kohnShamEnergies, linearAlgebra::MultiVector< ValueType, memorySpace > &kohnShamWaveFunctions, bool computeWaveFunctions=false, const OpContext &M=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >()) override

linearAlgebra::MultiVector< ValueType, memorySpace > &	getFilteredSubspace ()

linearAlgebra::MultiVector< ValueType, memorySpace > &	getOrthogonalizedFilteredSubspace ()

Private Attributes
double	d_smearingTemperature

double	d_fermiEnergyTolerance

double	d_fracOccupancyTolerance

double	d_eigenSolveResidualTolerance

size_type	d_maxChebyshevFilterPass

size_type	d_chebyshevPolynomialDegree

size_type	d_numWantedEigenvalues

size_type	d_waveFunctionBlockSize

linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > *	d_waveFunctionSubspaceGuess

linearAlgebra::Vector< ValueTypeOperand, memorySpace > *	d_lanczosGuess

const OpContext *	d_MLanczos

const OpContext *	d_MInvLanczos

std::vector< RealType >	d_fracOccupancy

std::vector< RealType >	d_eigSolveResNorm

RealType	d_fermiEnergy

bool	d_isSolved

const size_type	d_numElectrons

utils::ConditionalOStream	d_rootCout

double	d_wantedSpectrumLowerBound

double	d_wantedSpectrumUpperBound

bool	d_isBoundKnown

linearAlgebra::MultiVector< ValueType, memorySpace > *	d_filteredSubspaceOrtho

linearAlgebra::MultiVector< ValueType, memorySpace > *	d_filteredSubspace

Detailed Description

template<typename ValueTypeOperator, typename ValueTypeOperand, utils::MemorySpace memorySpace>
class dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >

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

◆ OpContext

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::OpContext = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace>::OpContext

◆ RealType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace>::RealType

◆ ValueType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace>::ValueType

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

◆ KohnShamEigenSolver()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::KohnShamEigenSolver	(	const size_type	numElectrons,
		const double	smearingTemperature,
		const double	fermiEnergyTolerance,
		const double	fracOccupancyTolerance,
		const double	eigenSolveResidualTolerance,
		const size_type	maxChebyshevFilterPass,
		linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &	waveFunctionSubspaceGuess,
		linearAlgebra::Vector< ValueTypeOperand, memorySpace > &	lanczosGuess,
		const size_type	waveFunctionBlockSize = `0`,
		const OpContext &	MLanczos = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`,
		const OpContext &	MInvLanczos = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

Constructor The occupation Tolerance is such that one considers the Kohn Sham Orbitals occupied if occupationTolerance < f_i(from diftribution) < 1-1e-12.

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◆ ~KohnShamEigenSolver()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::~KohnShamEigenSolver ( )

default

Default Destructor.

Member Function Documentation

◆ getEigenSolveResidualNorm()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::vector< typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType > dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::getEigenSolveResidualNorm

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◆ getFermiEnergy()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::getFermiEnergy

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◆ getFilteredSubspace()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::MultiVector< typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType, memorySpace > & dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::getFilteredSubspace

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◆ getFractionalOccupancy()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::vector< typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType > dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::getFractionalOccupancy

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◆ getOrthogonalizedFilteredSubspace()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::MultiVector< typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType, memorySpace > & dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::getOrthogonalizedFilteredSubspace

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◆ reinitBasis()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

void dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::reinitBasis	(	linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &	waveFunctionSubspaceGuess,
		linearAlgebra::Vector< ValueTypeOperand, memorySpace > &	lanczosGuess,
		const OpContext &	MLanczos = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`,
		const OpContext &	MInvLanczos = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

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◆ reinitBounds()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

void dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::reinitBounds	(	double	wantedSpectrumLowerBound,
		double	wantedSpectrumUpperBound
	)

◆ solve()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::EigenSolverError dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::solve	(	const OpContext &	kohnShamOperator,
		std::vector< RealType > &	kohnShamEnergies,
		linearAlgebra::MultiVector< ValueType, memorySpace > &	kohnShamWaveFunctions,
		bool	computeWaveFunctions = `false`,
		const OpContext &	M = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`,
		const OpContext &	MInv = `linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

override

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Member Data Documentation

◆ d_chebyshevPolynomialDegree

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

size_type dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_chebyshevPolynomialDegree

private

◆ d_eigenSolveResidualTolerance

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_eigenSolveResidualTolerance

private

◆ d_eigSolveResNorm

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::vector<RealType> dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_eigSolveResNorm

private

◆ d_fermiEnergy

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

RealType dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_fermiEnergy

private

◆ d_fermiEnergyTolerance

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_fermiEnergyTolerance

private

◆ d_filteredSubspace

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::MultiVector<ValueType, memorySpace>* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_filteredSubspace

private

◆ d_filteredSubspaceOrtho

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::MultiVector<ValueType, memorySpace>* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_filteredSubspaceOrtho

private

◆ d_fracOccupancy

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

std::vector<RealType> dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_fracOccupancy

private

◆ d_fracOccupancyTolerance

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_fracOccupancyTolerance

private

◆ d_isBoundKnown

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

bool dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_isBoundKnown

private

◆ d_isSolved

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

bool dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_isSolved

private

◆ d_lanczosGuess

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::Vector<ValueTypeOperand, memorySpace>* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_lanczosGuess

private

◆ d_maxChebyshevFilterPass

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

size_type dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_maxChebyshevFilterPass

private

◆ d_MInvLanczos

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const OpContext* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_MInvLanczos

private

◆ d_MLanczos

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const OpContext* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_MLanczos

private

◆ d_numElectrons

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

const size_type dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_numElectrons

private

◆ d_numWantedEigenvalues

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

size_type dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_numWantedEigenvalues

private

◆ d_rootCout

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

utils::ConditionalOStream dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_rootCout

private

◆ d_smearingTemperature

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_smearingTemperature

private

◆ d_wantedSpectrumLowerBound

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_wantedSpectrumLowerBound

private

◆ d_wantedSpectrumUpperBound

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

double dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_wantedSpectrumUpperBound

private

◆ d_waveFunctionBlockSize

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

size_type dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_waveFunctionBlockSize

private

◆ d_waveFunctionSubspaceGuess

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

linearAlgebra::MultiVector<ValueTypeOperand, memorySpace>* dftefe::ksdft::KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::d_waveFunctionSubspaceGuess

private

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

src/ksdft/KohnShamEigenSolver.h
src/ksdft/KohnShamEigenSolver.t.cpp

Public Types

Public Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ OpContext

◆ RealType

◆ ValueType

Constructor & Destructor Documentation

◆ KohnShamEigenSolver()

◆ ~KohnShamEigenSolver()

Member Function Documentation

◆ getEigenSolveResidualNorm()

◆ getFermiEnergy()

◆ getFilteredSubspace()

◆ getFractionalOccupancy()

◆ getOrthogonalizedFilteredSubspace()

◆ reinitBasis()

◆ reinitBounds()

◆ solve()

Member Data Documentation

◆ d_chebyshevPolynomialDegree

◆ d_eigenSolveResidualTolerance

◆ d_eigSolveResNorm

◆ d_fermiEnergy

◆ d_fermiEnergyTolerance

◆ d_filteredSubspace

◆ d_filteredSubspaceOrtho

◆ d_fracOccupancy

◆ d_fracOccupancyTolerance

◆ d_isBoundKnown

◆ d_isSolved

◆ d_lanczosGuess

◆ d_maxChebyshevFilterPass

◆ d_MInvLanczos

◆ d_MLanczos

◆ d_numElectrons

◆ d_numWantedEigenvalues

◆ d_rootCout

◆ d_smearingTemperature

◆ d_wantedSpectrumLowerBound

◆ d_wantedSpectrumUpperBound

◆ d_waveFunctionBlockSize

◆ d_waveFunctionSubspaceGuess