Namespace which declares the input parameters and the functions to parse them from the input parameter file. More...

#include <dftParameters.h>

Public Member Functions
	dftParameters ()

void	parse_parameters (const std::string &parameter_file, const MPI_Comm &mpi_comm_parent, const bool printParams=false, const std::string mode="GS", const std::string restartFilesPath=".", const dftfe::Int _verbosity=1, const bool _useDevice=false)

void	check_parameters (const MPI_Comm &mpi_comm_parent) const

void	setAutoParameters (const MPI_Comm &mpi_comm_parent)

Public Attributes
dftfe::uInt	finiteElementPolynomialOrder

dftfe::uInt	finiteElementPolynomialOrderRhoNodal

dftfe::uInt	finiteElementPolynomialOrderElectrostatics

dftfe::uInt	n_refinement_steps

dftfe::uInt	numberEigenValues

dftfe::uInt	spinPolarized

dftfe::uInt	nkx

dftfe::uInt	nky

dftfe::uInt	nkz

dftfe::uInt	offsetFlagX

dftfe::uInt	offsetFlagY

dftfe::uInt	offsetFlagZ

dftfe::uInt	densityQuadratureRule

dftfe::uInt	chebyshevOrder

dftfe::uInt	numPass

dftfe::uInt	numSCFIterations

dftfe::uInt	maxLinearSolverIterations

dftfe::uInt	mixingHistory

dftfe::uInt	npool

dftfe::uInt	numLevels

dftfe::uInt	maxLinearSolverIterationsHelmholtz

bool	poissonGPU

bool	vselfGPU

std::string	XCType

std::string	modelXCInputFile

std::string	auxBasisTypeXC

std::string	auxBasisDataXC

bool	useLibXCForXCEvaluation

double	radiusAtomBall

double	mixingParameter

double	spinMixingEnhancementFactor

bool	adaptAndersonMixingParameter

double	absLinearSolverTolerance

double	selfConsistentSolverTolerance

double	TVal

double	selfConsistentSolverEnergyTolerance

double	tot_magnetization

double	absLinearSolverToleranceHelmholtz

double	smearTval

double	intervalSize

bool	useAtomicMagnetizationGuessConstraintMag

bool	isPseudopotential

bool	periodicX

bool	periodicY

bool	periodicZ

bool	useSymm

bool	timeReversal

bool	pseudoTestsFlag

bool	constraintMagnetization

bool	writeDosFile

bool	writeLdosFile

bool	writeLocalizationLengths

bool	pinnedNodeForPBC

bool	writePdosFile

bool	pureState

double	netCharge

std::string	functionalTestName

double	startingNormLRDLargeDamping

std::string	methodSubTypeLRD

double	adaptiveRankRelTolLRD

double	betaTol

double	absPoissonSolverToleranceLRD

bool	singlePrecLRD

bool	estimateJacCondNoFinalSCFIter

std::string	coordinatesFile

std::string	domainBoundingVectorsFile

std::string	kPointDataFile

std::string	ionRelaxFlagsFile

std::string	orthogType

std::string	algoType

std::string	pseudoPotentialFile

std::string	tensorOpType

std::string	restartFolder

std::string	meshSizesFile

std::string	coordinatesGaussianDispFile

double	outerAtomBallRadius

double	innerAtomBallRadius

double	meshSizeOuterDomain

bool	autoAdaptBaseMeshSize

double	meshSizeInnerBall

double	meshSizeOuterBall

double	chebyshevTolerance

double	topfrac

double	kerkerParameter

double	restaScreeningLength

double	restaFermiWavevector

std::string	optimizationMode

std::string	mixingMethod

std::string	ionOptSolver

std::string	cellOptSolver

std::string	hubbardFileName

bool	isIonForce

bool	isCellStress

bool	isBOMD

bool	nonSelfConsistentForce

double	forceRelaxTol

double	stressRelaxTol

dftfe::uInt	cellConstraintType

dftfe::Int	verbosity

std::string	solverMode

bool	keepScratchFolder

bool	saveQuadData

bool	loadQuadData

bool	restartSpinFromNoSpin

bool	reproducible_output

bool	writeWfcSolutionFields

bool	printKE

bool	writeDensitySolutionFields

bool	writeDensityQuadData

std::string	startingWFCType

bool	restrictToOnePass

dftfe::uInt	numCoreWfcForMixedPrecRR

dftfe::uInt	wfcBlockSize

dftfe::uInt	chebyWfcBlockSize

dftfe::uInt	subspaceRotDofsBlockSize

dftfe::uInt	nbandGrps

bool	computeEnergyEverySCF

bool	useEnergyResidualTolerance

dftfe::uInt	scalapackParalProcs

dftfe::uInt	scalapackBlockSize

dftfe::uInt	natoms

dftfe::uInt	natomTypes

bool	reuseWfcGeoOpt

dftfe::uInt	reuseDensityGeoOpt

double	mpiAllReduceMessageBlockSizeMB

bool	useSubspaceProjectedSHEPGPU

bool	useMixedPrecCGS_SR

bool	useMixedPrecXtOX

bool	useMixedPrecXtHX

bool	useMixedPrecSubspaceRotRR

bool	useMixedPrecCommunOnlyXtHXXtOX

bool	useELPA

bool	constraintsParallelCheck

bool	createConstraintsFromSerialDofhandler

bool	bandParalOpt

bool	useDevice

bool	deviceFineGrainedTimings

bool	allowFullCPUMemSubspaceRot

std::string	communPrecCheby

bool	useSinglePrecCheby

bool	overlapComputeCommunCheby

bool	overlapComputeCommunOrthoRR

bool	autoDeviceBlockSizes

bool	readWfcForPdosPspFile

double	maxJacobianRatioFactorForMD

double	chebyshevFilterPolyDegreeFirstScfScalingFactor

dftfe::Int	extrapolateDensity

double	timeStepBOMD

dftfe::uInt	numberStepsBOMD

dftfe::uInt	TotalImages

double	gaussianConstantForce

double	gaussianOrderForce

double	gaussianOrderMoveMeshToAtoms

bool	useFlatTopGenerator

double	diracDeltaKernelScalingConstant

double	xlbomdRestartChebyTol

bool	useDensityMatrixPerturbationRankUpdates

double	xlbomdKernelRankUpdateFDParameter

bool	smearedNuclearCharges

bool	floatingNuclearCharges

bool	multipoleBoundaryConditions

bool	nonLinearCoreCorrection

dftfe::uInt	maxLineSearchIterCGPRP

std::string	atomicMassesFile

bool	useDeviceDirectAllReduce

bool	useDCCL

double	pspCutoffImageCharges

bool	reuseLanczosUpperBoundFromFirstCall

bool	allowMultipleFilteringPassesAfterFirstScf

dftfe::uInt	highestStateOfInterestForChebFiltering

bool	useELPADeviceKernel

bool	memOptMode

bool	approxOverlapMatrix

bool	useReformulatedChFSI

dftfe::uInt	dc_dispersioncorrectiontype

dftfe::uInt	dc_d3dampingtype

bool	dc_d3ATM

bool	dc_d4MBD

std::string	dc_dampingParameterFilename

double	dc_d3cutoff2

double	dc_d3cutoff3

double	dc_d3cutoffCN

std::string	bfgsStepMethod

bool	usePreconditioner

dftfe::uInt	lbfgsNumPastSteps

dftfe::uInt	maxOptIter

dftfe::uInt	maxStaggeredCycles

double	maxIonUpdateStep

double	maxCellUpdateStep

double	startingTempBOMD

double	MaxWallTime

double	thermostatTimeConstantBOMD

std::string	tempControllerTypeBOMD

dftfe::Int	MDTrack

bool	writeStructreEnergyForcesFileForPostProcess

bool	confiningPotential

double	confiningInnerPotRad

double	confiningOuterPotRad

double	confiningWParam

double	confiningCParam

Detailed Description

Namespace which declares the input parameters and the functions to parse them from the input parameter file.

Author: Phani Motamarri, Sambit Das

Constructor & Destructor Documentation

◆ dftParameters()

dftfe::dftParameters::dftParameters ( )

Member Function Documentation

◆ check_parameters()

void dftfe::dftParameters::check_parameters ( const MPI_Comm & mpi_comm_parent ) const

Check parameters

◆ parse_parameters()

void dftfe::dftParameters::parse_parameters	(	const std::string &	parameter_file,
		const MPI_Comm &	mpi_comm_parent,
		const bool	printParams = false,
		const std::string	mode = "GS",
		const std::string	restartFilesPath = ".",
		const dftfe::Int	_verbosity = 1,
		const bool	_useDevice = false )

Parse parameters.

◆ setAutoParameters()

void dftfe::dftParameters::setAutoParameters ( const MPI_Comm & mpi_comm_parent )

Set automated choices for parameters

Member Data Documentation

◆ absLinearSolverTolerance

double dftfe::dftParameters::absLinearSolverTolerance

◆ absLinearSolverToleranceHelmholtz

double dftfe::dftParameters::absLinearSolverToleranceHelmholtz

◆ absPoissonSolverToleranceLRD

double dftfe::dftParameters::absPoissonSolverToleranceLRD

◆ adaptAndersonMixingParameter

bool dftfe::dftParameters::adaptAndersonMixingParameter

◆ adaptiveRankRelTolLRD

double dftfe::dftParameters::adaptiveRankRelTolLRD

◆ algoType

std::string dftfe::dftParameters::algoType

◆ allowFullCPUMemSubspaceRot

bool dftfe::dftParameters::allowFullCPUMemSubspaceRot

◆ allowMultipleFilteringPassesAfterFirstScf

bool dftfe::dftParameters::allowMultipleFilteringPassesAfterFirstScf

◆ approxOverlapMatrix

bool dftfe::dftParameters::approxOverlapMatrix

◆ atomicMassesFile

std::string dftfe::dftParameters::atomicMassesFile

◆ autoAdaptBaseMeshSize

bool dftfe::dftParameters::autoAdaptBaseMeshSize

◆ autoDeviceBlockSizes

bool dftfe::dftParameters::autoDeviceBlockSizes

◆ auxBasisDataXC

std::string dftfe::dftParameters::auxBasisDataXC

◆ auxBasisTypeXC

std::string dftfe::dftParameters::auxBasisTypeXC

◆ bandParalOpt

bool dftfe::dftParameters::bandParalOpt

◆ betaTol

double dftfe::dftParameters::betaTol

◆ bfgsStepMethod

std::string dftfe::dftParameters::bfgsStepMethod

◆ cellConstraintType

dftfe::uInt dftfe::dftParameters::cellConstraintType

◆ cellOptSolver

std::string dftfe::dftParameters::cellOptSolver

◆ chebyshevFilterPolyDegreeFirstScfScalingFactor

double dftfe::dftParameters::chebyshevFilterPolyDegreeFirstScfScalingFactor

◆ chebyshevOrder

dftfe::uInt dftfe::dftParameters::chebyshevOrder

◆ chebyshevTolerance

double dftfe::dftParameters::chebyshevTolerance

◆ chebyWfcBlockSize

dftfe::uInt dftfe::dftParameters::chebyWfcBlockSize

◆ communPrecCheby

std::string dftfe::dftParameters::communPrecCheby

◆ computeEnergyEverySCF

bool dftfe::dftParameters::computeEnergyEverySCF

◆ confiningCParam

double dftfe::dftParameters::confiningCParam

◆ confiningInnerPotRad

double dftfe::dftParameters::confiningInnerPotRad

◆ confiningOuterPotRad

double dftfe::dftParameters::confiningOuterPotRad

◆ confiningPotential

bool dftfe::dftParameters::confiningPotential

◆ confiningWParam

double dftfe::dftParameters::confiningWParam

◆ constraintMagnetization

bool dftfe::dftParameters::constraintMagnetization

◆ constraintsParallelCheck

bool dftfe::dftParameters::constraintsParallelCheck

◆ coordinatesFile

std::string dftfe::dftParameters::coordinatesFile

◆ coordinatesGaussianDispFile

std::string dftfe::dftParameters::coordinatesGaussianDispFile

◆ createConstraintsFromSerialDofhandler

bool dftfe::dftParameters::createConstraintsFromSerialDofhandler

◆ dc_d3ATM

bool dftfe::dftParameters::dc_d3ATM

◆ dc_d3cutoff2

double dftfe::dftParameters::dc_d3cutoff2

◆ dc_d3cutoff3

double dftfe::dftParameters::dc_d3cutoff3

◆ dc_d3cutoffCN

double dftfe::dftParameters::dc_d3cutoffCN

◆ dc_d3dampingtype

dftfe::uInt dftfe::dftParameters::dc_d3dampingtype

◆ dc_d4MBD

bool dftfe::dftParameters::dc_d4MBD

◆ dc_dampingParameterFilename

std::string dftfe::dftParameters::dc_dampingParameterFilename

◆ dc_dispersioncorrectiontype

dftfe::uInt dftfe::dftParameters::dc_dispersioncorrectiontype

◆ densityQuadratureRule

dftfe::uInt dftfe::dftParameters::densityQuadratureRule

◆ deviceFineGrainedTimings

bool dftfe::dftParameters::deviceFineGrainedTimings

◆ diracDeltaKernelScalingConstant

double dftfe::dftParameters::diracDeltaKernelScalingConstant

◆ domainBoundingVectorsFile

std::string dftfe::dftParameters::domainBoundingVectorsFile

◆ estimateJacCondNoFinalSCFIter

bool dftfe::dftParameters::estimateJacCondNoFinalSCFIter

◆ extrapolateDensity

dftfe::Int dftfe::dftParameters::extrapolateDensity

◆ finiteElementPolynomialOrder

dftfe::uInt dftfe::dftParameters::finiteElementPolynomialOrder

◆ finiteElementPolynomialOrderElectrostatics

dftfe::uInt dftfe::dftParameters::finiteElementPolynomialOrderElectrostatics

◆ finiteElementPolynomialOrderRhoNodal

dftfe::uInt dftfe::dftParameters::finiteElementPolynomialOrderRhoNodal

◆ floatingNuclearCharges

bool dftfe::dftParameters::floatingNuclearCharges

◆ forceRelaxTol

double dftfe::dftParameters::forceRelaxTol

◆ functionalTestName

std::string dftfe::dftParameters::functionalTestName

parameters for functional tests

◆ gaussianConstantForce

double dftfe::dftParameters::gaussianConstantForce

◆ gaussianOrderForce

double dftfe::dftParameters::gaussianOrderForce

◆ gaussianOrderMoveMeshToAtoms

double dftfe::dftParameters::gaussianOrderMoveMeshToAtoms

◆ highestStateOfInterestForChebFiltering

dftfe::uInt dftfe::dftParameters::highestStateOfInterestForChebFiltering

◆ hubbardFileName

std::string dftfe::dftParameters::hubbardFileName

◆ innerAtomBallRadius

double dftfe::dftParameters::innerAtomBallRadius

◆ intervalSize

double dftfe::dftParameters::intervalSize

◆ ionOptSolver

std::string dftfe::dftParameters::ionOptSolver

◆ ionRelaxFlagsFile

std::string dftfe::dftParameters::ionRelaxFlagsFile

◆ isBOMD

bool dftfe::dftParameters::isBOMD

◆ isCellStress

bool dftfe::dftParameters::isCellStress

◆ isIonForce

bool dftfe::dftParameters::isIonForce

◆ isPseudopotential

bool dftfe::dftParameters::isPseudopotential

◆ keepScratchFolder

bool dftfe::dftParameters::keepScratchFolder

◆ kerkerParameter

double dftfe::dftParameters::kerkerParameter

◆ kPointDataFile

std::string dftfe::dftParameters::kPointDataFile

◆ lbfgsNumPastSteps

dftfe::uInt dftfe::dftParameters::lbfgsNumPastSteps

◆ loadQuadData

bool dftfe::dftParameters::loadQuadData

◆ maxCellUpdateStep

double dftfe::dftParameters::maxCellUpdateStep

◆ maxIonUpdateStep

double dftfe::dftParameters::maxIonUpdateStep

◆ maxJacobianRatioFactorForMD

double dftfe::dftParameters::maxJacobianRatioFactorForMD

◆ maxLinearSolverIterations

dftfe::uInt dftfe::dftParameters::maxLinearSolverIterations

◆ maxLinearSolverIterationsHelmholtz

dftfe::uInt dftfe::dftParameters::maxLinearSolverIterationsHelmholtz

◆ maxLineSearchIterCGPRP

dftfe::uInt dftfe::dftParameters::maxLineSearchIterCGPRP

◆ maxOptIter

dftfe::uInt dftfe::dftParameters::maxOptIter

◆ maxStaggeredCycles

dftfe::uInt dftfe::dftParameters::maxStaggeredCycles

◆ MaxWallTime

double dftfe::dftParameters::MaxWallTime

◆ MDTrack

dftfe::Int dftfe::dftParameters::MDTrack

◆ memOptMode

bool dftfe::dftParameters::memOptMode

◆ meshSizeInnerBall

double dftfe::dftParameters::meshSizeInnerBall

◆ meshSizeOuterBall

double dftfe::dftParameters::meshSizeOuterBall

◆ meshSizeOuterDomain

double dftfe::dftParameters::meshSizeOuterDomain

◆ meshSizesFile

std::string dftfe::dftParameters::meshSizesFile

◆ methodSubTypeLRD

std::string dftfe::dftParameters::methodSubTypeLRD

◆ mixingHistory

dftfe::uInt dftfe::dftParameters::mixingHistory

◆ mixingMethod

std::string dftfe::dftParameters::mixingMethod

◆ mixingParameter

double dftfe::dftParameters::mixingParameter

◆ modelXCInputFile

std::string dftfe::dftParameters::modelXCInputFile

◆ mpiAllReduceMessageBlockSizeMB

double dftfe::dftParameters::mpiAllReduceMessageBlockSizeMB

◆ multipoleBoundaryConditions

bool dftfe::dftParameters::multipoleBoundaryConditions

◆ n_refinement_steps

dftfe::uInt dftfe::dftParameters::n_refinement_steps

◆ natoms

dftfe::uInt dftfe::dftParameters::natoms

◆ natomTypes

dftfe::uInt dftfe::dftParameters::natomTypes

◆ nbandGrps

dftfe::uInt dftfe::dftParameters::nbandGrps

◆ netCharge

double dftfe::dftParameters::netCharge

◆ nkx

dftfe::uInt dftfe::dftParameters::nkx

◆ nky

dftfe::uInt dftfe::dftParameters::nky

◆ nkz

dftfe::uInt dftfe::dftParameters::nkz

◆ nonLinearCoreCorrection

bool dftfe::dftParameters::nonLinearCoreCorrection

◆ nonSelfConsistentForce

bool dftfe::dftParameters::nonSelfConsistentForce

◆ npool

dftfe::uInt dftfe::dftParameters::npool

◆ numberEigenValues

dftfe::uInt dftfe::dftParameters::numberEigenValues

◆ numberStepsBOMD

dftfe::uInt dftfe::dftParameters::numberStepsBOMD

◆ numCoreWfcForMixedPrecRR

dftfe::uInt dftfe::dftParameters::numCoreWfcForMixedPrecRR

◆ numLevels

dftfe::uInt dftfe::dftParameters::numLevels

◆ numPass

dftfe::uInt dftfe::dftParameters::numPass

◆ numSCFIterations

dftfe::uInt dftfe::dftParameters::numSCFIterations

◆ offsetFlagX

dftfe::uInt dftfe::dftParameters::offsetFlagX

◆ offsetFlagY

dftfe::uInt dftfe::dftParameters::offsetFlagY

◆ offsetFlagZ

dftfe::uInt dftfe::dftParameters::offsetFlagZ

◆ optimizationMode

std::string dftfe::dftParameters::optimizationMode

◆ orthogType

std::string dftfe::dftParameters::orthogType

◆ outerAtomBallRadius

double dftfe::dftParameters::outerAtomBallRadius

◆ overlapComputeCommunCheby

bool dftfe::dftParameters::overlapComputeCommunCheby

◆ overlapComputeCommunOrthoRR

bool dftfe::dftParameters::overlapComputeCommunOrthoRR

◆ periodicX

bool dftfe::dftParameters::periodicX

◆ periodicY

bool dftfe::dftParameters::periodicY

◆ periodicZ

bool dftfe::dftParameters::periodicZ

◆ pinnedNodeForPBC

bool dftfe::dftParameters::pinnedNodeForPBC

◆ poissonGPU

bool dftfe::dftParameters::poissonGPU

◆ printKE

bool dftfe::dftParameters::printKE

◆ pseudoPotentialFile

std::string dftfe::dftParameters::pseudoPotentialFile

◆ pseudoTestsFlag

bool dftfe::dftParameters::pseudoTestsFlag

◆ pspCutoffImageCharges

double dftfe::dftParameters::pspCutoffImageCharges

◆ pureState

bool dftfe::dftParameters::pureState

◆ radiusAtomBall

double dftfe::dftParameters::radiusAtomBall

◆ readWfcForPdosPspFile

bool dftfe::dftParameters::readWfcForPdosPspFile

◆ reproducible_output

bool dftfe::dftParameters::reproducible_output

◆ restaFermiWavevector

double dftfe::dftParameters::restaFermiWavevector

◆ restartFolder

std::string dftfe::dftParameters::restartFolder

◆ restartSpinFromNoSpin

bool dftfe::dftParameters::restartSpinFromNoSpin

◆ restaScreeningLength

double dftfe::dftParameters::restaScreeningLength

◆ restrictToOnePass

bool dftfe::dftParameters::restrictToOnePass

◆ reuseDensityGeoOpt

dftfe::uInt dftfe::dftParameters::reuseDensityGeoOpt

◆ reuseLanczosUpperBoundFromFirstCall

bool dftfe::dftParameters::reuseLanczosUpperBoundFromFirstCall

◆ reuseWfcGeoOpt

bool dftfe::dftParameters::reuseWfcGeoOpt

◆ saveQuadData

bool dftfe::dftParameters::saveQuadData

◆ scalapackBlockSize

dftfe::uInt dftfe::dftParameters::scalapackBlockSize

◆ scalapackParalProcs

dftfe::uInt dftfe::dftParameters::scalapackParalProcs

◆ selfConsistentSolverEnergyTolerance

double dftfe::dftParameters::selfConsistentSolverEnergyTolerance

◆ selfConsistentSolverTolerance

double dftfe::dftParameters::selfConsistentSolverTolerance

◆ singlePrecLRD

bool dftfe::dftParameters::singlePrecLRD

◆ smearedNuclearCharges

bool dftfe::dftParameters::smearedNuclearCharges

◆ smearTval

double dftfe::dftParameters::smearTval

◆ solverMode

std::string dftfe::dftParameters::solverMode

◆ spinMixingEnhancementFactor

double dftfe::dftParameters::spinMixingEnhancementFactor

◆ spinPolarized

dftfe::uInt dftfe::dftParameters::spinPolarized

◆ startingNormLRDLargeDamping

double dftfe::dftParameters::startingNormLRDLargeDamping

parameters for LRD preconditioner

◆ startingTempBOMD

double dftfe::dftParameters::startingTempBOMD

◆ startingWFCType

std::string dftfe::dftParameters::startingWFCType

◆ stressRelaxTol

double dftfe::dftParameters::stressRelaxTol

◆ subspaceRotDofsBlockSize

dftfe::uInt dftfe::dftParameters::subspaceRotDofsBlockSize

◆ tempControllerTypeBOMD

std::string dftfe::dftParameters::tempControllerTypeBOMD

◆ tensorOpType

std::string dftfe::dftParameters::tensorOpType

◆ thermostatTimeConstantBOMD

double dftfe::dftParameters::thermostatTimeConstantBOMD

◆ timeReversal

bool dftfe::dftParameters::timeReversal

◆ timeStepBOMD

double dftfe::dftParameters::timeStepBOMD

◆ topfrac

double dftfe::dftParameters::topfrac

◆ tot_magnetization

double dftfe::dftParameters::tot_magnetization

◆ TotalImages

dftfe::uInt dftfe::dftParameters::TotalImages

◆ TVal

double dftfe::dftParameters::TVal

◆ useAtomicMagnetizationGuessConstraintMag

bool dftfe::dftParameters::useAtomicMagnetizationGuessConstraintMag

◆ useDCCL

bool dftfe::dftParameters::useDCCL

◆ useDensityMatrixPerturbationRankUpdates

bool dftfe::dftParameters::useDensityMatrixPerturbationRankUpdates

◆ useDevice

bool dftfe::dftParameters::useDevice

◆ useDeviceDirectAllReduce

bool dftfe::dftParameters::useDeviceDirectAllReduce

◆ useELPA

bool dftfe::dftParameters::useELPA

◆ useELPADeviceKernel

bool dftfe::dftParameters::useELPADeviceKernel

◆ useEnergyResidualTolerance

bool dftfe::dftParameters::useEnergyResidualTolerance

◆ useFlatTopGenerator

bool dftfe::dftParameters::useFlatTopGenerator

◆ useLibXCForXCEvaluation

bool dftfe::dftParameters::useLibXCForXCEvaluation

◆ useMixedPrecCGS_SR

bool dftfe::dftParameters::useMixedPrecCGS_SR

◆ useMixedPrecCommunOnlyXtHXXtOX

bool dftfe::dftParameters::useMixedPrecCommunOnlyXtHXXtOX

◆ useMixedPrecSubspaceRotRR

bool dftfe::dftParameters::useMixedPrecSubspaceRotRR

◆ useMixedPrecXtHX

bool dftfe::dftParameters::useMixedPrecXtHX

◆ useMixedPrecXtOX

bool dftfe::dftParameters::useMixedPrecXtOX

◆ usePreconditioner

bool dftfe::dftParameters::usePreconditioner

◆ useReformulatedChFSI

bool dftfe::dftParameters::useReformulatedChFSI

◆ useSinglePrecCheby

bool dftfe::dftParameters::useSinglePrecCheby

◆ useSubspaceProjectedSHEPGPU

bool dftfe::dftParameters::useSubspaceProjectedSHEPGPU

◆ useSymm

bool dftfe::dftParameters::useSymm

◆ verbosity

dftfe::Int dftfe::dftParameters::verbosity

◆ vselfGPU

bool dftfe::dftParameters::vselfGPU

◆ wfcBlockSize

dftfe::uInt dftfe::dftParameters::wfcBlockSize

◆ writeDensityQuadData

bool dftfe::dftParameters::writeDensityQuadData

◆ writeDensitySolutionFields

bool dftfe::dftParameters::writeDensitySolutionFields

◆ writeDosFile

bool dftfe::dftParameters::writeDosFile

◆ writeLdosFile

bool dftfe::dftParameters::writeLdosFile

◆ writeLocalizationLengths

bool dftfe::dftParameters::writeLocalizationLengths

◆ writePdosFile

bool dftfe::dftParameters::writePdosFile

◆ writeStructreEnergyForcesFileForPostProcess

bool dftfe::dftParameters::writeStructreEnergyForcesFileForPostProcess

◆ writeWfcSolutionFields

bool dftfe::dftParameters::writeWfcSolutionFields

◆ XCType

std::string dftfe::dftParameters::XCType

◆ xlbomdKernelRankUpdateFDParameter

double dftfe::dftParameters::xlbomdKernelRankUpdateFDParameter

◆ xlbomdRestartChebyTol

double dftfe::dftParameters::xlbomdRestartChebyTol

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

workspace/include/dftParameters.h

Public Member Functions

Public Attributes