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	inverseKerkerMixingParameter
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	restartNonCollinartFromCollinear
double	magPhi
double	magTheta
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
bool	noncolin
bool	hasSOC
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

◆ hasSOC

bool dftfe::dftParameters::hasSOC

◆ highestStateOfInterestForChebFiltering

dftfe::uInt dftfe::dftParameters::highestStateOfInterestForChebFiltering

◆ hubbardFileName

std::string dftfe::dftParameters::hubbardFileName

◆ innerAtomBallRadius

double dftfe::dftParameters::innerAtomBallRadius

◆ intervalSize

double dftfe::dftParameters::intervalSize

◆ inverseKerkerMixingParameter

double dftfe::dftParameters::inverseKerkerMixingParameter

◆ 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

◆ magPhi

double dftfe::dftParameters::magPhi

◆ magTheta

double dftfe::dftParameters::magTheta

◆ 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

◆ noncolin

bool dftfe::dftParameters::noncolin

◆ 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

◆ restartNonCollinartFromCollinear

bool dftfe::dftParameters::restartNonCollinartFromCollinear

◆ 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