• Calculation Modes
    • CalculationMode
    • Geometry Optimization
      • GOCenter
      • GOConstrains
      • GOFireIntegrator
      • GOFireMass
      • GOLineTol
      • GOMaxIter
      • GOMethod
      • GOMinimumMove
      • GOObjective
      • GOStep
      • GOTolerance
      • PDBGOConstrains
      • XSFGOConstrains
      • XYZGOConstrains
    • Invert KS
      • InvertKSConvAbsDens
      • InvertKSGodbyMu
      • InvertKSGodbyPower
      • InvertKSMaxIter
      • InvertKSStellaAlpha
      • InvertKSStellaBeta
      • InvertKSTargetDensity
      • InvertKSVerbosity
      • InvertKSmethod
      • KSInversionAsymptotics
      • KSInversionLevel
    • Optimal Control
      • OCTCheckGradient
      • OCTClassicalTarget
      • OCTControlFunctionOmegaMax
      • OCTControlFunctionRepresentation
      • OCTControlFunctionType
      • OCTCurrentFunctional
      • OCTCurrentWeight
      • OCTDelta
      • OCTDirectStep
      • OCTDoubleCheck
      • OCTDumpIntermediate
      • OCTEps
      • OCTEta
      • OCTExcludedStates
      • OCTFilter
      • OCTFixFluenceTo
      • OCTFixInitialFluence
      • OCTHarmonicWeight
      • OCTInitialState
      • OCTInitialTransformStates
      • OCTInitialUserdefined
      • OCTLaserEnvelope
      • OCTLocalTarget
      • OCTMaxIter
      • OCTMomentumDerivatives
      • OCTNumberCheckPoints
      • OCTOptimizeHarmonicSpectrum
      • OCTPenalty
      • OCTPositionDerivatives
      • OCTRandomInitialGuess
      • OCTScheme
      • OCTSpatialCurrWeight
      • OCTStartIterCurrTg
      • OCTTargetDensity
      • OCTTargetDensityFromState
      • OCTTargetOperator
      • OCTTargetSpin
      • OCTTargetTransformStates
      • OCTTargetUserdefined
      • OCTTdTarget
      • OCTVelocityDerivatives
      • OCTVelocityTarget
    • Unoccupied States
      • UnoccShowOccStates
  • Execution
    • FromScratch
    • Splines
    • Accel
      • DisableAccel
      • OpenCLBenchmark
      • OpenCLDevice
      • OpenCLPlatform
    • Debug
      • Debug
      • DebugTrapSignals
      • ExperimentalFeatures
      • ForceComplex
      • MPIDebugHook
      • ReportMemory
    • IO
      • FlushMessages
      • RestartOptions
      • RestartWrite
      • RestartWriteInterval
      • WorkDir
      • stderr
      • stdout
    • Optimization
      • HamiltonianApplyPacked
      • MemoryLimit
      • MeshBlockSize
      • MeshOrder
      • NLOperatorCompactBoundaries
      • OperateComplex
      • OperateComplexSingle
      • OperateDouble
      • OperateOpenCL
      • OperateSingle
      • ProfilingAllNodes
      • ProfilingMode
      • StatesBlockSize
      • StatesCLDeviceMemory
      • StatesMirror
      • StatesPack
    • Parallelization
      • MeshPartition
      • MeshPartitionPackage
      • MeshPartitionStencil
      • MeshPartitionVirtualSize
      • MeshUseTopology
      • ParDomains
      • ParKPoints
      • ParOther
      • ParStates
      • ParallelXC
      • ParallelizationNumberSlaves
      • ParallelizationOfDerivatives
      • ParallelizationPoissonAllNodes
      • PartitionPrint
      • ScaLAPACKCompatible
    • Symmetries
      • SymmetriesCompute
    • Units
      • Units
      • UnitsOutput
      • UnitsXYZFiles
  • Hamiltonian
    • CalculateSelfInducedMagneticField
    • ClassicalPotential
    • CurrentDensity
    • EwaldAlpha
    • FilterPotentials
    • ForceTotalEnforce
    • GaugeFieldDelay
    • GaugeFieldDynamics
    • GaugeFieldPropagate
    • GaugeVectorField
    • GyromagneticRatio
    • IgnoreExternalIons
    • MassScaling
    • ParticleMass
    • RashbaSpinOrbitCoupling
    • RelativisticCorrection
    • SCDMCutoffRadius
    • SCDM_EXX
    • SCDM_verbose
    • SOStrength
    • StaticElectricField
    • StaticMagneticField
    • StaticMagneticField2DGauge
    • TheoryLevel
    • TimeZero
    • DFT+U
      • ACBN0RotationallyInvariant
      • ACBN0Screening
      • AOLoewdin
      • AONormalize
      • AOSubmeshForPeriodic
      • AOThreshold
      • AOTruncation
      • DFTUBasisFromStates
      • DFTUBasisStates
      • DFTUDoubleCounting
      • SkipSOrbitals
      • UseAllAtomicOrbitals
    • PCM
      • PCMCalcMethod
      • PCMCalculation
      • PCMCavity
      • PCMChargeSmearNN
      • PCMDebyeRelaxTime
      • PCMDrudeLDamping
      • PCMDrudeLOmega
      • PCMDynamicEpsilon
      • PCMEoM
      • PCMEoMInitialCharges
      • PCMEpsilonModel
      • PCMGamessBenchmark
      • PCMKick
      • PCMLocalField
      • PCMNonequilibrium
      • PCMQtotTol
      • PCMRadiusScaling
      • PCMRenormCharges
      • PCMSmearingFactor
      • PCMSolute
      • PCMSpheresOnH
      • PCMStaticEpsilon
      • PCMTessMinDistance
      • PCMTessSubdivider
      • PCMUpdateIter
      • PCMVdWRadii
    • Poisson
      • AlphaFMM
      • DeltaEFMM
      • Poisson1DSoftCoulombParam
      • PoissonCutoffRadius
      • PoissonFFTKernel
      • PoissonSolver
      • PoissonSolverBoundaries
      • PoissonSolverMaxIter
      • PoissonSolverMaxMultipole
      • PoissonSolverNodes
      • PoissonSolverThreshold
      • ISF
        • PoissonSolverISFParallelData
      • Multigrid
        • PoissonSolverMGMaxCycles
        • PoissonSolverMGPostsmoothingSteps
        • PoissonSolverMGPresmoothingSteps
        • PoissonSolverMGRelaxationFactor
        • PoissonSolverMGRelaxationMethod
        • PoissonSolverMGRestrictionMethod
    • XC
      • DFTULevel
      • Interaction1D
      • Interaction1DScreening
      • LB94_modified
      • LB94_threshold
      • OEPLevel
      • OEPMixing
      • SICCorrection
      • VDWCorrection
      • VDWD3Functional
      • VDWSelfConsistent
      • VDW_TS_cutoff
      • VDW_TS_damping
      • VDW_TS_sr
      • XCFunctional
      • XCKernel
      • XCKernelLRCAlpha
      • XCUseGaugeIndependentKED
      • Xalpha
      • libvdwxcDebug
      • libvdwxcMode
      • libvdwxcVDWFactor
      • DensityCorrection
        • XCDensityCorrection
        • XCDensityCorrectionCutoff
        • XCDensityCorrectionMinimum
        • XCDensityCorrectionNormalize
        • XCDensityCorrectionOptimize
  • Linear Response
    • MagneticGaugeCorrection
    • ResponseMethod
    • Casida
      • CasidaCalcForces
      • CasidaCalcForcesKernel
      • CasidaCalcForcesSCF
      • CasidaCalcTriplet
      • CasidaHermitianConjugate
      • CasidaKSEnergyWindow
      • CasidaKohnShamStates
      • CasidaMomentumTransfer
      • CasidaPrintExcitations
      • CasidaQuadratureOrder
      • CasidaTheoryLevel
      • CasidaTransitionDensities
      • CasidaWeightThreshold
    • KdotP
      • KdotPCalcSecondOrder
      • KdotPCalculateEffectiveMasses
      • KdotPEta
      • KdotPOccupiedSolutionMethod
      • KdotPUseNonLocalPseudopotential
      • KdotPVelMethod
    • Polarizabilities
      • BornChargeSumRuleCorrection
      • EMCalcBornCharges
      • EMCalcMagnetooptics
      • EMCalcRotatoryResponse
      • EMEta
      • EMForceNoKdotP
      • EMFreqs
      • EMFreqsSort
      • EMHyperpol
      • EMKPointOutput
      • EMMagnetoopticsNoHVar
      • EMOccupiedResponse
      • EMPerturbationType
      • EMWavefunctionsFromScratch
      • vdWNPoints
    • SCF in LR calculations
      • LRConvAbsDens
      • LRConvRelDens
      • LRMaximumIter
      • LRTolAdaptiveFactor
      • LRTolIterWindow
      • LRTolScheme
    • Solver
      • LRTolFinalTol
      • LRTolInitTol
      • LinearSolver
      • LinearSolverMaxIter
    • Static Polarization
      • EMCalcDiagonalField
      • EMStartDensityIsZeroField
      • EMStaticElectricField
      • EMVerbose
      • EMWriteRestartDensities
    • Sternheimer
      • HamiltonianVariation
      • Preorthogonalization
    • Vibrational Modes
      • CalcInfrared
      • CalcNormalModeWfs
      • Displacement
      • SymmetrizeDynamicalMatrix
  • Math
    • RootSolver
      • RootSolver
      • RootSolverAbsTolerance
      • RootSolverHavePolynomial
      • RootSolverMaxIter
      • RootSolverRelTolerance
      • RootSolverWSRadius
      • WatterstromODESolver
      • WatterstromODESolverNSteps
    • SPARSKIT
      • SPARSKITAbsTolerance
      • SPARSKITIterOut
      • SPARSKITKrylovSubspaceSize
      • SPARSKITMaxIter
      • SPARSKITRelTolerance
      • SPARSKITSolver
      • SPARSKITVerboseSolver
  • Mesh
    • DoubleGrid
    • DoubleGridOrder
    • MultiResolutionArea
    • MultiResolutionInterpolationOrder
    • MultigridLevels
    • Spacing
    • UseFineMesh
    • Curvilinear
      • CurvMethod
      • Gygi
        • CurvGygiA
        • CurvGygiAlpha
        • CurvGygiBeta
      • Modine
        • CurvModineJBar
        • CurvModineJlocal
        • CurvModineJrange
        • CurvModineXBar
    • Derivatives
      • DerivativesOrder
      • DerivativesStencil
      • MultigridDerivativesOrder
    • FFTs
      • DoubleFFTParameter
      • FFTLibrary
      • FFTOptimize
      • FFTPreparePlan
      • NFFTCutoff
      • NFFTGuruInterface
      • NFFTOversampling
      • NFFTPrecompute
      • PNFFTCutoff
      • PNFFTOversampling
    • KPoints
      • KPoints
      • KPointsGrid
      • KPointsPath
      • KPointsReduced
      • KPointsUseSymmetries
      • KPointsUseTimeReversal
    • Simulation Box
      • BoxShape
      • BoxShapeImage
      • BoxShapeUsDef
      • LatticeParameters
      • LatticeVectors
      • Lsize
      • Radius
      • SymmetryBreakDir
      • Xlength
  • Output
    • BandStructureComputeProjections
    • CurrentThroughPlane
    • DOSComputePDOS
    • DOSEnergyMax
    • DOSEnergyMin
    • DOSEnergyPoints
    • DOSGamma
    • ELFWithCurrentTerm
    • LocalMagneticMomentsSphereRadius
    • MomentumTransfer
    • Output
    • OutputDuringSCF
    • OutputFormat
    • OutputInterval
    • OutputIterDir
    • OutputLDA_U
    • OutputMEMultipoles
    • OutputMatrixElements
    • OutputWfsNumber
    • Output_KPT
    • BerkeleyGW
      • BerkeleyGW_CalcDipoleMtxels
      • BerkeleyGW_CalcExchange
      • BerkeleyGW_NumberBands
      • BerkeleyGW_VmtxelNumCondBands
      • BerkeleyGW_VmtxelNumValBands
      • BerkeleyGW_VmtxelPolarization
      • BerkeleyGW_Vxc_diag_nmax
      • BerkeleyGW_Vxc_diag_nmin
      • BerkeleyGW_Vxc_offdiag_nmax
      • BerkeleyGW_Vxc_offdiag_nmin
      • BerkeleyGW_WFN_filename
  • SCF
    • CalcEigenvalues
    • SCFCalculateDipole
    • SCFCalculateForces
    • SCFCalculatePartialCharges
    • SCFCalculateStress
    • SCFinLCAO
    • Convergence
      • ConvAbsDens
      • ConvAbsEv
      • ConvEigenError
      • ConvEnergy
      • ConvForce
      • ConvRelDens
      • ConvRelEv
      • MaximumIter
      • MaximumIterBerry
    • Eigensolver
      • CGAdditionalTerms
      • CGDirection
      • CGOrthogonalizeAll
      • Eigensolver
      • EigensolverImaginaryTime
      • EigensolverMaxIter
      • EigensolverMinimizationIter
      • EigensolverSkipKpoints
      • EigensolverTolerance
      • Preconditioner
      • PreconditionerFilterFactor
      • PreconditionerIterationsMiddle
      • PreconditionerIterationsPost
      • PreconditionerIterationsPre
      • StatesOrthogonalization
      • SubspaceDiagonalization
    • LCAO
      • AtomsMagnetDirection
      • GuessMagnetDensity
      • LCAOAlternative
      • LCAOComplexYlms
      • LCAODiagTol
      • LCAODimension
      • LCAOExtraOrbitals
      • LCAOKeepOrbitals
      • LCAOMaximumOrbitalRadius
      • LCAOScaleFactor
      • LCAOStart
    • Mixing
      • MixField
      • MixInterval
      • MixNumberSteps
      • Mixing
      • MixingPreconditioner
      • MixingResidual
      • MixingScheme
    • RDMFT
      • RDMBasis
      • RDMConvEner
      • RDMTolerance
  • States
    • DegeneracyThreshold
    • ExcessCharge
    • ExtraStates
    • ExtraStatesToConverge
    • InitialSpins
    • Occupations
    • OnlyUserDefinedInitialStates
    • RestartFixedOccupations
    • RestartReorderOccs
    • Smearing
    • SmearingFunction
    • SmearingMPOrder
    • SpinComponents
    • StatesRandomization
    • SymmetrizeDensity
    • TotalStates
    • TransformStates
    • UserDefinedStates
    • ModelMB
      • DensitytoCalc
      • DescribeParticlesModelmb
      • NDimModelmb
      • NParticleModelmb
      • NTypeParticleModelmb
  • System
    • Dimensions
    • PeriodicDimensions
    • Coordinates
      • Coordinates
      • PDBClassical
      • PDBCoordinates
      • ReducedCoordinates
      • XSFCoordinates
      • XSFCoordinatesAnimStep
      • XYZCoordinates
    • Species
      • PseudopotentialAutomaticParameters
      • PseudopotentialEnergyTolerance
      • PseudopotentialSet
      • Species
      • SpeciesProjectorSphereThreshold
      • SpeciesTimeDependent
    • Velocities
      • PDBVelocities
      • RandomVelocityTemp
      • Velocities
      • XSFVelocities
      • XYZVelocities
  • Time-Dependent
    • TDExternalFields
    • TDFreezeDFTUOccupations
    • TDFreezeHXC
    • TDFreezeOrbitals
    • TDFreezeU
    • TDFunctions
    • TDGlobalForce
    • TDScissor
    • Absorbing Boundaries
      • ABCapHeight
      • ABShape
      • ABWidth
      • AbsorbingBoundaries
    • PhotoElectronSpectrum
      • PESMask2PEnlargeFactor
      • PESMaskEnlargeFactor
      • PESMaskFilterCutOff
      • PESMaskIncludePsiA
      • PESMaskMode
      • PESMaskPlaneWaveProjection
      • PESMaskShape
      • PESMaskSize
      • PESMaskSpectEnergyMax
      • PESMaskSpectEnergyStep
      • PESMaskStartTime
      • PES_Flux_ARPES_grid
      • PES_Flux_AvoidAB
      • PES_Flux_BZones
      • PES_Flux_DeltaK
      • PES_Flux_EnergyGrid
      • PES_Flux_Gpoint_Upsample
      • PES_Flux_Kmax
      • PES_Flux_Lmax
      • PES_Flux_Lsize
      • PES_Flux_Offset
      • PES_Flux_Radius
      • PES_Flux_Shape
      • PES_Flux_StepsPhiK
      • PES_Flux_StepsPhiR
      • PES_Flux_StepsThetaK
      • PES_Flux_StepsThetaR
      • PES_Flux_UseMemory
      • PES_spm_DeltaOmega
      • PES_spm_OmegaMax
      • PES_spm_Radius
      • PES_spm_StepsPhiR
      • PES_spm_StepsThetaR
      • PES_spm_points
      • PES_spm_recipe
      • PhotoElectronSpectrum
    • Propagation
      • ArnoldiOrthogonalization
      • IonsConstantVelocity
      • IonsTimeDependentDisplacements
      • MoveIons
      • RecalculateGSDuringEvolution
      • TDDynamics
      • TDEnergyUpdateIter
      • TDExpOrder
      • TDExponentialMethod
      • TDIonicTimeScale
      • TDLanczosTol
      • TDMaxSteps
      • TDPropagationTime
      • TDPropagator
      • TDSCFThreshold
      • TDStepsWithSelfConsistency
      • TDTimeStep
      • TemperatureFunction
      • Thermostat
      • ThermostatMass
    • Response
      • TDDeltaKickTime
      • TDDeltaStrength
      • TDDeltaStrengthMode
      • TDDeltaUserDefined
      • TDKickFunction
      • TDMomentumTransfer
      • Dipole
        • TDPolarization
        • TDPolarizationDirection
        • TDPolarizationEquivAxes
        • TDPolarizationWprime
    • TD Output
      • TDExcitedStatesToProject
      • TDFloquetDimension
      • TDFloquetFrequency
      • TDFloquetSample
      • TDMultipoleLmax
      • TDOutput
      • TDOutputComputeInterval
      • TDOutputDFTU
      • TDProjStateStart
  • Utilities
    • Volume
    • oct-casida_spectrum
      • CasidaSpectrumBroadening
      • CasidaSpectrumEnergyStep
      • CasidaSpectrumMaxEnergy
      • CasidaSpectrumMinEnergy
      • CasidaSpectrumRotationMatrix
    • oct-center-geom
      • AxisType
      • MainAxis
    • oct-conductivity_spectrum
      • ConductivityFromForces
      • ConductivitySpectrumTimeStepFactor
    • oct-convert
      • ConvertEnd
      • ConvertEnergyMax
      • ConvertEnergyMin
      • ConvertEnergyStep
      • ConvertFTMethod
      • ConvertFilename
      • ConvertFolder
      • ConvertHow
      • ConvertIterateFolder
      • ConvertOutputFilename
      • ConvertOutputFolder
      • ConvertReadSize
      • ConvertScalarOperation
      • ConvertStart
      • ConvertStep
      • ConvertSubtract
      • ConvertSubtractFilename
      • ConvertSubtractFolder
    • oct-local_multipoles
      • LDBaderThreshold
      • LDEnd
      • LDExtraWrite
      • LDFilename
      • LDFolder
      • LDIonicDipole
      • LDIterateFolder
      • LDMultipoleLmax
      • LDOutput
      • LDOutputFormat
      • LDOverWrite
      • LDRadiiFile
      • LDRestart
      • LDRestartFolder
      • LDStart
      • LDStep
      • LDUpdate
      • LDUseAtomicRadii
      • LocalDomains
    • oct-photoelectron_spectrum
      • PhotoelectronSpectrumOutput
      • PhotoelectronSpectrumResolveStates
    • oct-propagation_spectrum
      • PropagationSpectrumDampFactor
      • PropagationSpectrumDampMode
      • PropagationSpectrumEndTime
      • PropagationSpectrumEnergyStep
      • PropagationSpectrumMaxEnergy
      • PropagationSpectrumSigmaDiagonalization
      • PropagationSpectrumStartTime
      • PropagationSpectrumSymmetrizeSigma
      • PropagationSpectrumTransform
      • PropagationSpectrumType
      • SpectrumMethod
      • SpectrumSignalNoise
      • TransientAbsorptionReference
    • oct-test
      • TestHamiltonianApply
      • TestMaxBlockSize
      • TestMinBlockSize
      • TestMode
      • TestRepetitions
      • TestType
    • oct-vibrational_spectrum
      • VibrationalSpectrumTime
      • VibrationalSpectrumTimeStepFactor
    • oct-xyz-anim
      • AnimationMultiFiles
      • AnimationSampling