Input Variables
- Atomic Orbitals
- Calculation Modes
- Geometry Optimization
- GOCenter
- GOConstrains
- GOFireIntegrator
- GOFireMass
- GOLineTol
- GOMaxIter
- GOMethod
- GOMinimumMove
- GOObjective
- GOStep
- GOTolerance
- PDBGOConstrains
- XSFGOConstrains
- XYZGOConstrains
- Invert KS
- InvertKSConvAbsDens
- InvertKSGodbyMu
- InvertKSGodbyPower
- InvertKSMaxIter
- InvertKSmethod
- InvertKSStellaAlpha
- InvertKSStellaBeta
- InvertKSTargetDensity
- InvertKSVerbosity
- 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
- Test
- InterpolationTestOrder
- TestBatchOps
- TestHamiltonianApply
- TestMaxBlockSize
- TestMinBlockSize
- TestMode
- TestRepetitions
- TestType
- Unoccupied States
- CalculationMode
- ClassicalParticles
- DFTBPlusInterface
- Execution
- Accel
- Debug
- IO
- FlushMessages
- MaxwellRestartWriteInterval
- RestartOptions
- RestartWrite
- RestartWriteInterval
- RestartWriteTime
- SlakoDir
- stderr
- stdout
- Walltime
- WorkDir
- Optimization
- HamiltonianApplyPacked
- MemoryLimit
- MeshBlockSize
- MeshOrder
- NLOperatorCompactBoundaries
- OperateAccel
- OperateComplex
- OperateComplexSingle
- OperateDouble
- OperateSingle
- ProfilingAllNodes
- ProfilingMode
- ProfilingOutputTree
- ProfilingOutputYAML
- StatesBlockSize
- StatesCLDeviceMemory
- StatesPack
- Parallelization
- MeshPartition
- MeshPartitionPackage
- MeshPartitionStencil
- MeshPartitionVirtualSize
- MeshUseTopology
- ParallelizationNumberSlaves
- ParallelizationOfDerivatives
- ParallelizationPoissonAllNodes
- ParallelXC
- ParDomains
- ParKPoints
- ParOther
- ParStates
- PartitionPrint
- ReorderRanks
- ScaLAPACKCompatible
- Symmetries
- Units
- FromScratch
- Hamiltonian
- DFT+U
- ACBN0IntersiteCutoff
- ACBN0IntersiteInteraction
- ACBN0RotationallyInvariant
- ACBN0Screening
- DFTUBasisFromStates
- DFTUBasisStates
- DFTUDoubleCounting
- DFTUPoissonSolver
- SkipSOrbitals
- UseAllAtomicOrbitals
- PCM
- PCMCalcMethod
- PCMCalculation
- PCMCavity
- PCMChargeSmearNN
- PCMDebyeRelaxTime
- PCMDrudeLDamping
- PCMDrudeLOmega
- PCMDynamicEpsilon
- PCMEoMInitialCharges
- PCMEpsilonModel
- PCMGamessBenchmark
- PCMKick
- PCMLocalField
- PCMQtotTol
- PCMRadiusScaling
- PCMRenormCharges
- PCMSmearingFactor
- PCMSolute
- PCMSpheresOnH
- PCMStaticEpsilon
- PCMTDLevel
- PCMTessMinDistance
- PCMTessSubdivider
- PCMUpdateIter
- PCMVdWRadii
- Poisson
- Multigrid
- PoissonSolverMGMaxCycles
- PoissonSolverMGPostsmoothingSteps
- PoissonSolverMGPresmoothingSteps
- PoissonSolverMGRelaxationFactor
- PoissonSolverMGRelaxationMethod
- PoissonSolverMGRestrictionMethod
- PSolver
- AlphaFMM
- DeltaEFMM
- DressedOrbitals
- Poisson1DSoftCoulombParam
- PoissonCutoffRadius
- PoissonFFTKernel
- PoissonSolver
- PoissonSolverBoundaries
- PoissonSolverMaxIter
- PoissonSolverMaxMultipole
- PoissonSolverNodes
- PoissonSolverThreshold
- PoissonTestPeriodicThreshold
- XC
- DensityCorrection
- XCDensityCorrection
- XCDensityCorrectionCutoff
- XCDensityCorrectionMinimum
- XCDensityCorrectionNormalize
- XCDensityCorrectionOptimize
- DFTULevel
- HFSingularity
- HFSingularityNk
- HFSingularityNsteps
- Interaction1D
- Interaction1DScreening
- KLIPhotonCOC
- libvdwxcDebug
- libvdwxcMode
- libvdwxcVDWFactor
- OEPLevel
- OEPMixing
- OEPMixingScheme
- PhotonModes
- SICCorrection
- VDW_TS_cutoff
- VDW_TS_damping
- VDW_TS_sr
- VDWCorrection
- VDWD3Functional
- VDWSelfConsistent
- Xalpha
- XCFunctional
- XCKernel
- XCKernelLRCAlpha
- XCUseGaugeIndependentKED
- AdaptivelyCompressedExchange
- CalculateSelfInducedMagneticField
- ClassicalPotential
- CurrentDensity
- EnablePhotons
- EwaldAlpha
- ExternalCurrent
- FilterPotentials
- ForceTotalEnforce
- GaugeFieldDelay
- GaugeFieldDynamics
- GaugeFieldPropagate
- GaugeVectorField
- GyromagneticRatio
- MassScaling
- MaxwellHamiltonianOperator
- MaxwellMediumCalculation
- ParticleMass
- RashbaSpinOrbitCoupling
- RelativisticCorrection
- RiemannSilbersteinSign
- SOStrength
- StaticElectricField
- StaticMagneticField
- StaticMagneticField2DGauge
- TheoryLevel
- TimeZero
- Linear Response
- Casida
- CasidaCalcForces
- CasidaCalcForcesKernel
- CasidaCalcForcesSCF
- CasidaCalcTriplet
- CasidaDistributedMatrix
- CasidaHermitianConjugate
- CasidaKohnShamStates
- CasidaKSEnergyWindow
- CasidaMomentumTransfer
- CasidaParallelEigensolver
- CasidaPrintExcitations
- CasidaQuadratureOrder
- CasidaTheoryLevel
- CasidaTransitionDensities
- CasidaWeightThreshold
- CasidaWriteDistributedMatrix
- PhotonmodesFilename
- 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
- Solver
- Static Polarization
- EMCalcDiagonalField
- EMStartDensityIsZeroField
- EMStaticElectricField
- EMVerbose
- EMWriteRestartDensities
- Sternheimer
- Vibrational Modes
- MagneticGaugeCorrection
- ResponseMethod
- Math
- Maxwell
- Coordinates
- CheckPointsMediumFromFile
- LinearMediumBoxFile
- LinearMediumBoxShape
- LinearMediumBoxSize
- LinearMediumEdgeProfile
- LinearMediumProperties
- MaxwellStates
- MaxwellIncidentWaves
- PropagateSpatialMaxwellField
- UserDefinedConstantSpatialMaxwellField
- UserDefinedInitialMaxwellStates
- UserDefinedMaxwellExternalCurrent
- Mesh
- Curvilinear
- Derivatives
- FFTs
- DoubleFFTParameter
- FFTLibrary
- FFTOptimize
- FFTPreparePlan
- NFFTCutoff
- NFFTGuruInterface
- NFFTOversampling
- NFFTPrecompute
- PNFFTCutoff
- PNFFTOversampling
- KPoints
- KPoints
- KPointsGrid
- KPointsPath
- KPointsReduced
- KPointsUseSymmetries
- KPointsUseTimeReversal
- QPointsGrid
- Simulation Box
- BoxShape
- BoxShapeImage
- BoxShapeUsDef
- LatticeParameters
- LatticeVectors
- Lsize
- Radius
- SymmetryBreakDir
- Xlength
- MultigridLevels
- PeriodicBoundaryMask
- Spacing
- SpiralBoundaryCondition
- Output
- BerkeleyGW
- BerkeleyGW_CalcDipoleMtxels
- BerkeleyGW_CalcExchange
- BerkeleyGW_Complex
- 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
- BandStructureComputeProjections
- CurrentThroughPlane
- DOSComputePDOS
- DOSEnergyMax
- DOSEnergyMin
- DOSEnergyPoints
- DOSGamma
- ELFWithCurrentTerm
- LocalMagneticMomentsSphereRadius
- MaxwellOutput
- MaxwellOutputInterval
- MaxwellOutputIterDir
- MomentumTransfer
- Output
- OutputDuringSCF
- OutputFormat
- OutputInterval
- OutputIterDir
- OutputMatrixElements
- OutputMEEnd
- OutputMEMultipoles
- OutputMEStart
- OutputWfsNumber
- SCF
- Convergence
- Eigensolver
- CGAdditionalTerms
- CGDirection
- CGEnergyChangeThreshold
- 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
- Mixing
- MixingPreconditioner
- MixingResidual
- MixingRestart
- MixingScheme
- MixInterval
- MixNumberSteps
- RDMFT
- SCFCalculateDipole
- SCFCalculateForces
- SCFCalculatePartialCharges
- SCFCalculateStress
- SCFinLCAO
- States
- ModelMB
- DegeneracyThreshold
- ExcessCharge
- ExtraStates
- ExtraStatesToConverge
- InitialSpins
- MaxwellPlaneWavesInBox
- Occupations
- OnlyUserDefinedInitialStates
- RestartFixedOccupations
- RestartReorderOccs
- Smearing
- SmearingFunction
- SmearingMPOrder
- SpinComponents
- StatesRandomization
- SymmetrizeDensity
- TotalStates
- TransformStates
- UserDefinedStates
- System
- Coordinates
- Coordinates
- PDBClassical
- PDBCoordinates
- ReducedCoordinates
- XSFCoordinates
- XSFCoordinatesAnimStep
- XYZCoordinates
- Species
- PseudopotentialAutomaticParameters
- PseudopotentialEnergyTolerance
- PseudopotentialSet
- Species
- SpeciesProjectorSphereThreshold
- SpeciesTimeDependent
- Velocities
- Dimensions
- Interactions
- PeriodicDimensions
- StaticExternalPotentials
- Systems
- Time-Dependent
- Absorbing Boundaries
- ABCapHeight
- ABShape
- AbsorbingBoundaries
- ABWidth
- MaxwellABPMLPower
- MaxwellABPMLReflectionError
- MaxwellABWidth
- MediumElectricSigma
- MediumEpsilonFactor
- MediumMagneticSigma
- MediumMuFactor
- MediumWidth
- PhotoElectronSpectrum
- PES_Flux_AnisotropyCorrection
- PES_Flux_ARPES_grid
- PES_Flux_DeltaK
- PES_Flux_EnergyGrid
- PES_Flux_Face_Dens
- PES_Flux_GridTransformMatrix
- PES_Flux_Kmax
- PES_Flux_Kmin
- PES_Flux_Lmax
- PES_Flux_Lsize
- PES_Flux_Momenutum_Grid
- PES_Flux_Offset
- PES_Flux_Parallelization
- PES_Flux_PhiK
- PES_Flux_Radius
- PES_Flux_RuntimeOutput
- PES_Flux_Shape
- PES_Flux_StepsPhiK
- PES_Flux_StepsPhiR
- PES_Flux_StepsThetaK
- PES_Flux_StepsThetaR
- PES_Flux_ThetaK
- PES_Flux_UseSymmetries
- PES_spm_DeltaOmega
- PES_spm_OmegaMax
- PES_spm_points
- PES_spm_Radius
- PES_spm_recipe
- PES_spm_StepsPhiR
- PES_spm_StepsThetaR
- PESMask2PEnlargeFactor
- PESMaskEnlargeFactor
- PESMaskFilterCutOff
- PESMaskIncludePsiA
- PESMaskMode
- PESMaskPlaneWaveProjection
- PESMaskShape
- PESMaskSize
- PESMaskSpectEnergyMax
- PESMaskSpectEnergyStep
- PESMaskStartTime
- PhotoElectronSpectrum
- Propagation
- ArnoldiOrthogonalization
- InteractionTiming
- IonsConstantVelocity
- IonsTimeDependentDisplacements
- MaxwellAbsorbingBoundaries
- MaxwellBoundaryConditions
- MaxwellTDETRSApprox
- MaxwellTDIntervalSteps
- MaxwellTDOperatorMethod
- MaxwellTDSCFThreshold
- MoveIons
- RecalculateGSDuringEvolution
- TDDynamics
- TDEnergyUpdateIter
- TDExponentialMethod
- TDExpOrder
- TDIonicTimeScale
- TDLanczosTol
- TDMaxSteps
- TDMaxwellKSRelaxationSteps
- TDMaxwellTDRelaxationSteps
- TDPhotonicTimeScale
- TDPropagationTime
- TDPropagator
- TDSCFThreshold
- TDStepsWithSelfConsistency
- TDSystemPropagator
- TDTimeStep
- TemperatureFunction
- Thermostat
- ThermostatMass
- Response
- Dipole
- TDDeltaKickTime
- TDDeltaStrength
- TDDeltaStrengthMode
- TDDeltaUserDefined
- TDKickFunction
- TDMomentumTransfer
- TDMultipleMomentumTransfer
- TD Output
- MaxwellTDOutput
- TDExcitedStatesToProject
- TDFloquetDimension
- TDFloquetFrequency
- TDFloquetSample
- TDMultipoleLmax
- TDOutput
- TDOutputComputeInterval
- TDOutputDFTU
- TDOutputResolveStates
- TDProjStateStart
- MaxwellFunctions
- TDExternalFields
- TDFreezeDFTUOccupations
- TDFreezeHXC
- TDFreezeOrbitals
- TDFreezeU
- TDFunctions
- TDGlobalForce
- TDScissor
- Utilities
- oct-casida_spectrum
- CasidaSpectrumBroadening
- CasidaSpectrumEnergyStep
- CasidaSpectrumMaxEnergy
- CasidaSpectrumMinEnergy
- CasidaSpectrumRotationMatrix
- oct-center-geom
- oct-conductivity_spectrum
- oct-convert
- ConvertEnd
- ConvertEnergyMax
- ConvertEnergyMin
- ConvertEnergyStep
- ConvertFilename
- ConvertFolder
- ConvertFTMethod
- ConvertHow
- ConvertIterateFolder
- ConvertOutputFilename
- ConvertOutputFolder
- ConvertReadSize
- ConvertScalarOperation
- ConvertStart
- ConvertStep
- ConvertSubtract
- ConvertSubtractFilename
- ConvertSubtractFolder
- oct-local_multipoles
- LDBaderThreshold
- LDEnd
- LDFilename
- LDFolder
- LDIonicDipole
- LDIterateFolder
- LDMultipoleLmax
- LDOutput
- LDOutputFormat
- LDOverWrite
- LDRadiiFile
- LDRestart
- LDRestartFolder
- LDStart
- LDStep
- LDUpdate
- LDUseAtomicRadii
- LocalDomains
- oct-photoelectron_spectrum
- oct-propagation_spectrum
- PropagationSpectrumDampFactor
- PropagationSpectrumDampMode
- PropagationSpectrumEndTime
- PropagationSpectrumEnergyStep
- PropagationSpectrumMaxEnergy
- PropagationSpectrumMinEnergy
- PropagationSpectrumSigmaDiagonalization
- PropagationSpectrumStartTime
- PropagationSpectrumSymmetrizeSigma
- PropagationSpectrumTransform
- PropagationSpectrumType
- SpectrumMethod
- SpectrumSignalNoise
- TransientAbsorptionReference
- oct-spin_susceptibility
- oct-unfold
- UnfoldEnergyStep
- UnfoldKPointsPath
- UnfoldLatticeParameters
- UnfoldLatticeVectors
- UnfoldMaxEnergy
- UnfoldMinEnergy
- UnfoldMode
- oct-vibrational_spectrum
- oct-wannier90
- oct-xyz-anim
- Volume
- Alphabetic Index