Navigation : Manual Input Variables Tutorials Developers Releases Input Variables A - B - C - D - E - F - G - H - I - K - L - M - N - O - P - Q - R - S - T - U - V - W - X Atomic Orbitals AOLoewdin AONormalize AOSubmesh AOThreshold AOTruncation Calculation Modes Geometry Optimization GOCenter GOConstrains GOFireIntegrator GOFireMass GOLineTol GOMaxIter GOMethod GOMinimumMove GOObjective GOStep GOTolerance GOType 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 HelmholtzCoulombGaugeTolerance HelmholtzEnforceCoulombGauge HelmholtzVisualizeBoxes InterpolationTestOrder SurfaceCorrection TestBatchOps TestHamiltonianApply TestMaxBlockSize TestMinBlockSize TestMode TestRepetitions TestType TestVectorPotentialType Unoccupied States UnoccShowOccStates UnoccUseTD CalculationMode ClassicalParticles LennardJonesEpsilon LennardJonesSigma ParticleCharge ParticleInitialPosition ParticleInitialVelocity DFTBPlusInterface InitialIonicTemperature MaxAngularMomentum SccTolerance Execution Accel AccelBenchmark AccelDevice AccelPlatform AllowCPUonly DisableAccel GPUAwareMPI InitializeGPUBuffers Debug Debug DebugTrapSignals ExperimentalFeatures ForceComplex InstrumentFunctions MPIDebugHook ReportMemory IO MaxwellRestartWriteInterval RestartOptions RestartWallTimePeriod RestartWrite RestartWriteInterval RestartWriteTime SlakoDir stderr stdout Walltime WorkDir Optimization HamiltonianApplyPacked MemoryLimit MeshBlockDirection MeshBlockSize MeshLocalBlockDirection MeshLocalBlockSize MeshLocalOrder MeshOrder NLOperatorCompactBoundaries OperateAccel OperateComplex OperateDouble 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 SymmetriesCompute SymmetriesTolerance Units Units UnitsOutput UnitsXYZFiles 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 MultigridMaxCycles MultigridPostsmoothingSteps MultigridPresmoothingSteps MultigridRelaxationFactor MultigridRelaxationMethod MultigridRestrictionMethod PSolver PoissonSolverPSolverParallelData AlphaFMM DeltaEFMM DressedOrbitals Poisson1DSoftCoulombParam PoissonCutoffRadius PoissonFFTKernel PoissonSolver PoissonSolverBoundaries PoissonSolverMaxIter PoissonSolverMaxMultipole PoissonSolverNodes PoissonSolverThreshold PoissonTestPeriodicThreshold XC DensityCorrection XCDensityCorrection XCDensityCorrectionCutoff XCDensityCorrectionMinimum XCDensityCorrectionNormalize XCDensityCorrectionOptimize DFTULevel HFSingularity HFSingularityNk HFSingularityNsteps HybridCAMParameters Interaction1D Interaction1DScreening KLIPhotonCOC libvdwxcDebug libvdwxcMode libvdwxcVDWFactor OEPLevel OEPMixing OEPMixingScheme OEPRemoveElectron PhotonModes PhotonXCEnergyMethod PhotonXCEtaC PhotonXCLambShift PhotonXCLambShiftOmegaCutoff PhotonXCLambShiftRenormalizeMass PhotonXCLDAKappa SCDMforPZSIC SICCorrection VDW_TS_cutoff VDW_TS_damping VDW_TS_sr VDWCorrection VDWD3Functional VDWSelfConsistent Xalpha XCFunctional XCKernel XCKernelLRCAlpha XCPhotonFunctional XCPhotonIncludeHartree XCUseGaugeIndependentKED AdaptivelyCompressedExchange CalculateDiamagneticCurrent CalculateSelfInducedMagneticField CurrentDensity EnablePhotons EwaldAlpha FilterPotentials ForceTotalEnforce GaugeFieldDelay GaugeFieldDynamics GaugeFieldPropagate GaugeVectorField GyromagneticRatio MagneticConstrain MagneticConstrainStrength MaxwellCouplingMode MaxwellDipoleField MultipolarExpansionTerms NDSFATimeIntegrationStep ParticleMass PauliHamiltonianTerms RashbaSpinOrbitCoupling RelativisticCorrection 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 LRConvAbsDens LRConvRelDens LRMaximumIter LRTolAdaptiveFactor LRTolIterWindow LRTolScheme Solver LinearSolver LinearSolverMaxIter LRTolFinalTol LRTolInitTol Static Polarization EMCalcDiagonalField EMStartDensityIsZeroField EMStaticElectricField EMVerbose EMWriteRestartDensities Sternheimer HamiltonianVariation PhotonEta Preorthogonalization Vibrational Modes CalcInfrared CalcNormalModeWfs Displacement SymmetrizeDynamicalMatrix MagneticGaugeCorrection ResponseMethod Math RootSolver RootSolver RootSolverAbsTolerance RootSolverMaxIter RootSolverRelTolerance SPARSKIT SPARSKITAbsTolerance SPARSKITIterOut SPARSKITKrylovSubspaceSize SPARSKITMaxIter SPARSKITRelTolerance SPARSKITSolver SPARSKITVerboseSolver Maxwell Boundaries MaxwellABPMLPower MaxwellABPMLReflectionError MaxwellABWidth MediumElectricSigma MediumEpsilonFactor MediumMagneticSigma MediumMuFactor MediumWidth Medium CheckPointsMediumFromFile LinearMediumBoxFile LinearMediumBoxShape LinearMediumBoxSize LinearMediumEdgeProfile LinearMediumProperties MediumDispersionType MediumPoleDamping MediumPoleEnergy MediumPoleStrength Output MaxwellFieldsCoordinate MaxwellTDOutput MediumCurrentCoordinates TD Propagation MaxwellTDETRSApprox PropagateSpatialMaxwellField AnalyticalExternalSource BesselBeamAxisShift CurrentDensityFactor ExternalCurrent ExternalSourceBesselOutput MaxwellAbsorbingBoundaries MaxwellBoundaryConditions MaxwellFunctions MaxwellHamiltonianOperator MaxwellIncidentWaves MaxwellPlaneWavesInBox MaxwellTestQuadrupole RegularizationFunction RegularizationFunctionWidth SpeedOfLightFactor TransverseFieldCalculation UserDefinedConstantSpatialMaxwellField UserDefinedInitialMaxwellStates UserDefinedMaxwellExternalCurrent Mesh Curvilinear Gygi CurvGygiA CurvGygiAlpha CurvGygiBeta Modine CurvModineJBar CurvModineJlocal CurvModineJrange CurvModineXBar CurvMethod Derivatives DerivativesOrder DerivativesStencil MultigridDerivativesOrder FFTs DoubleFFTParameter FFTLibrary FFTOptimize FFTPreparePlan NFFTCutoff NFFTGuruInterface NFFTOversampling NFFTPrecompute PNFFTCutoff PNFFTOversampling KPoints KPoints KPointsGrid KPointsPath KPointsReduced KPointsUseSymmetries KPointsUseTimeReversal QPointsGrid Simulation Box BoxCenter BoxCgalFile BoxShape BoxShapeImage BoxShapeUsDef LatticeParameters LatticeVectors Lsize Radius SymmetryBreakDir Xlength MeshIndexType MultigridLevels PeriodicBoundaryMask RegriddingInterpolationLevel RegriddingRescale 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 LinearMediumOutput LinearMediumOutputDir LocalMagneticMomentsSphereRadius MaxwellOutput MaxwellOutputInterval MaxwellOutputIterDir MomentumTransfer Output OutputDuringSCF OutputFormat OutputInterval OutputIterDir OutputMatrixElements OutputMEEnd OutputMEMultipoles OutputMEStart OutputWfsNumber SCF Convergence ConvAbsDens ConvAbsEv ConvEigenError ConvEnergy ConvRelDens ConvRelEv MaximumIter MaximumIterBerry Eigensolver CGAdditionalTerms CGDirection CGEnergyChangeThreshold CGOrthogonalizeAll ChebyshevFilterBoundMixing ChebyshevFilterDegree ChebyshevFilterLanczosOrder ChebyshevFilterNIter Eigensolver EigensolverImaginaryTime EigensolverMaxIter EigensolverMinimizationIter EigensolverTolerance OptimizeChebyshevFilterDegree Preconditioner PreconditionerFilterFactor PreconditionerIterationsMiddle PreconditionerIterationsPost PreconditionerIterationsPre StatesOrthogonalization SubspaceDiagonalization LCAO AtomsMagnetDirection GuessMagnetDensity LCAOAlternative LCAOComplexYlms LCAODiagTol LCAODimension LCAOExtraOrbitals LCAOKeepOrbitals LCAOMaximumOrbitalRadius LCAOSaveMemory LCAOScaleFactor LCAOStart Mixing MixField Mixing MixingKerker MixingKerkerFactor MixingPreconditioner MixingResidual MixingRestart MixingScheme MixInterval MixNumberSteps RDMFT RDMBasis RDMConvEner RDMHartreeFock RDMTolerance RDMToleranceFO SCFCalculateDipole SCFCalculateForces SCFCalculatePartialCharges SCFCalculateStress SCFinLCAO States ModelMB DensitytoCalc DescribeParticlesModelmb NDimModelmb NParticleModelmb NTypeParticleModelmb DegeneracyThreshold ExcessCharge ExtraStates ExtraStatesInPercent ExtraStatesToConverge InitialSpins Occupations OnlyUserDefinedInitialStates PhotoDopingBand PhotoDopingNumElectrons PhotoDopingSmearing RestartFixedOccupations RestartReorderOccs Smearing SmearingFunction SmearingMPOrder SpinComponents StatesRandomization SymmetrizeDensity TotalStates TransformStates UserDefinedStates System Coordinates Coordinates PDBCoordinates ReducedCoordinates XSFCoordinates XSFCoordinatesAnimStep XYZCoordinates Species AllElectronANCParam AllElectronSigma AllElectronType PseudopotentialSet Species SpeciesProjectorSphereThreshold SpeciesTimeDependent Velocities PDBVelocities RandomVelocityTemp Velocities XSFVelocities XYZVelocities Dimensions Interactions PeriodicDimensions StaticExternalPotentials Systems Time-Dependent Absorbing Boundaries ABCapHeight ABShape AbsorbingBoundaries ABWidth 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 MoveIons RecalculateGSDuringEvolution TDChebyshevTol TDDynamics TDEnergyUpdateIter TDExponentialMethod TDExpOrder TDIonicTimeScale TDLanczosTol TDMaxSteps TDPhotonicTimeScale TDPropagationTime TDPropagator TDSCFThreshold TDStepsWithSelfConsistency TDSystemPropagator TDTimeStep TemperatureFunction Thermostat ThermostatMass Response Dipole TDEasyAxis TDPolarization TDPolarizationDirection TDPolarizationEquivAxes TDPolarizationWprime TDDeltaKickTime TDDeltaStrength TDDeltaStrengthMode TDDeltaUserDefined TDKickFunction TDMomentumTransfer TDMultipleMomentumTransfer TDReducedMomentumTransfer TD Output TDExcitedStatesToProject TDFloquetDimension TDFloquetFrequency TDFloquetSample TDMultipoleLmax TDOutput TDOutputComputeInterval TDOutputDFTU TDOutputResolveStates TDProjStateStart MillerIndicesBasis TDExternalFields TDFreezeDFTUOccupations TDFreezeHXC TDFreezeOrbitals TDFreezeU TDFunctions TDGlobalForce TDScissor Utilities oct-casida_spectrum CasidaSpectrumBroadening CasidaSpectrumEnergyStep CasidaSpectrumMaxEnergy CasidaSpectrumMinEnergy CasidaSpectrumRotationMatrix oct-center-geom AxisType MainAxis oct-conductivity_spectrum ConductivityFromForces ConductivitySpectrumTimeStepFactor 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 PhotoelectronSpectrumOutput PhotoelectronSpectrumResolveStates oct-propagation_spectrum PropagationSpectrumDampFactor PropagationSpectrumDampMode PropagationSpectrumEndTime PropagationSpectrumEnergyStep PropagationSpectrumMaxEnergy PropagationSpectrumMinEnergy PropagationSpectrumSigmaDiagonalization PropagationSpectrumStartTime PropagationSpectrumSymmetrizeSigma PropagationSpectrumTransform PropagationSpectrumType SpectrumMethod SpectrumSignalNoise TransientAbsorptionReference oct-spin_susceptibility TransientMagnetizationReference oct-tdtdm SupercellDimensions TDTDMFrequencies TDTDMHoleCoordinates TDTDMHoleReducedCoordinates oct-unfold UnfoldEnergyStep UnfoldKPointsPath UnfoldLatticeParameters UnfoldLatticeVectors UnfoldMaxEnergy UnfoldMinEnergy UnfoldMode oct-vibrational_spectrum VibrationalSpectrumTime VibrationalSpectrumTimeStepFactor oct-wannier90 SCDMmu SCDMsigma Wannier90Files Wannier90Mode Wannier90Prefix Wannier90UseSCDM Wannier90UseTD oct-xyz-anim AnimationMultiFiles AnimationSampling Volume Alphabetic Index