QuantumATK Reference Manual¶
Geometry¶
Lattices¶
Calculators¶
Common Parameters¶
DFT Calculators¶
MBPT Calculators¶
Semi-Empirical Calculator¶
Common parameters¶
Slater-Koster parameters¶
Huckel parameters¶
Counterpoise Correction¶
Low level entities¶
Analysis¶
Common Analysis¶
Bulk Analysis¶
Device Analysis¶
Study¶
Note
Study objects behave differently from analysis objects. See the Study object overview for more details.
Dynamics and Optimization¶
Optimization¶
Optimization Algorithms
Molecular Dynamics¶
Molecular Dynamics Methods
Surface Process Simulation¶
Hook Functions
Moment Tensor Potential¶
Monte Carlo¶
Constraints¶
MD Analysis¶
Image Interpolation Algorithms (NEB)¶
Defects¶
Characterization¶
Migration¶
COSMO-RS¶
Material Descriptions¶
Properties¶
Stored Data¶
Polymers¶
Builders And Equilibration¶
Potentials¶
Analysis¶
Input and Output¶
Periodic Table¶
Utilities¶
Plot¶
Main reference: NanoLab Plot Reference Manual.
The NanoLab Plot module makes it possible to create and manipulate publication quality plots. Read more in the dedicated NanoLab Plot Reference Manual.
- Plot
- Classes
- Plot.Arrow
- Plot.AttributesLabel
- Plot.Average
- Plot.Axis
- Plot.Colors
- Plot.Contour
- Plot.CurveFit
- Plot.Density
- Plot.Framing
- Plot.GridLayout
- Plot.Group
- Plot.HorizontalBar
- Plot.HorizontalFill
- Plot.HorizontalLine
- Plot.HorizontalStackedFill
- Plot.Label
- Plot.Line
- Plot.LineGroup
- Plot.Measure
- Plot.MultiLineResampler
- Plot.OverlayLayout
- Plot.Plot
- Plot.PlotFrame
- Plot.PlotModel
- Plot.PolynomialFit
- Plot.RollingAverage
- Plot.Scatter
- Plot.TransformedLine
- Plot.VerticalBar
- Plot.VerticalFill
- Plot.VerticalLine
- Plot.VerticalStackedFill
- Plot.WeightedLine
- Functions
- Classes
Full QuantumATK package¶
- QuantumATK
- Modules
- Classes
- Acidity
- AcousticDeformationPotentialSelfEnergy
- ActiveLearningSimulation
- AdaptiveGrid
- AdaptiveHistoryRestart
- AdaptiveKineticMonteCarlo
- AdsorbedSurfaceGenerator
- Usage Examples
- General
- AlgorithmParameters
- AllElectronDensity
- AlloyConfiguration
- AlloySite
- AlloyTrainingParameters
- AnalyticalSplit
- AndersonMixer
- Angle1Potential
- AngleCorrection6Potential
- AngularDistribution
- AtomicChemicalPotential
- AtomicChemicalPotentialList
- AtomicCompensationCharge
- AtomicShift
- BaderCharges
- Bandstructure
- BaseChemicalPotential
- BaseDefectGenerator
- BasisSet
- BasisSetInitialization
- BinaryNNTBTable
- BlochState
- BondConstraint
- BornEffectiveCharge
- BornEffectiveChargeParameters
- BoxRegion
- BravaisLatticeConstraint
- BrennerCalculator
- BuckinghamPotential
- BulkConfiguration
- COMB3FieldCorrection
- COMB3PairPotential
- COMB3Particle
- COMBCoulombOption
- COMBMixitPotential
- COMBOptimizationOption
- COMBOverCoordinationCorrection
- COMBPairPotential
- COMBParticle
- COMBPointWiseCoulomb
- COMBSMCoulomb
- COMBSelfEnergyCorrection
- COMBSelfEnergyCorrectionShan
- COMBTriplePotential
- CalculatedChemicalPotential
- ChargedPointDefect
- ChargedPointDefectConfiguration
- ChebyshevExpansionSolver
- CheckpointHandler
- ChemicalCompositionProfile
- ChemicalPotential
- CleanVacuumRegion
- CoarseGrainMapper
- CohesiveEnergyDensity
- ColdSmearing
- CombinedCalculator
- ComplexBandstructure
- ConfigurationDataContainer
- ConfigurationVelocities
- ConfinedOrbital
- ConstantPotential
- ContinuousRandomNetwork
- ContourParameters
- CoordinationNumber
- CoreShellHarmonicPotential
- CoreShellMorsePotential
- CoreShellOptimizationOption
- CosineAnglePotential
- CosinePowerTorsionPotential
- CosineTorsionPotential
- CosmoRS
- CosmoRSMixture
- CosmoRSParameterSets
- CosmoRSParameters
- CosmoRSSpeciesDatabase
- CosmoRealGas
- CosmoRealSolid
- CosmoRealSolvent
- CosmoRealSpecies
- CosmoSolvationParameters
- CosmoSolventSurface
- CoulombDSF
- CoulombDebye
- CoulombERFCPotential
- CoulombErf
- CoulombErfDSF
- CoulombEwald
- CoulombN2
- CoulombN2Spline
- CoulombOption
- CoulombQTaperPotential
- CoulombReaxFF
- CoulombSPME
- CoulombScale14Option
- CoulombSolver
- CrosslinkBuilder
- CrosslinkConnector
- CrosslinkReaction
- CrystalInterfaceTrainingParameters
- CrystalPropertyValidation
- CrystalStructurePrediction
- CrystalThermoChemistry
- CurrentDensity
- CustomExchangeCorrelation
- D3Potential
- D4Potential
- DDHCustomExchangeCorrelation
- DFTBDirectory
- DFTHalfParameters
- DampedDispersionPotential
- DefectCluster
- DefectDiffusionRates
- DefectDiffusivity
- DefectMigrationPaths
- DefectPairGenerator
- Defects
- DefectsParameters
- DeformationPotential
- DeltaTest
- Dense
- DensityOfStates
- DensityProfile
- DeviceAlgorithmParameters
- DeviceConfiguration
- DeviceDensityOfStates
- DeviceHuckelCalculator
- DeviceLCAOCalculator
- DevicePerformanceProfile
- DeviceSemiEmpiricalCalculator
- DeviceSlaterKosterCalculator
- DiagonalizationSolver
- DielectricTensor
- DiffractionPeak
- DirectSelfEnergy
- DirectSolver
- DirichletBoundaryCondition
- DispersionD3BJ
- DispersionD3Z
- DoubleContour
- DreidingAnglePotential
- DreidingPotentialBuilder
- DynamicalMatrix
- EAMfssetflPotential
- EAMsetflPotential
- EEMOption
- EEMSinglePotential
- ELPASolver
- EffectiveBandstructure
- EffectiveMass
- EffectivePotential
- Eigensolutions
- Eigenstate
- Eigenvalues
- ElasticConstants
- ElectricFieldConstraint
- ElectricFieldGradients
- ElectroOpticalTensor
- ElectrodeConstraint
- ElectronDensity
- ElectronDifferenceDensity
- ElectronLocalizationFunction
- ElectronPhononCoupling
- ElectronicInverseParticipationRatio
- ElectrostaticDifferencePotential
- ElectrostaticPotential
- ElementNNTBTable
- EmtPotential
- EndToEndDistances
- EquilibriumContour
- EquivalentBulk
- EvolutionarySQS
- ExactExchangeParameters
- ExchangeCorrelation
- ExchangeCorrelationPotential
- ExternalPotential
- ExtrapolationScheme
- ExtrapolationSelectionParameters
- FENEBondPotential
- FIRE
- FastFourier2DSolver
- FastFourierSolver
- FatBandstructure
- FeastSolver
- FermiDirac
- FermiSurface
- FiniteBiasSpinTransferTorque
- FixAtomByTagsConstraints
- FixAtomConstraints
- FixCenterOfMass
- FixElectricFieldCorrection
- FixStrain
- FixedSpin
- ForceBiasMonteCarlo
- ForceBiasMonteCarloNPTBerendsen
- ForceCappedEquilibration
- Forces
- FourierAnglePotential
- FourierImproperPotential
- FourierTorsionPotential
- FragmentCalculator
- Notes
- References
- FragmentGenerator
- FreeVolume
- FullDiagonalizationSolver
- GWCalculator
- GasSolubility
- GatePotentialAlignment
- GaussPotential
- GaussianAnglePotential
- GaussianSmearing
- General1Potential
- General2Potential
- General3Potential
- GeneralStiwe2Potential
- GeneralizedDavidsonSolver
- GilbertDamping
- GrainBoundaryGenerator
- GreensFunction
- GridData
- GridSampling
- GridValues
- GrimmeDFTD2
- GrimmeDFTD3
- HSECustomExchangeCorrelation
- HTSTEvent
- HTSTParameters
- HalgrenLipscomb
- HamiltonianDerivatives
- HarmonicAnglePotential
- HarmonicBondPotential
- HarmonicChargedPointDefect
- HarmonicCosineAnglePotential
- HarmonicUreyBradleyAnglePotential
- HartreeDifferencePotential
- HartreePotential
- HeisenbergExchange
- HotbitDirectory
- HuckelBasisParameters
- HuckelCalculator
- HuckelHamiltonianParametrization
- HydrogenOrbital
- HysteresisLoop
- IVCharacteristics
- IVCurve
- IdealGasThermoChemistry
- ImageDependentPairPotential
- ImageStressCorrection
- ImproperCosineTorsionPotential
- ImproperTorsionPotential
- InelasticIVCharacteristics
- InelasticTransmissionSpectrum
- InfraredSpectrum
- InitialSpin
- InterfaceBuilder
- Usage Examples
- Interface Builder
- Notes
- InterfaceMatch
- Interfaces
- Usage Examples
- General
- Notes
- Interstitial
- InterstitialGenerator
- IonicConductivity
- IsotropicFiniteSizeCorrectionParameters
- IterationControlParameters
- IterativeDiagonalizationSolver
- KDotPExpansion1D
- KDotPExpansion3D
- Kerker
- KineticEnergyDistribution
- KineticMonteCarlo
- KpointDensity
- KrylovSelfEnergy
- LBFGS
- LCAOCalculator
- Langevin
- LennardJonesMNPotential
- LennardJonesPotential
- LennardJonesShiftPotential
- LennardJonesSpline2Potential
- LennardJonesSplinePotential
- LinearInterpolation
- LiquidEquilibrium
- LocalBandstructure
- LocalDensityOfStates
- LocalDeviceDensityOfStates
- LocalStress
- LocalStructure
- MDMeasurement
- MDTrajectory
- MTPPotential
- MaddenDispersivePotential
- MaddenEwaldOption
- MaddenOptimizationOption
- MaddenParticle
- MaddenPolarizationDampingPotential
- MaddenRepulsivePotential
- MagneticAnisotropy
- MagneticAnisotropyEnergy
- MarkovChain
- MaxwellBoltzmannDistribution
- MeamElementPotential
- MeamGlobalOption
- MeamPairPotential
- MeamScreeningPotential
- MeanSquareDisplacement
- MethfesselPaxton
- MillerIndices
- Mobility
- ModelChargeCorrection
- ModifiedStiwe2Potential
- ModifiedStiwe3Potential
- MolecularConfigurationsParameters
- MolecularDynamicsSnapshotsParameters
- MolecularEnergySpectrum
- MolecularOrderParameter
- MoleculeConfiguration
- MolierePotential
- MomentTensorPotentialFittingParameters
- MomentTensorPotentialTraining
- MonkhorstPackGrid
- MorseBondPotential
- MorsePotential
- MullikenPopulation
- MultigridSolver
- MultipoleBoundaryCondition
- NPTBerendsen
- NPTBernettiBussi
- NPTMartynaTobiasKlein
- NRLHamiltonianParametrization
- NVEVelocityVerlet
- NVTBerendsen
- NVTBussiDonadioParrinello
- NVTNoseHoover
- NamedPointDefect
- NearestNeighbor
- NeumannBoundaryCondition
- NeutralAtom
- NeutronScattering
- NoStorage
- NonEquilibriumContour
- NonEquilibriumHeatExchange
- NonEquilibriumMomentumExchange
- NonLinearCoefficientsParameters
- NonuniformGridConjugateGradientSolver
- NormConservingPseudoPotential
- NormalizeByArea
- NormalizeByLength
- NormalizeByNumberOfAtoms
- NormalizeByVolume
- NudgedElasticBand
- NumericalAccuracyParameters
- NumericalOrbital
- OPLSMinPotentialBuilder
- OPLSPotentialBuilder
- OneShotSelfConsistentBornApproximation
- OnsiteShifts
- OpenMXBasisSet
- OpticalDeformationPotentialSelfEnergy
- OpticalSpectrum
- OptimizeDeviceConfiguration
- OptimizeGeometryParameters
- OptimizedFFTGridSampling
- OrbitalMoment
- OzakiContour
- PEXSISolver
- PPCGSolver
- PairPotential
- ParallelConjugateGradientSolver
- ParallelDevicePerformanceProfile
- ParallelParameters
- ParameterGrid
- PartialCharges
- PartialElectronDensity
- PartialStructureFactor
- ParticleIdentifier
- ParticleType
- PartitionCoefficient
- PeriodicBoundaryCondition
- PeriodicTableElement
- PhononBandstructure
- PhononDensityOfStates
- PhononTransmissionSpectrum
- Photocurrent
- PiezoelectricTensor
- PlaneWaveCalculator
- PlumedMetadynamics
- PointDefectLuminescence
- Polarization
- PolarizationOrbital
- PolarizationParameters
- PolymerEquilibration
- PolymerMonteCarloBuilder
- PolymerSegmentAnalyzer
- PolymerSequence
- PositionRestraint
- PristineConfiguration
- ProcessesPerNode
- ProjectedDensityOfStates
- ProjectedLocalDensityOfStates
- ProjectedPhononDensityOfStates
- Projection
- ProjectionGenerator
- ProjectionList
- PseudoPotentialProjectorShift
- PulayMixer
- QEqAtomicCharges
- QNumbers
- QuantumATKMTPPotential
- QuasiParticleConfigurationInteraction
- RSL2Potential
- RadialDistribution
- RadiusOfGyration
- RamanSpectrum
- RandomBlochWaveInitialization
- RandomDisplacementsParameters
- RandomSpin
- ReactionTemplate
- RealAxisContour
- ReaxFFAtomicCharges
- ReaxFFPotential
- RecursionSelfEnergy
- ReferenceChemicalPotential
- RegularKpointGrid
- RemoveElementFromSubstrate
- RepeatESPPartialCharges
- Repulsive12Potential
- RestartFromTrajectory
- RigidBody
- STM
- SaddleSearchParameters
- SaveInMemory
- ScatteringStates
- SecondHarmonicsGenerationSusceptibility
- SelfDiffusion
- SemiCircleContour
- SemiEmpiricalCalculator
- ShieldingTensors
- ShockleyReadHallRecombination
- ShockleyReadHallSupercellScalingCorrection
- SingleContour
- SlaterKosterCalculator
- SlaterKosterHamiltonianParametrization
- SlaterKosterOnsiteParameters
- SlaterKosterTable
- SlaterOrbital
- SolidSolubility
- SolvationEnergy
- SolventSurface
- SpaceGroupConstraint
- Sparse
- SparseGreensFunction
- SparseRecursionSelfEnergy
- SpecificHeatCapacity
- SphereRegion
- SpinDynamicsCurieTemperature
- SpinTransferTorque
- SplineInterpolation1D
- SplitInterstitial
- SplitInterstitialGenerator
- SteeredMolecularDynamics
- Stiwe2Potential
- Stiwe3Potential
- StoreOnDisk
- StrainConfigurationHook
- Stress
- Substitutional
- SubstitutionalGenerator
- SurfaceBandstructure
- SurfaceConfiguration
- SurfaceProcessSimulation
- SusceptibilityDerivatives
- SuttonChenPotential
- TabulatedBondPotential
- TaperedAnglePotential
- TemperatureProfile
- TersoffBrennerBOPairPotential
- TersoffBrennerCorrectionPotential
- TersoffBrennerCorrectionPotential2
- TersoffBrennerMolierePotential
- TersoffBrennerPairPotential
- TersoffBrennerPairPotential2
- TersoffBrennerPairPotential3
- TersoffBrennerSplinePotential
- TersoffBrennerTorsionCorrectionPotential
- TersoffBrennerTriplePotential
- TersoffBrennerTriplePotential2
- TersoffBrennerTriplePotential3
- TersoffBrennerTriplePotential4
- TersoffBrennerTriplePotential5
- TersoffDiag2Potential
- TersoffDiagPotential
- TersoffMixitPotential
- TersoffSingleTypePotential
- TersoffTriplePotential
- TersoffZBLPotential
- ThermalConductivity
- ThermalizeSubstrate
- TosiFumiPotential
- TotalEnergy
- TrainingSet
- Trajectory
- TransmissionEigenstate
- TransmissionEigenvalues
- TransmissionPathways
- TransmissionSpectrum
- TremoloXCalculator
- TremoloXPotentialSet
- TubeRegion
- TwoParticleCoulombInteractionFFTMethod
- TwoParticleCoulombInteractionPointChargeMethod
- UFFPotentialBuilder
- UpdateElectricFieldCorrection
- UserDefinedTabulatedPotential
- VFFBondBendingPotential
- VFFBondBendingStretchingPotential
- VFFBondStretchingPotential
- VFFCoplanarBondBendingPotential
- VFFCrossBondStretchingPotential
- VFFModifiedBondBendingPotential1
- VFFModifiedBondBendingStretchingPotential1
- VFFModifiedCoplanarBondBendingPotential1
- VFFModifiedCrossBondStretchingPotential1
- Vacancy
- VacancyGenerator
- VampireCMCAnisotropySimulation
- VampireConfigurationParameters
- VampireCurieTemperatureSimulation
- VampireFieldCoolSimulation
- VampireHysteresisLoopSimulation
- VampireStaticHysteresisLoopSimulation
- VaporPressure
- VelocityAutocorrelation
- VelocityDistribution
- VessalPotential
- VibrationalDensityOfStates
- VibrationalInverseParticipationRatio
- VibrationalMode
- VirtualCrystalBasisSet
- Viscosity
- VoidsizeDistribution
- WavefunctionOverlapsAndEnergyDifferences
- XRayScattering
- ZBLPotential
- ZBLStiwePotential
- ZeroVelocities
- Functions
- DoubleContourIntegralParameters
- EstimateBasisSetMeshCutoff
- EstimatePseudoPotentialMeshCutoff
- MakeTrajectory
- MemoryUsage
- MetropolisMonteCarlo
- MolecularDynamics
- NanoRibbon
- NanoSheet
- NanoTube
- OptimizeGeometry
- OptimizeNudgedElasticBand
- ParallelEnergyAndForces
- ParallelMapConfigurations
- SingleContourIntegralParameters
- SpecialThermalDisplacement
- TimeStampedForceBiasMonteCarlo
- addDoping
- allElements
- amorphousPrebuilder
- calculateBlochStates
- calculateDefaultContourIntegralLowerBound
- calculateDefaultDensityMeshCutoff
- calculateDefaultExactExchangeGridCutoff
- calculateDefaultWavefunctionCutoff
- calculateDensityMatrix
- calculateDynamicalMatrixAndOverlap
- calculateEffectiveMassTensor
- calculateEigensolutions
- calculateElectrodeHamiltonianAndOverlap
- calculateGreenFunctionComponent
- calculateHamiltonianAndOverlap
- calculateLCAOBasisSpilling
- calculateLinearResponseSpinTransferTorkance
- calculateNonSelfConsistentFiniteBiasSpinTransferTorque
- calculatePhononGreenFunctionComponent
- calculatePhononRetardedGreenFunction
- calculatePhononSelfEnergy
- calculateRetardedGreenFunction
- calculateSelfEnergy
- calculateTB09C
- calculateVelocity
- center
- changeDeviceLength
- checkNumberOfRepetitions
- counterpoiseCorrected
- createGridSampling
- crystalTrainingRandomDisplacements
- densityToNumberOfKpoints
- deviceFromBulk
- fitCell
- generateDefectsConfigurations
- generateHalfHeuslerAlloy
- generateHeuslerAlloy
- generateInitialPopulation
- generateRingConfigurations
- genericAlloy
- gridValues
- isMainProcess
- localExactExchangeFraction
- maximumClusterDiameter
- mergeCells
- minimalSurfaceWire
- mirror
- modifyDoping
- nldelete
- nlprint
- nlread
- nlrepack
- nlsave
- optimizeBasisSet
- orbitalInfo
- processIsMaster
- randomSeed
- readMetatext
- readTrainingData
- readVampireCurieTemperature
- readVampireHysteresisLoop
- readVampireTrajectory
- removeDoping
- repeat
- rotate
- runPackmol
- runVampireInSubprocess
- saveVerbositySettings
- scanOverNonLinearCoefficients
- selectNEBByBarrier
- setVerbosity
- showVerbosityRegions
- sort
- substitutionalAlloy
- supercell
- surfaceFromBulk
- symmetrizeConfiguration
- tagPolymerMolecules
- translate
- wrap
- writeVampireFiles