QuantumATK Reference Manual¶
Geometry¶
Calculators¶
Common Parameters¶
DFT Calculators¶
Counterpoise Correction¶
Low level entities¶
- calculateHamiltonianAndOverlap
- calculateElectrodeHamiltonianAndOverlap
- calculateSelfEnergy
- calculateDensityMatrix
- orbitalInfo
- calculateRetardedGreenFunction
- calculateGreenFunctionComponent
- calculateDynamicalMatrixAndOverlap
- calculatePhononSelfEnergy
- calculatePhononRetardedGreenFunction
- calculatePhononGreenFunctionComponent
- calculateVelocity
- calculateTB09C
Analysis¶
Common Analysis¶
- Bader
- ElectronDensity
- ElectronLocalizationFunction
- ExchangeCorrelationPotential
- ElectronDifferenceDensity
- ElectrostaticDifferencePotential
- EffectivePotential
- ExternalPotential
- ChemicalPotential
- GridValues
- gridValues
- HTSTEvent
- MolecularEnergySpectrum
- TotalEnergy
- Forces
- Stress
- Eigenstate
- Eigenvalues
- MullikenPopulation
- SpecialThermalDisplacement
- PartialCharges
- Projection
- ProjectionList
- MakeTrajectory
- VibrationalMode
Bulk Analysis¶
- Bandstructure
- BornEffectiveCharge
- EffectiveBandstructure
- ComplexBandstructure
- FatBandstructure
- PhononBandstructure
- PhononDensityOfStates
- BlochState
- DensityOfStates
- DielectricTensor
- ProjectedDensityOfStates
- EffectiveMass
- GilbertDamping
- LocalBandstructure
- LocalDensityOfStates
- Mobility
- DeformationPotential
- HeisenbergExchange
- ElectroOpticalTensor
- ElectronPhononCoupling
- OpticalSpectrum
- OrbitalMoment
- PartialElectronDensity
- Polarization
- PiezoelectricTensor
- ElasticConstants
- LocalStress
- LocalStructure
- RamanSpectrum
- SecondHarmonicsGenerationSusceptibility
- ElectricFieldGradients
- ShieldingTensors
- STM
Device Analysis¶
- IVCurve
- TransmissionSpectrum
- InelasticTransmissionSpectrum
- PhononTransmissionSpectrum
- TransmissionPathways
- TransmissionEigenvalues
- TransmissionEigenstate
- DeviceDensityOfStates
- LocalDeviceDensityOfStates
- CurrentDensity
- SpinTransferTorque
- SurfaceBandstructure
- ProjectedLocalDensityOfStates
- Photocurrent
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
Constraints¶
MD Analysis¶
Image Interpolation Algorithms (NEB)¶
Input and Output¶
Periodic Table¶
Utilities¶
Full QuantumATK package¶
- Classes
- AdaptiveGrid
- AdaptiveKineticMonteCarlo
- AlgorithmParameters
- AlloyConfiguration
- AlloySite
- AnalyticalSplit
- AndersonMixer
- Angle1Potential
- AngleCorrection6Potential
- AngularDistribution
- AtomicCompensationCharge
- AtomicShift
- Bader
- Bandstructure
- BasisSet
- BasisSetInitialization
- BinaryNNTBTable
- BlochState
- BornEffectiveCharge
- BoxRegion
- BravaisLatticeConstraint
- BrennerCalculator
- BuckinghamPotential
- BulkConfiguration
- COMB3FieldCorrection
- COMB3PairPotential
- COMB3Particle
- COMBCoulombOption
- COMBMixitPotential
- COMBOptimizationOption
- COMBOverCoordinationCorrection
- COMBPairPotential
- COMBParticle
- COMBPointWiseCoulomb
- COMBSMCoulomb
- COMBSelfEnergyCorrection
- COMBSelfEnergyCorrectionShan
- COMBTriplePotential
- ChebyshevExpansionSolver
- CheckpointHandler
- ChemicalPotential
- ColdSmearing
- ComplexBandstructure
- ConfigurationVelocities
- ConfinedOrbital
- ConstantPotential
- ContourParameters
- CoordinationNumber
- CoreShellHarmonicPotential
- CoreShellMorsePotential
- CoreShellOptimizationOption
- CosineAnglePotential
- CosineTorsionPotential
- CoulombDSF
- CoulombDebye
- CoulombERFCPotential
- CoulombEwald
- CoulombN2
- CoulombN2Spline
- CoulombOption
- CoulombQTaperPotential
- CoulombSPME
- CrystalStructurePrediction
- CurrentDensity
- DFTBDirectory
- DFTHalfParameters
- DampedDispersionPotential
- DeformationPotential
- DeltaTest
- Dense
- DensityOfStates
- DensityProfile
- DeviceAlgorithmParameters
- DeviceConfiguration
- DeviceDensityOfStates
- DeviceHuckelCalculator
- DeviceLCAOCalculator
- DevicePerformanceProfile
- DeviceSemiEmpiricalCalculator
- DeviceSlaterKosterCalculator
- DiagonalizationSolver
- DielectricTensor
- DirectSelfEnergy
- DirectSolver
- DirichletBoundaryCondition
- DoubleContour
- DreidingAnglePotential
- DreidingPotentialBuilder
- DynamicalMatrix
- EAMfssetflPotential
- EAMsetflPotential
- ELPASolver
- EMTCalculator
- EffectiveBandstructure
- EffectiveMass
- EffectivePotential
- Eigenstate
- Eigenvalues
- ElasticConstants
- ElectricFieldGradients
- ElectroOpticalTensor
- ElectrodeConstraint
- ElectronDensity
- ElectronDifferenceDensity
- ElectronLocalizationFunction
- ElectronPhononCoupling
- ElectrostaticDifferencePotential
- ElectrostaticPotential
- ElementNNTBTable
- EmtPotential
- EndToEndDistances
- EquilibriumContour
- EquivalentBulk
- EvolutionarySQS
- ExchangeCorrelation
- Parameters for TB09-MGGA exchange-correlation
- Potential problems in spin polarized calculations
- Hubbard U
- DFT-1/2
- Abbreviations
- ExchangeCorrelationPotential
- ExternalPotential
- FENEBondPotential
- FIRE
- FastFourier2DSolver
- FastFourierSolver
- FatBandstructure
- FeastSolver
- FermiDirac
- FermiSurface
- FixAtomConstraints
- FixCenterOfMass
- FixStrain
- FixedSpin
- ForceBiasMonteCarlo
- ForceCappedEquilibration
- Forces
- FreeVolume
- GaussPotential
- GaussianAnglePotential
- GaussianSmearing
- General1Potential
- General2Potential
- General3Potential
- GeneralStiwe2Potential
- GeneralizedDavidsonSolver
- GilbertDamping
- The life-time broadening, \(\Lambda\)
- GrainBoundaryGenerator
- GreensFunction
- GridSampling
- GridValues
- GrimmeDFTD2
- GrimmeDFTD3
- HTSTEvent
- HTSTParameters
- HalgrenLipscomb
- HamiltonianDerivatives
- HarmonicAnglePotential
- HarmonicBondPotential
- HarmonicCosineAnglePotential
- HarmonicUreyBradleyAnglePotential
- HartreeDifferencePotential
- HartreePotential
- HeisenbergExchange
- HotbitDirectory
- HuckelBasisParameters
- HuckelCalculator
- HuckelHamiltonianParametrization
- HydrogenOrbital
- IVCharacteristics
- IVCurve
- ImageDependentPairPotential
- ImproperCosineTorsionPotential
- ImproperTorsionPotential
- InelasticTransmissionSpectrum
- InitialSpin
- InterfaceBuilder
- InterfaceMatch
- IterationControlParameters
- Kerker
- KineticEnergyDistribution
- KineticMonteCarlo
- KrylovSelfEnergy
- LBFGS
- LCAOCalculator
- Langevin
- LennardJonesMNPotential
- LennardJonesPotential
- LennardJonesShiftPotential
- LennardJonesSpline2Potential
- LennardJonesSplinePotential
- LinearInterpolation
- LocalBandstructure
- LocalDensityOfStates
- LocalDeviceDensityOfStates
- LocalStress
- LocalStructure
- MDMeasurement
- MDTrajectory
- MTPPotential
- MaddenDispersivePotential
- MaddenEwaldOption
- MaddenOptimizationOption
- MaddenParticle
- MaddenPolarizationDampingPotential
- MaddenRepulsivePotential
- MagneticAnisotropyEnergy
- References
- MarkovChain
- MaxwellBoltzmannDistribution
- MeamElementPotential
- MeamGlobalOption
- MeamPairPotential
- MeamScreeningPotential
- MeanSquareDisplacement
- MethfesselPaxton
- MillerIndices
- Mobility
- ModifiedStiwe2Potential
- ModifiedStiwe3Potential
- MolecularEnergySpectrum
- MoleculeConfiguration
- MolierePotential
- MonkhorstPackGrid
- MorseBondPotential
- MorsePotential
- MullikenPopulation
- MultigridSolver
- MultipoleBoundaryCondition
- NPTBerendsen
- NPTMartynaTobiasKlein
- NRLHamiltonianParametrization
- NVEVelocityVerlet
- NVTBerendsen
- NVTNoseHoover
- NearestNeighbor
- NeumannBoundaryCondition
- NeutralAtom
- NeutronScattering
- NoStorage
- NonEquilibriumContour
- NonEquilibriumHeatExchange
- NonEquilibriumMomentumExchange
- NormConservingPseudoPotential
- NudgedElasticBand
- NumericalAccuracyParameters
- NumericalOrbital
- OPLSPotentialBuilder
- OnsiteShifts
- OpenMXBasisSet
- OpticalSpectrum
- OptimizeDeviceConfiguration
- OptimizeGeometryParameters
- OptimizedFFTGridSampling
- OrbitalMoment
- OzakiContour
- PEXSISolver
- PPCGSolver
- PairPotential
- ParallelConjugateGradientSolver
- ParallelDevicePerformanceProfile
- ParallelParameters
- ParameterGrid
- PartialCharges
- PartialElectronDensity
- PartialStructureFactor
- ParticleIdentifier
- ParticleType
- PeriodicBoundaryCondition
- PeriodicTableElement
- PhononBandstructure
- PhononDensityOfStates
- PhononTransmissionSpectrum
- Photocurrent
- PiezoelectricTensor
- PlaneWaveCalculator
- PlumedMetadynamics
- Polarization
- PolarizationOrbital
- PolymerEquilibration
- PolymerMonteCarloBuilder
- PolymerSegmentAnalyzer
- PolymerSequence
- ProjectedDensityOfStates
- ProjectedLocalDensityOfStates
- Projection
- ProjectionGenerator
- ProjectionList
- PseudoPotentialProjectorShift
- PulayMixer
- QEqAtomicCharges
- QNumbers
- RSL2Potential
- RadialDistribution
- RadiusOfGyration
- RamanSpectrum
- RandomBlochWaveInitialization
- RandomSpin
- RealAxisContour
- ReaxFFAtomicCharges
- ReaxFFPotential
- RecursionSelfEnergy
- RegularKpointGrid
- Repulsive12Potential
- RigidBody
- STM
- SaddleSearchParameters
- SaveInMemory
- ScatteringStates
- SecondHarmonicsGenerationSusceptibility
- Theory
- Tensor indices and symmetries
- Convergence of results
- SemiCircleContour
- SemiEmpiricalCalculator
- ShieldingTensors
- SingleContour
- SlaterKosterCalculator
- SlaterKosterHamiltonianParametrization
- SlaterKosterOnsiteParameters
- SlaterKosterTable
- SlaterOrbital
- SpaceGroupConstraint
- Sparse
- SparseGreensFunction
- SparseRecursionSelfEnergy
- SpecificHeatCapacity
- SphereRegion
- SpinTransferTorque
- SplineInterpolation1D
- Stiwe2Potential
- Stiwe3Potential
- StoreOnDisk
- StrainConfigurationHook
- Stress
- SurfaceBandstructure
- References
- SurfaceConfiguration
- SusceptibilityDerivatives
- SuttonChenPotential
- TabulatedBondPotential
- TemperatureProfile
- TersoffBrennerBOPairPotential
- TersoffBrennerCorrectionPotential
- TersoffBrennerCorrectionPotential2
- TersoffBrennerMolierePotential
- TersoffBrennerPairPotential
- TersoffBrennerPairPotential2
- TersoffBrennerPairPotential3
- TersoffBrennerSplinePotential
- TersoffBrennerTorsionCorrectionPotential
- TersoffBrennerTriplePotential
- TersoffBrennerTriplePotential2
- TersoffBrennerTriplePotential3
- TersoffBrennerTriplePotential4
- TersoffBrennerTriplePotential5
- TersoffDiag2Potential
- TersoffDiagPotential
- TersoffMixitPotential
- TersoffSingleTypePotential
- TersoffTriplePotential
- TersoffZBLPotential
- TosiFumiPotential
- TotalEnergy
- Trajectory
- TransmissionEigenstate
- TransmissionEigenvalues
- TransmissionPathways
- TransmissionSpectrum
- TremoloXCalculator
- TremoloXPotentialSet
- TubeRegion
- UserDefinedTabulatedPotential
- VFFBondBendingPotential
- VFFBondBendingStretchingPotential
- VFFBondStretchingPotential
- VFFCoplanarBondBendingPotential
- VFFCrossBondStretchingPotential
- VFFModifiedBondBendingPotential1
- VFFModifiedBondBendingStretchingPotential1
- VFFModifiedCoplanarBondBendingPotential1
- VFFModifiedCrossBondStretchingPotential1
- VelocityAutocorrelation
- VelocityDistribution
- VessalPotential
- VibrationalDensityOfStates
- VibrationalMode
- VirtualCrystalBasisSet
- Viscosity
- VoidsizeDistribution
- ZBLPotential
- ZBLStiwePotential
- ZeroVelocities
- Functions
- DoubleContourIntegralParameters
- EstimateBasisSetMeshCutoff
- EstimatePseudoPotentialMeshCutoff
- MakeTrajectory
- MemoryUsage
- MolecularDynamics
- NanoRibbon
- NanoSheet
- NanoTube
- OptimizeGeometry
- OptimizeNudgedElasticBand
- ParallelEnergyAndForces
- ParallelMapConfigurations
- SingleContourIntegralParameters
- SpecialThermalDisplacement
- TimeStampedForceBiasMonteCarlo
- allElements
- amorphousPrebuilder
- calculateDensityMatrix
- calculateDynamicalMatrixAndOverlap
- calculateEffectiveMassTensor
- calculateElectrodeHamiltonianAndOverlap
- calculateGreenFunctionComponent
- calculateHamiltonianAndOverlap
- calculateLCAOBasisSpilling
- References
- calculatePhononGreenFunctionComponent
- calculatePhononRetardedGreenFunction
- calculatePhononSelfEnergy
- calculateRetardedGreenFunction
- calculateSelfEnergy
- calculateTB09C
- calculateVelocity
- checkNumberOfRepetitions
- counterpoiseCorrected
- densityToNumberOfKpoints
- generateHalfHeuslerAlloy
- generateHeuslerAlloy
- generateInitialPopulation
- gridValues
- mergeCells
- nldelete
- nlprint
- nlread
- nlrepack
- nlsave
- optimizeBasisSet
- orbitalInfo
- processIsMaster
- readMetatext
- runPackmol
- saveVerbositySettings
- setVerbosity
- showVerbosityRegions
- symmetrizeConfiguration
- tagPolymerMolecules
- writeMetatext