Index

A

A, LennardJonesMNPotential Arguments, LennardJonesMNPotential Methods, Stiwe2Potential Arguments, Stiwe2Potential Methods, TosiFumiPotential Methods, BuckinghamPotential Arguments, BuckinghamPotential Methods, General1Potential Arguments, General1Potential Methods, General2Potential Arguments, General2Potential Methods, General3Potential Arguments, General3Potential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods
a, RSL2Potential Arguments, RSL2Potential Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods, COMBSelfEnergyCorrection Arguments, COMBSelfEnergyCorrection Methods, COMBSelfEnergyCorrectionShan Arguments, COMBSelfEnergyCorrectionShan Methods, Description
A (energy_unit), TosiFumiPotential Arguments
a0, TersoffZBLPotential Arguments, TersoffZBLPotential Methods
AbinitCalculator, AbinitCalculator
abinit_parameters, AbinitCalculator Arguments, AbinitCalculator Methods
accuracy, optimizeBasisSet Arguments, CoulombSPME Arguments, CoulombSPME Methods
acoustic_sum_rule, DynamicalMatrix Arguments
AdaptiveGrid, AdaptiveGrid
adaptive_directions, SpinTransferTorque Arguments
adaptive_method, SpinTransferTorque Arguments
additional_charge, ConfinedOrbital Arguments
algorithm, IterationControlParameters Arguments
AlgorithmParameters, AlgorithmParameters
algorithm_parameters, HuckelCalculator Arguments, LCAOCalculator Arguments, SlaterKosterCalculator Arguments
allElements, allElements
alpha, CoulombDSF Arguments, CoulombDSF Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffMixitPotential Arguments, TersoffMixitPotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, TersoffTriplePotential Arguments, TersoffTriplePotential Methods, MaddenParticle Arguments, MaddenParticle Methods, COMBSMCoulomb Arguments, COMBSMCoulomb Methods, Description
alphaij, TersoffTriplePotential Arguments, TersoffTriplePotential Methods
alphaik, TersoffTriplePotential Arguments, TersoffTriplePotential Methods
Ampere, Physical quantities and units
analysis, MakeTrajectory Arguments
AnalyticalSplit, AnalyticalSplit
analyzer, TremoloXPotentialSet Methods
Ang, Physical quantities and units
Angle1Potential, Angle1Potential
Angstrom, Physical quantities and units
AngularDistribution, AngularDistribution
angular_momenta, SlaterKosterOnsiteParameters Arguments, ProjectionList Arguments
angular_momentum, ConfinedOrbital Arguments, SlaterOrbital Arguments
Anisotropic, Input format for XC+U, Notes
apply_to_cartesian_direction, RigidBody Arguments
assumed_prefactor, HTSTEvent Arguments, HTSTEvent Methods
ATK_U, ATK_U
ATK_W, ATK_W
AtomicCompensationCharge, AtomicCompensationCharge
atomicNumber, ParticleType Arguments
AtomicShift, AtomicShift
atomic_displacement, DynamicalMatrix Arguments, HamiltonianDerivatives Arguments
atomic_mass_unit, Physical quantities and units
atomic_shifts, AtomicShift Arguments, AtomicCompensationCharge Arguments
atoms, ProjectionList Arguments
atom_i, MullikenPopulation Methods
atom_index, PartialCharges Methods, LocalStress Methods, LocalStructure Methods
atom_j, MullikenPopulation Methods
atom_selection, RigidBody Arguments, DensityProfile Arguments, KineticEnergyDistribution Arguments, MeanSquareDisplacement Arguments, TemperatureProfile Arguments, VelocityAutocorrelation Arguments, VelocityDistribution Arguments
avogadro_number, Physical quantities and units
axis, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, STM Methods

B

B, LennardJonesMNPotential Arguments, LennardJonesMNPotential Methods, Stiwe2Potential Arguments, Stiwe2Potential Methods, TosiFumiPotential Methods, General3Potential Arguments, General3Potential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, MaddenParticle Arguments, MaddenParticle Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods
b, RSL2Potential Arguments, RSL2Potential Methods, DampedDispersionPotential Arguments, DampedDispersionPotential Methods, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods, COMBSelfEnergyCorrection Arguments, COMBSelfEnergyCorrection Methods, COMBSelfEnergyCorrectionShan Arguments, COMBSelfEnergyCorrectionShan Methods, Description
B (length_unit^-1), TosiFumiPotential Arguments
b1, GaussPotential Arguments, GaussPotential Methods
b2, GaussPotential Arguments, GaussPotential Methods
b3, GaussPotential Arguments, GaussPotential Methods
B3LYP, Notes
Bader, Bader
band, EffectiveMass Methods, LocalBandstructure Methods
Bandstructure, Bandstructure
bands_above_fermi_level, DiagonalizationSolver Arguments, EffectiveMass Arguments, Bandstructure Arguments, LocalBandstructure Arguments, DensityOfStates Arguments, OpticalSpectrum Arguments
bands_below_fermi_level, EffectiveMass Arguments, LocalBandstructure Arguments, OpticalSpectrum Arguments
bands_per_electron, NumericalAccuracyParameters Arguments
band_index, EffectiveMass Arguments, LocalBandstructure Arguments
band_indices, calculateVelocity Arguments, calculateEffectiveMassTensor Arguments
barostat_timescale, NPTMelchionna Arguments
BaseCenteredMonoclinic, BravaisLattice
BaseCenteredOrthorhombic, BravaisLattice
base_orbital, PolarizationOrbital Arguments
base_orbitial, AnalyticalSplit Arguments
BasisSet, BasisSet
basis_set, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, AbinitCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
basis_sets, VirtualCrystalBasisSet Arguments
Bassani, Slater-Koster basis sets
bD, MaddenPolarizationDampingPotential Arguments, MaddenPolarizationDampingPotential Methods
beta, CoulombERFCPotential Arguments, CoulombERFCPotential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, MaddenParticle Arguments, MaddenParticle Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, Description
bf, TersoffZBLPotential Arguments, TersoffZBLPotential Methods
bias, InelasticTransmissionSpectrum Methods
biases, IVCurve Arguments
BlochState, BlochState
BLYP , Abbreviations, Notes
BodyCenteredCubic, BravaisLattice
BodyCenteredOrthorhombic, BravaisLattice
BodyCenteredTetragonal, BravaisLattice
Bohr, Physical quantities and units
boltzmann_constant, Physical quantities and units
bond_rcut, ReaxFFPotential Arguments, ReaxFFPotential Methods
boundary_conditions, MultigridSolver Arguments, DirectSolver Arguments, FastFourierSolver Arguments, FastFourier2DSolver Arguments
BoxRegion, BoxRegion
BP86 , Abbreviations
BPW91 , Abbreviations
bQ, MaddenPolarizationDampingPotential Arguments, MaddenPolarizationDampingPotential Methods
bravais_lattice, BulkConfiguration Arguments
BrennerCalculator, BrennerCalculator
broadening, DensityOfStates Methods, PhononDensityOfStates Methods, OpticalSpectrum Arguments
BuckinghamPotential, BuckinghamPotential
BulkConfiguration, BulkConfiguration
bulk_modulus, NPTMelchionna Arguments

C

c, Repulsive12Potential Arguments, Repulsive12Potential Methods, RSL2Potential Arguments, RSL2Potential Methods, SuttonChenPotential Arguments, SuttonChenPotential Methods, DampedDispersionPotential Arguments, DampedDispersionPotential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods, ConstantPotential Arguments, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, Description
C, CoulombQTaperPotential Arguments, CoulombQTaperPotential Methods, TosiFumiPotential Arguments, TosiFumiPotential Methods, General2Potential Arguments, General2Potential Methods, MaddenParticle Arguments, MaddenParticle Methods, MaddenRepulsivePotential Arguments, MaddenRepulsivePotential Methods
c1, GaussPotential Arguments, GaussPotential Methods
c2, GaussPotential Arguments, GaussPotential Methods
c3, GaussPotential Arguments, GaussPotential Methods
c6, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
C6, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
c8, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
C8, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
calculateDensityMatrix, calculateDensityMatrix
calculateDynamicalMatrixAndOverlap, calculateDynamicalMatrixAndOverlap
calculateEffectiveMassTensor, calculateEffectiveMassTensor
calculateGreenFunctionComponent, calculateGreenFunctionComponent
calculateHamiltonianAndOverlap, calculateHamiltonianAndOverlap
calculatePhononGreenFunctionComponent, calculatePhononGreenFunctionComponent
calculatePhononRetardedGreenFunction, calculatePhononRetardedGreenFunction
calculatePhononSelfEnergy, calculatePhononSelfEnergy
calculateRetardedGreenFunction, calculateRetardedGreenFunction
calculateSelfEnergy, calculateSelfEnergy
calculateVelocity, calculateVelocity
calculate_velocities, ElectronPhononCoupling Arguments
calculator, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, DeltaTest Arguments, optimizeBasisSet Arguments, DynamicalMatrix Arguments
calculators, NudgedElasticBand Methods
calculator_cls, counterpoiseCorrected Arguments
Calorie, Physical quantities and units
cartesian_coordinates, MoleculeConfiguration Arguments, BulkConfiguration Arguments
cD, MaddenPolarizationDampingPotential Arguments, MaddenPolarizationDampingPotential Methods
cell, gridValues Arguments
cellratio, CoulombSPME Arguments, CoulombSPME Methods
cell_origin, gridValues Arguments
cell_vectors, gridValues Arguments
central_region, DeviceConfiguration Arguments
centrosymmetry_neighbors, LocalStructure Arguments
chain_length, NVTNoseHooverChain Arguments
charge, HuckelCalculator Arguments, LCAOCalculator Arguments, SlaterKosterCalculator Arguments, ParticleType Arguments
ChebyshevExpansionSolver, ChebyshevExpansionSolver
checkNumberOfRepetitions, checkNumberOfRepetitions
CheckpointHandler, CheckpointHandler
checkpoint_handler, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
check_core_correction, NormConservingPseudoPotential Methods
ChemicalPotential, ChemicalPotential
chi, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffMixitPotential Arguments, TersoffMixitPotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods
chiR, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffMixitPotential Arguments, TersoffMixitPotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods
circle_eccentricity, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
circle_points, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
class_type, nlread Arguments
climbing_image, OptimizeNudgedElasticBand Arguments
Cloning, Cloning of ATK Python objects
COMBCoulomb, COMBCoulomb
COMBMixitPotential, COMBMixitPotential
COMBOverCoordinationCorrection, COMBOverCoordinationCorrection
COMBPairPotential, COMBPairPotential
COMBSelfEnergyCorrection, COMBSelfEnergyCorrection
COMBSelfEnergyCorrectionShan, COMBSelfEnergyCorrectionShan
COMBSingleTypePotential, COMBSingleTypePotential
COMBSMCoulomb, COMBSMCoulomb
COMBTriplePotential, COMBTriplePotential
comment, nlsave Arguments
ComplexBandstructure, ComplexBandstructure
component, SpinTransferTorque Methods
compressibility, NPTBerendsen Arguments
configuration, calculateHamiltonianAndOverlap Arguments, calculateDensityMatrix Arguments, orbitalInfo Arguments, calculateVelocity Arguments, calculateEffectiveMassTensor Arguments, DFTBDirectory Methods, HotbitDirectory Methods, MolecularEnergySpectrum Arguments, ElectronDifferenceDensity Arguments, ElectronDensity Arguments, Bader Arguments, ExchangeCorrelationPotential Arguments, ElectronLocalizationFunction Arguments, ElectrostaticDifferencePotential Arguments, EffectiveMass Arguments, EffectivePotential Arguments, ExternalPotential Arguments, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, DynamicalMatrix Arguments, HamiltonianDerivatives Arguments, ElectronPhononCoupling Arguments, Mobility Arguments, DeformationPotential Arguments, Bandstructure Arguments, LocalBandstructure Arguments, EffectiveBandstructure Arguments, PhononBandstructure Arguments, ComplexBandstructure Arguments, TotalEnergy Arguments, Forces Arguments, Stress Arguments, Eigenstate Arguments, BlochState Arguments, MullikenPopulation Arguments, ProjectionList Methods, DensityOfStates Arguments, PhononDensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, PartialCharges Arguments, CurrentDensity Arguments, ChemicalPotential Arguments, Polarization Arguments, PiezoelectricTensor Arguments, VibrationalMode Arguments, LocalStress Arguments, LocalStructure Arguments, ElasticConstants Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments, MolecularDynamics Arguments, OptimizeGeometry Arguments, NonEquilibriumMomentumExchange Arguments, checkNumberOfRepetitions Arguments
configurations, ParallelMapConfigurations Arguments, ParallelEnergyAndForces Arguments
ConfigurationVelocities, ConfigurationVelocities
configuration_list, NudgedElasticBand Arguments, optimizeBasisSet Arguments, MakeTrajectory Arguments
configuration_weights, optimizeBasisSet Arguments
ConfinedOrbital, ConfinedOrbital
confinement_power, ConfinedOrbital Arguments
confinement_start_radius, ConfinedOrbital Arguments
confinement_strength, ConfinedOrbital Arguments
ConstantPotential, ConstantPotential
constant_current, STM Methods
constant_z, STM Methods
constraints, DynamicalMatrix Arguments, HamiltonianDerivatives Arguments, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
constrain_electrodes, DynamicalMatrix Arguments
contour_parameters, DeviceHuckelCalculator Arguments, DeviceLCAOCalculator Arguments, DeviceSlaterKosterCalculator Arguments
contour_type, SingleContourIntegralParameters Arguments
contribution, calculateSelfEnergy Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononGreenFunctionComponent Arguments
contributions, TransmissionPathways Arguments, TransmissionEigenstate Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments
CoordinationNumber, CoordinationNumber
CoreShellHarmonicPotential, CoreShellHarmonicPotential
CoreShellMorsePotential, CoreShellMorsePotential
correction_extension, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
correlation, ExchangeCorrelation Arguments
cosTheta, COMBTriplePotential Arguments, COMBTriplePotential Methods
cosTheta0, Stiwe3Potential Arguments, Stiwe3Potential Methods
coulomb, TremoloXPotentialSet Methods
Coulomb, Physical quantities and units
CoulombDebye, CoulombDebye
CoulombDSF, CoulombDSF
CoulombERFCPotential, CoulombERFCPotential
CoulombN2, CoulombN2
CoulombN2Spline, CoulombN2Spline
CoulombOption, CoulombOption
CoulombQTaperPotential, CoulombQTaperPotential
CoulombSPME, CoulombSPME
counterpoiseCorrected, counterpoiseCorrected
coupling_matrix, DeformationPotential Methods
coupling_rates, TransmissionSpectrum Methods
CP2K, Slater-Koster basis sets
cQ, MaddenPolarizationDampingPotential Arguments, MaddenPolarizationDampingPotential Methods
CurrentDensity, CurrentDensity
cutoff_distance, STM Arguments
cutoff_radius, AngularDistribution Arguments, CoordinationNumber Arguments, NearestNeighbor Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments
cutoff_radius_coordination, LocalStructure Arguments
cutoff_radius_structure, LocalStructure Arguments

D

D, TosiFumiPotential Arguments, TosiFumiPotential Methods, MaddenParticle Arguments, MaddenParticle Methods
d, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods
DampedDispersionPotential, DampedDispersionPotential
damping_factor, GrimmeDFTD2 Arguments, IterationControlParameters Arguments
damping_factor_6, GrimmeDFTD3 Arguments
damping_factor_8, GrimmeDFTD3 Arguments
data, GridValues Arguments, gridValues Arguments
default, SparseRecursionSelfEnergy Methods
DeformationPotential, DeformationPotential
Degrees, Physical quantities and units
delta, TremoloXCalculator Methods, EffectiveMass Arguments, LocalBandstructure Arguments
DeltaTest, DeltaTest
Density Matrix, Electron density
Density matrix, Electron density
DensityOfStates, DensityOfStates
DensityProfile, DensityProfile
density_cutoff, NumericalAccuracyParameters Arguments
density_matrix_method, AlgorithmParameters Arguments
density_mesh_cutoff, NumericalAccuracyParameters Arguments
DeviceAlgorithmParameters, DeviceAlgorithmParameters
DeviceConfiguration, DeviceConfiguration
DeviceDensityOfStates, DeviceDensityOfStates
DeviceHuckelCalculator, DeviceHuckelCalculator
DeviceLCAOCalculator, DeviceLCAOCalculator
DeviceSlaterKosterCalculator, DeviceSlaterKosterCalculator
device_algorithm_parameters, DeviceHuckelCalculator Arguments, DeviceLCAOCalculator Arguments, DeviceSlaterKosterCalculator Arguments
device_configuration, calculateSelfEnergy Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculateDynamicalMatrixAndOverlap Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments
DFTBDirectory, DFTBDirectory
DiagonalizationSolver, DiagonalizationSolver
dielectric constant, Linear response coefficients, Notes
dielectric_regions, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
dipoleDistortion, MaddenParticle Arguments, MaddenParticle Methods
dipolePolarization, MaddenParticle Arguments, MaddenParticle Methods
direction, LocalBandstructure Methods
directions_cartesian, LocalBandstructure Arguments
directions_fractional, LocalBandstructure Arguments
direction_cartesian, EffectiveMass Arguments
direction_fractional, EffectiveMass Arguments
direction_index, DensityProfile Arguments, TemperatureProfile Arguments
DirectSelfEnergy, DirectSelfEnergy
DirectSolver, DirectSolver
DirichletBoundaryCondition, Solving the Poisson equation with a real-space solver
disable_stress, OptimizeGeometry Arguments
displacement field, Optical response functions
distances, PairPotential Arguments
DL, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods
DoubleContourIntegralParameters, DoubleContourIntegralParameters
DoubleZeta, LCAO basis set
DoubleZetaDoublePolarized, LCAO basis set
DoubleZetaPolarized, LCAO basis set
DU, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods
Dual, XC+U mean-field Hubbard term, Dual representation, Usage Examples
DualShell, XC+U mean-field Hubbard term, DualShell representation, Usage Examples
DynamicalMatrix, DynamicalMatrix
dynamical_matrix, calculateDynamicalMatrixAndOverlap Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments, PhononTransmissionSpectrum Arguments, InelasticTransmissionSpectrum Arguments, ElectronPhononCoupling Arguments, DeformationPotential Arguments, PhononBandstructure Arguments, PhononDensityOfStates Arguments, VibrationalMode Arguments
dynamical_matrix_parameters, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, BrennerCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, TremoloXCalculator Arguments

E

E0, CoreShellMorsePotential Arguments, CoreShellMorsePotential Methods
EAMfssetflPotential, EAMfssetflPotential
EAMsetflPotential, EAMsetflPotential
EffectiveBandstructure, EffectiveBandstructure
EffectiveMass, EffectiveMass
EffectivePotential, EffectivePotential
effective_mass_method, LocalBandstructure Arguments
Eigenstate, Eigenstate
ElasticConstants, ElasticConstants
ElectrodeConstraint.DensityMatrix, ElectrodeConstraint.DensityMatrix
electrodes, DeviceConfiguration Arguments
electrode_calculators, DeviceHuckelCalculator Arguments, DeviceLCAOCalculator Arguments, DeviceSlaterKosterCalculator Arguments
electrode_constraint, DeviceAlgorithmParameters Arguments
electrode_constraint_length, EquivalentBulk Arguments, NeutralAtom Arguments, Description
electrode_extensions, InelasticTransmissionSpectrum Arguments
electrode_temperatures, TransmissionSpectrum Methods, CurrentDensity Arguments
electrode_voltages, DeviceHuckelCalculator Arguments, DeviceLCAOCalculator Arguments, DeviceSlaterKosterCalculator Arguments, TransmissionSpectrum Methods
electron density, Electron density
ElectronDensity, ElectronDensity
ElectronDifferenceDensity, Electron difference density, ElectronDifferenceDensity
ElectronLocalizationFunction, ElectronLocalizationFunction
ElectronPhononCoupling, ElectronPhononCoupling
electronVolt, Physical quantities and units
electron_bands, ElectronPhononCoupling Arguments, DeformationPotential Arguments
electron_charge, Physical quantities and units
electron_density, Bader Arguments
electron_density_reference, Bader Arguments
electron_mass, Physical quantities and units
electron_phonon_coupling, Mobility Arguments
electron_temperature, NumericalAccuracyParameters Arguments
ElectrostaticDifferencePotential, ElectrostaticDifferencePotential
element, DeltaTest Methods, ATK_U Arguments, ATK_W Arguments, BasisSet Arguments, DFTBDirectory Methods, HotbitDirectory Methods, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
elements, MoleculeConfiguration Arguments, BulkConfiguration Arguments, DeltaTest Arguments, ProjectionList Arguments
element_pair, PairPotential Arguments
element_parameters, GrimmeDFTD2 Arguments
EMTCalculator, EMTCalculator
enable_symmetry, DensityOfStates Arguments, ElasticConstants Arguments
endpoint_energies, NudgedElasticBand Arguments
endpoint_forces, NudgedElasticBand Arguments
end_time, AngularDistribution Arguments, CoordinationNumber Arguments, DensityProfile Arguments, KineticEnergyDistribution Arguments, MeanSquareDisplacement Arguments, NearestNeighbor Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments, TemperatureProfile Arguments, VelocityAutocorrelation Arguments, VelocityDistribution Arguments
energies, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, EffectiveBandstructure Arguments, ComplexBandstructure Arguments, DensityOfStates Methods, PhononDensityOfStates Methods, DeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments, ProjectedLocalDensityOfStates Arguments
energy, calculateSelfEnergy Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, LocalDeviceDensityOfStates Arguments, SpinTransferTorque Arguments
energy_broadening, Mobility Arguments
energy_q0, Kerker Arguments
energy_qmax, Kerker Arguments
energy_step, STM Arguments
energy_weights, CurrentDensity Arguments
energy_zero_parameter, MolecularEnergySpectrum Arguments, TransmissionSpectrum Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, ComplexBandstructure Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments
epsilon, ParticleType Arguments, SuttonChenPotential Arguments, SuttonChenPotential Methods
epsilon14, ParticleType Arguments
equilibrium_method, DeviceAlgorithmParameters Arguments
EquivalentBulk, EquivalentBulk
error_measure, AdaptiveGrid Arguments
eta, calculateSelfEnergy Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments, MaddenParticle Arguments, MaddenParticle Methods, COMBCoulomb Arguments, COMBCoulomb Methods
eta_max, ElasticConstants Arguments
eV, Physical quantities and units
exchange, ExchangeCorrelation Arguments
Exchange-correlation, Exchange-correlation energy
ExchangeCorrelation, ExchangeCorrelation
ExchangeCorrelationPotential, ExchangeCorrelationPotential
exchange_correlation, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, AbinitCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods, GrimmeDFTD3 Arguments
exchange_interval, NonEquilibriumMomentumExchange Arguments
ExternalPotential, ExternalPotential
external_potential, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
external_stress, NPTMelchionna Arguments
extinction coefficient, Notes
extremum_correction, LocalBandstructure Methods
E_0, MorsePotential Arguments, MorsePotential Methods

F

FaceCenteredCubic, BravaisLattice
FaceCenteredOrthorhombic, BravaisLattice
FastFourier2DSolver, FastFourier2DSolver
FastFourierSolver, FastFourierSolver
FeastSolver, FeastSolver
fermi_function_poles, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
fermi_golden_rule_only, InelasticTransmissionSpectrum Arguments
fermi_line_points, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
fermi_shift, InelasticTransmissionSpectrum Methods, Mobility Arguments
FHIaimsCalculator, FHIaimsCalculator
fhiaims_parameters, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
file, ReaxFFPotential Arguments, EAMfssetflPotential Arguments, EAMsetflPotential Arguments
filename, MDTrajectory Methods, nlread Arguments, nlsave Arguments
fileName, UserDefinedTabulatedPotential Arguments
file_name, CheckpointHandler Arguments, NormConservingPseudoPotential Arguments
filling_method, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
filter_mesh_cutoff, BasisSet Arguments, optimizeBasisSet Arguments
final_band, DeformationPotential Methods
finite_difference_method, HTSTEvent Arguments, HTSTEvent Methods, DynamicalMatrix Arguments
FIRE, FIRE
first, NudgedElasticBand Methods
first_q_index, DeformationPotential Methods
fit_order, ElasticConstants Arguments
FixedSpin, FixedSpin
fixed_spins_energy, FixedSpin Arguments
FixStrain, FixStrain
fix_cartesian_direction, RigidBody Arguments
fix_strain, Stress Arguments
Forces, Forces
force_restart, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
force_timereversal, MonkhorstPackGrid Arguments
force_tolerance, DynamicalMatrix Arguments
Fourier Transform, Solving the Poisson equation using Fourier transform
fractional_coordinates, BulkConfiguration Arguments
friction, Langevin Arguments
function_values, AdaptiveGrid Arguments

I

i, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, SpinTransferTorque Methods, STM Methods
identifier, ATK_U Arguments, ATK_W Arguments
image_distance, NudgedElasticBand Arguments, NudgedElasticBand Methods
image_index, Trajectory Methods, MDTrajectory Methods
include_three_body_term, GrimmeDFTD3 Arguments
index, NudgedElasticBand Methods
indices, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
InelasticTransmissionSpectrum, InelasticTransmissionSpectrum
infinitesimal, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments, STM Arguments
info_panel, AngularDistribution Arguments, CoordinationNumber Arguments, DensityProfile Arguments, KineticEnergyDistribution Arguments, NearestNeighbor Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments, TemperatureProfile Arguments, VelocityAutocorrelation Arguments, VelocityDistribution Arguments
InitialSpin, InitialSpin
initial_band, DeformationPotential Methods
initial_density_type, DeviceAlgorithmParameters Arguments
initial_pressure, optimizeBasisSet Arguments
initial_spin, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, DeltaTest Arguments
initial_state, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
initial_velocity, NVEVelocityVerlet Arguments, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, NVTNoseHooverChain Arguments, Langevin Arguments
integral_lower_bound, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
interaction_max_range, NumericalAccuracyParameters Arguments
interlaced, CoulombSPME Arguments, CoulombSPME Methods
interpolation_factor, InelasticTransmissionSpectrum Methods
ionization_potential, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
IterationControlParameters, IterationControlParameters
iteration_control_parameters, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, AbinitCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods, EquivalentBulk Arguments
IVCurve, IVCurve
i_degree, CoulombSPME Arguments, CoulombSPME Methods, CoulombN2Spline Arguments, CoulombN2Spline Methods

K

k, BulkConfiguration Methods, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, SpinTransferTorque Methods, STM Methods, MorsePotential Arguments, MorsePotential Methods, VessalPotential Arguments, VessalPotential Methods, CoreShellMorsePotential Arguments, CoreShellMorsePotential Methods, Angle1Potential Arguments, Angle1Potential Methods
K, COMBPairPotential Arguments, COMBPairPotential Methods, COMBMixitPotential Arguments, COMBMixitPotential Methods, COMBOverCoordinationCorrection Arguments, COMBOverCoordinationCorrection Methods, CoreShellHarmonicPotential Arguments, CoreShellHarmonicPotential Methods
K0, COMBTriplePotential Arguments, COMBTriplePotential Methods
K1, COMBTriplePotential Arguments, COMBTriplePotential Methods
K2, COMBTriplePotential Arguments, COMBTriplePotential Methods
K3, COMBTriplePotential Arguments, COMBTriplePotential Methods
K4, COMBTriplePotential Arguments, COMBTriplePotential Methods
K5, COMBTriplePotential Arguments, COMBTriplePotential Methods
K6, COMBTriplePotential Arguments, COMBTriplePotential Methods
kappa, CoulombDebye Arguments, CoulombDebye Methods, MaddenEwaldOption Arguments
kA_range, AdaptiveGrid Arguments
kB_range, AdaptiveGrid Arguments
keep_all_calculated_files, FHIaimsCalculator Methods
Kelvin, Physical quantities and units
Kerker, Kerker
kiloGram, Physical quantities and units
KineticEnergyDistribution, KineticEnergyDistribution
kmax6, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
kmax8, MaddenDispersivePotential Arguments, MaddenDispersivePotential Methods
kmaxD, MaddenPolarizationDampingPotential Arguments, MaddenPolarizationDampingPotential Methods
kmaxQ, MaddenPolarizationDampingPotential Arguments
Kohn-Sham Equations, Solving the Kohn-Sham equations in a basis set expansion
Kohn-Sham Hamiltonian, Kohn-Sham Hamiltonian
kpoint, calculateHamiltonianAndOverlap Arguments, calculateSelfEnergy Arguments, calculateDensityMatrix Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculateDynamicalMatrixAndOverlap Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments, calculateVelocity Arguments, calculateEffectiveMassTensor Arguments
kpoints, TransmissionSpectrum Arguments, TransmissionSpectrum Methods, TransmissionPathways Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, Bandstructure Arguments, EffectiveBandstructure Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments, AdaptiveGrid Arguments
kpoints_a, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_b, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_c, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_cartesian, ElectronPhononCoupling Arguments
kpoints_fractional, ElectronPhononCoupling Arguments
kpoints_weights, TransmissionSpectrum Arguments, LocalDeviceDensityOfStates Arguments
kpoint_cartesian, EffectiveMass Arguments, DeformationPotential Arguments, LocalBandstructure Arguments
kpoint_fractional, EffectiveMass Arguments, DeformationPotential Arguments, LocalBandstructure Arguments, VibrationalMode Arguments
KrylovSelfEnergy, KrylovSelfEnergy
Kubo-Greenwood , Notes
k_indices, InelasticTransmissionSpectrum Methods
k_point, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, ComplexBandstructure Arguments, BlochState Arguments, STM Arguments
k_points, FHIaimsCalculator Methods
k_point_sampling, NumericalAccuracyParameters Arguments

L

l, BulkConfiguration Methods, Stiwe3Potential Arguments, Stiwe3Potential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods
labels, nlsave Arguments
lambda_max, FeastSolver Arguments
lambda_min, KrylovSelfEnergy Arguments, FeastSolver Arguments
Langevin, Langevin
last, NudgedElasticBand Methods
last_q_index, DeformationPotential Methods
LCAOCalculator, LCAOCalculator
LDA, Local Density Approximation (LDA), Abbreviations
LDA+U, XC+U mean-field Hubbard term
LDAU, Local Density Approximation (LDA), XC+U mean-field Hubbard term, Abbreviations
left_boundary_type, SplineInterpolation1D Arguments
left_boundary_value, SplineInterpolation1D Arguments
LennardJonesMNPotential, LennardJonesMNPotential
LennardJonesPotential, LennardJonesPotential
LennardJonesSplinePotential, LennardJonesSplinePotential
lgvdw, ReaxFFPotential Arguments, ReaxFFPotential Methods
linear_dependence_threshold, IterationControlParameters Arguments
Local Density Approximation, Local Density Approximation (LDA)
LocalBandstructure, LocalBandstructure
LocalDeviceDensityOfStates, LocalDeviceDensityOfStates
LocalStress, LocalStress
LocalStructure, LocalStructure
logarithmic_bunching, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
logger, FHIaimsCalculator Methods
log_filenames, ParallelMapConfigurations Arguments, ParallelEnergyAndForces Arguments
log_filename_prefix, NudgedElasticBand Methods, OptimizeNudgedElasticBand Arguments
log_interval, MolecularDynamics Arguments, OptimizeNudgedElasticBand Arguments
LSDA, Local Density Approximation (LDA), Abbreviations
LSDAU, Local Density Approximation (LDA), XC+U mean-field Hubbard term, Abbreviations

M

m, LennardJonesMNPotential Arguments, LennardJonesMNPotential Methods, SuttonChenPotential Arguments, SuttonChenPotential Methods, TersoffSingleTypePotential Arguments, TersoffMixitPotential Arguments, TersoffMixitPotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, TersoffTriplePotential Arguments, TersoffTriplePotential Methods, COMBSingleTypePotential Arguments
MaddenDispersivePotential, MaddenDispersivePotential
MaddenEwaldOption, MaddenEwaldOption
MaddenParticle, MaddenParticle
MaddenPolarizationDampingPotential, MaddenPolarizationDampingPotential
MaddenRepulsivePotential, MaddenRepulsivePotential
magnetic_field, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
MakeTrajectory, MakeTrajectory
mask, NPTMelchionna Arguments
mass, ParticleType Arguments
maximum_damping, Kerker Arguments
maximum_energy, KineticEnergyDistribution Arguments
maximum_interaction_range, ElectronPhononCoupling Arguments, DeformationPotential Arguments
maximum_iteration, RecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments
maximum_neighbour_distance, GrimmeDFTD2 Arguments, GrimmeDFTD3 Arguments
maximum_number_of_levels, AdaptiveGrid Arguments
maximum_order, ChebyshevExpansionSolver Arguments
maximum_q_value, NeutronScattering Arguments, PartialStructureFactor Arguments
maximum_timestep, FIRE Arguments
maximum_velocity, VelocityDistribution Arguments
MaxwellBoltzmannDistribution, MaxwellBoltzmannDistribution
max_forces, ElasticConstants Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
max_interaction_range, DynamicalMatrix Arguments, checkNumberOfRepetitions Arguments
max_steps, IterationControlParameters Arguments, ElasticConstants Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
max_step_length, ElasticConstants Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
max_stress, OptimizeGeometry Arguments
MDTrajectory, MDTrajectory
md_trajectory, AngularDistribution Arguments, CoordinationNumber Arguments, DensityProfile Arguments, KineticEnergyDistribution Arguments, MeanSquareDisplacement Arguments, NearestNeighbor Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments, TemperatureProfile Arguments, VelocityAutocorrelation Arguments, VelocityDistribution Arguments
MeanSquareDisplacement, MeanSquareDisplacement
Meta-GGA, Meta-GGA
metallic_regions, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
Meter, Physical quantities and units
method, EffectiveMass Arguments, InelasticTransmissionSpectrum Arguments, ProjectedLocalDensityOfStates Arguments, MolecularDynamics Arguments
metric_q, PulayMixer Arguments
metric_scheme, PulayMixer Arguments
MGGA, Meta-GGA, Abbreviations
minimum_displacement, HTSTEvent Arguments, HTSTEvent Methods
mixing_variable, IterationControlParameters Arguments
Mobility, Mobility
mode, DeformationPotential Methods
modes, InelasticTransmissionSpectrum Methods
mode_index, VibrationalMode Methods
mode_indices, VibrationalMode Arguments
MolecularDynamics, MolecularDynamics
MolecularEnergySpectrum, MolecularEnergySpectrum
MoleculeConfiguration, MoleculeConfiguration
momenta, NormConservingPseudoPotential Arguments
MonkhorstPackGrid, MonkhorstPackGrid
MorsePotential, MorsePotential
mu, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods
MullikenPopulation, MullikenPopulation
atoms, Notes
orbitals, Notes
MultigridSolver, MultigridSolver
MultipoleBoundaryCondition, Solving the Poisson equation with a real-space solver
multiwell, ReaxFFPotential Arguments, ReaxFFPotential Methods

N

n, LennardJonesMNPotential Arguments, LennardJonesMNPotential Methods, SuttonChenPotential Arguments, SuttonChenPotential Methods, TersoffSingleTypePotential Arguments, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments
na, BulkConfiguration Methods, GridSampling Arguments, MonkhorstPackGrid Arguments
name, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, TremoloXPotentialSet Arguments
nanoMeter, Physical quantities and units
nanoNewton, Physical quantities and units
NanoRibbon, NanoRibbon
NanoSheet, NanoSheet
NanoTube, NanoTube
nb, BulkConfiguration Methods, GridSampling Arguments, MonkhorstPackGrid Arguments
nB, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods
nc, BulkConfiguration Methods, GridSampling Arguments, MonkhorstPackGrid Arguments
NCGGA, Abbreviations
NCGGAu, Abbreviations
NCLDA, Local Density Approximation (LDA), Abbreviations
NCLDAU, Abbreviations
NCMGGA, Abbreviations
nc_file, FHIaimsCalculator Methods
NearestNeighbor, NearestNeighbor
neb, HTSTEvent Arguments, OptimizeNudgedElasticBand Arguments
NeumannBoundaryCondition, Solving the Poisson equation with a real-space solver
NeutralAtom, NeutralAtom
NeutronScattering, NeutronScattering
Newton, Physical quantities and units
new_coordinates, NudgedElasticBand Methods
nlprint, nlprint
nlread, nlread
nlsave, nlsave
nl_object, nlsave Arguments
NoCheckpointHandler, Usage Examples
noncollinear_mixing, PulayMixer Arguments
noncollinear_restart, PulayMixer Arguments
NonEquilibriumMomentumExchange, NonEquilibriumMomentumExchange
non_equilibrium_method, DeviceAlgorithmParameters Arguments
NormConservingPseudoPotential, Pseudopotentials, NormConservingPseudoPotential
NPTBerendsen, NPTBerendsen
NPTMelchionna, NPTMelchionna
NudgedElasticBand, NudgedElasticBand
number_of_bands, PhononBandstructure Arguments, PhononDensityOfStates Arguments
number_of_eigenvalues, FeastSolver Arguments
number_of_frames, VibrationalMode Methods
number_of_history_steps, IterationControlParameters Arguments
number_of_initial_levels, AdaptiveGrid Arguments
number_of_reciprocal_points, NumericalAccuracyParameters Arguments
number_of_spins, ExchangeCorrelation Arguments
number_of_valence_electrons, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
NumericalAccuracyParameters, NumericalAccuracyParameters
numerical_accuracy_parameters, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, AbinitCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
NVEVelocityVerlet, NVEVelocityVerlet
NVTBerendsen, NVTBerendsen
NVTNoseHoover, NVTNoseHoover
NVTNoseHooverChain, NVTNoseHooverChain
n_eta, ElasticConstants Arguments

O

object, nlprint Arguments
object_id, nlread Arguments, nlsave Arguments
occupation, NormConservingPseudoPotential Arguments
occupations, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
omega, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffMixitPotential Arguments, TersoffMixitPotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, TersoffTriplePotential Arguments, TersoffTriplePotential Methods
Onsite, XC+U mean-field Hubbard term, Onsite representation
OnsiteShell, XC+U mean-field Hubbard term, OnsiteShell representation
onsite_hartree_shift, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
onsite_spin_orbit_split, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
onsite_spin_split, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
optical absorption, Notes
optical conductivity, Optical conductivity, Notes
Optical response functions, Optical response functions
OpticalSpectrum, OpticalSpectrum
optimizeBasisSet, optimizeBasisSet
OptimizeGeometry, OptimizeGeometry
OptimizeNudgedElasticBand, OptimizeNudgedElasticBand
optimizer, ElasticConstants Arguments
optimizer_method, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
optimize_geometry, PiezoelectricTensor Arguments
optimize_geometry_parameters, PiezoelectricTensor Arguments
option, TremoloXPotentialSet Methods
orbitalInfo, orbitalInfo
orbitals, ATK_U Arguments, ATK_W Arguments, BasisSet Arguments, HuckelBasisParameters Arguments
order, FastFourier2DSolver Arguments
ordering, TremoloXCalculator Methods

P

p, Stiwe2Potential Arguments, Stiwe2Potential Methods
padding_length, MoleculeConfiguration Arguments
PairPotential, PairPotential
pair_potentials, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
pair_selection, CoordinationNumber Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments
ParallelEnergyAndForces, ParallelEnergyAndForces
ParallelMapConfigurations, ParallelMapConfigurations
ParallelPulayMixer, ParallelPulayMixer
parallel_parameters, HuckelCalculator Arguments, HuckelCalculator Methods, DeviceHuckelCalculator Arguments, DeviceHuckelCalculator Methods, LCAOCalculator Arguments, LCAOCalculator Methods, DeviceLCAOCalculator Arguments, DeviceLCAOCalculator Methods, SlaterKosterCalculator Arguments, SlaterKosterCalculator Methods, DeviceSlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Methods, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
parameters, TremoloXCalculator Arguments
PartialCharges, PartialCharges
PartialStructureFactor, PartialStructureFactor
particle, TremoloXPotentialSet Methods
ParticleType, ParticleType
particleType, TersoffSingleTypePotential Arguments, MaddenParticle Arguments, ConstantPotential Arguments, COMBSingleTypePotential Arguments
particleType1, LennardJonesPotential Arguments, LennardJonesSplinePotential Arguments, LennardJonesMNPotential Arguments, Repulsive12Potential Arguments, RSL2Potential Arguments, CoulombERFCPotential Arguments, CoulombQTaperPotential Arguments, GaussPotential Arguments, Stiwe2Potential Arguments, Stiwe3Potential Arguments, SuttonChenPotential Arguments, MorsePotential Arguments, TosiFumiPotential Arguments, BuckinghamPotential Arguments, DampedDispersionPotential Arguments, General1Potential Arguments, General2Potential Arguments, General3Potential Arguments, VessalPotential Arguments, TersoffMixitPotential Arguments, TersoffDiagPotential Arguments, TersoffDiag2Potential Arguments, TersoffTriplePotential Arguments, TersoffZBLPotential Arguments, MaddenDispersivePotential Arguments, MaddenPolarizationDampingPotential Arguments, MaddenRepulsivePotential Arguments, UserDefinedTabulatedPotential Arguments, COMBPairPotential Arguments, COMBMixitPotential Arguments, COMBTriplePotential Arguments, COMBSelfEnergyCorrection Arguments, COMBSelfEnergyCorrectionShan Arguments, COMBCoulomb Arguments, COMBSMCoulomb Arguments, COMBOverCoordinationCorrection Arguments, CoreShellHarmonicPotential Arguments, CoreShellMorsePotential Arguments, Angle1Potential Arguments
particleType2, LennardJonesPotential Arguments, LennardJonesSplinePotential Arguments, LennardJonesMNPotential Arguments, Repulsive12Potential Arguments, RSL2Potential Arguments, CoulombERFCPotential Arguments, CoulombQTaperPotential Arguments, GaussPotential Arguments, Stiwe2Potential Arguments, Stiwe3Potential Arguments, SuttonChenPotential Arguments, MorsePotential Arguments, TosiFumiPotential Arguments, BuckinghamPotential Arguments, DampedDispersionPotential Arguments, General1Potential Arguments, General2Potential Arguments, General3Potential Arguments, VessalPotential Arguments, TersoffMixitPotential Arguments, TersoffDiagPotential Arguments, TersoffDiag2Potential Arguments, TersoffTriplePotential Arguments, TersoffZBLPotential Arguments, MaddenDispersivePotential Arguments, MaddenPolarizationDampingPotential Arguments, MaddenRepulsivePotential Arguments, UserDefinedTabulatedPotential Arguments, COMBPairPotential Arguments, COMBMixitPotential Arguments, COMBTriplePotential Arguments, COMBSelfEnergyCorrection Arguments, COMBSelfEnergyCorrectionShan Arguments, COMBCoulomb Arguments, COMBSMCoulomb Arguments, COMBOverCoordinationCorrection Arguments, CoreShellHarmonicPotential Arguments, CoreShellMorsePotential Arguments, Angle1Potential Arguments
particleType3, Stiwe3Potential Arguments, VessalPotential Arguments, TersoffTriplePotential Arguments, COMBTriplePotential Arguments, Angle1Potential Arguments
particleTypes, TremoloXPotentialSet Methods
path, DFTBDirectory Arguments, HotbitDirectory Arguments
PBE, Abbreviations, Notes
PBE0, Notes
PBES , Abbreviations
PBEsol, Notes
PeriodicBoundaryCondition, Solving the Poisson equation with a real-space solver
PeriodicTable, PeriodicTable
permittivity, CoulombOption Arguments
PhononBandstructure, PhononBandstructure
PhononDensityOfStates, PhononDensityOfStates
PhononTransmissionSpectrum, PhononTransmissionSpectrum
phonon_energy_maximum, InelasticTransmissionSpectrum Arguments
phonon_energy_minimum, InelasticTransmissionSpectrum Arguments
phonon_modes, InelasticTransmissionSpectrum Arguments, ElectronPhononCoupling Arguments, Mobility Arguments, DeformationPotential Arguments
phonon_temperature, PhononTransmissionSpectrum Methods
PiezoelectricTensor, PiezoelectricTensor
planck_constant, Physical quantities and units
points_in_regression, LocalBandstructure Methods
points_per_segment, DeformationPotential Arguments, Bandstructure Arguments, LocalBandstructure Arguments, EffectiveBandstructure Arguments, PhononBandstructure Arguments
Poisson equation, The Hartree Potential
poisson_solver, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, AbinitCalculator Arguments, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
polarizability, Linear response coefficients, Notes
Polarization, Polarization
PolarizationOrbital, PolarizationOrbital
post_step_hook, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
potential, TremoloXPotentialSet Methods
potentialType, TremoloXPotentialSet Methods
preconditioner, IterationControlParameters Arguments
preoptimization, OptimizeNudgedElasticBand Arguments
pressure_coupling_constant, NPTBerendsen Arguments
pre_step_hook, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
primitive_configuration, EffectiveBandstructure Arguments
principal, NormConservingPseudoPotential Arguments
principal_quantum_number, ConfinedOrbital Arguments, SlaterOrbital Arguments
processes_per_configuration, ParallelMapConfigurations Arguments, ParallelEnergyAndForces Arguments
processes_per_contour_point, GreensFunction Arguments, SparseGreensFunction Arguments
processes_per_kpoint, DiagonalizationSolver Arguments
processIsMaster, processIsMaster
product_configuration, HTSTEvent Methods
profile_resolution, NonEquilibriumMomentumExchange Arguments
ProjectedLocalDensityOfStates, ProjectedLocalDensityOfStates
ProjectionList, ProjectionList
projection_list, MolecularEnergySpectrum Arguments, Bandstructure Arguments, PhononBandstructure Arguments, Eigenstate Arguments, DensityOfStates Methods, DeviceDensityOfStates Methods
projection_point, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, STM Methods
projection_type, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, STM Methods
pseudo potential, Pseudopotentials
pseudopotential, BasisSet Arguments, optimizeBasisSet Arguments
pseudopotentials, Pseudopotentials
PulayMixer, PulayMixer
purge, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
PW, Abbreviations
PW91, Abbreviations
PZ, Abbreviations

R

R, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods, COMBCoulomb Arguments, COMBCoulomb Methods, COMBOverCoordinationCorrection Arguments, COMBOverCoordinationCorrection Methods
r0, COMBPairPotential Arguments, COMBPairPotential Methods, COMBMixitPotential Arguments, COMBMixitPotential Methods, CoreShellHarmonicPotential Arguments, CoreShellHarmonicPotential Methods, CoreShellMorsePotential Arguments, CoreShellMorsePotential Methods
RadialDistribution, RadialDistribution
radial_cutoff_radius, ConfinedOrbital Arguments
radial_step_size, ConfinedOrbital Arguments, NumericalAccuracyParameters Arguments
Radians, Physical quantities and units
RandomSpin, RandomSpin
reactant_configuration, HTSTEvent Methods
read_state, nlread Arguments
real_axis_infinitesimal, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
real_axis_kbt_padding_factor, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
real_axis_point_density, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
ReaxFFPotential, ReaxFFPotential
reciprocal_energy_cutoff, NumericalAccuracyParameters Arguments
RecursionSelfEnergy, RecursionSelfEnergy
reference, DeltaTest Arguments
refinement, Mobility Arguments
reflectivity, Notes
refractive index, Notes
remove_center_of_mass_momentum, MaxwellBoltzmannDistribution Arguments, ConfigurationVelocities Arguments
repeat, VibrationalMode Methods
repetitions, DynamicalMatrix Arguments, HamiltonianDerivatives Arguments
Repulsive12Potential, Repulsive12Potential
reservoir_pressure, NPTBerendsen Arguments
reservoir_temperature, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, Langevin Arguments
reservoir_temperatures, NVTNoseHooverChain Arguments
resolution, DensityProfile Arguments, KineticEnergyDistribution Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments, TemperatureProfile Arguments, VelocityDistribution Arguments
revPBE, Notes
rf, TersoffZBLPotential Arguments, TersoffZBLPotential Methods
rho, BuckinghamPotential Arguments, BuckinghamPotential Methods, General1Potential Arguments, General1Potential Methods, General2Potential Arguments, General2Potential Methods
rho1, VessalPotential Arguments, VessalPotential Methods, COMBCoulomb Arguments, Angle1Potential Arguments, Angle1Potential Methods
rho2, VessalPotential Arguments, VessalPotential Methods, Angle1Potential Arguments, Angle1Potential Methods
Rhombohedral, BravaisLattice
right_boundary_type, SplineInterpolation1D Arguments
right_boundary_value, SplineInterpolation1D Arguments
RigidBody, RigidBody
rmax1, VessalPotential Arguments, VessalPotential Methods
rmax2, VessalPotential Arguments, VessalPotential Methods
route, Bandstructure Arguments, EffectiveBandstructure Arguments, PhononBandstructure Arguments
RPA, Abbreviations
RPBE , Abbreviations
rPBE, Notes
RSL2Potential, RSL2Potential
Rydberg, Physical quantities and units
r_0, Stiwe3Potential Arguments, Stiwe3Potential Methods, MorsePotential Arguments, MorsePotential Methods
r_1, Stiwe3Potential Arguments, Stiwe3Potential Methods
r_13, Stiwe3Potential Arguments, Stiwe3Potential Methods
r_cut, CoulombSPME Arguments, CoulombDSF Arguments, CoulombDebye Arguments, CoulombN2 Arguments, CoulombN2Spline Arguments, LennardJonesPotential Arguments, LennardJonesSplinePotential Arguments, LennardJonesMNPotential Arguments, Repulsive12Potential Arguments, RSL2Potential Arguments, CoulombERFCPotential Arguments, CoulombQTaperPotential Arguments, GaussPotential Arguments, Stiwe2Potential Arguments, SuttonChenPotential Arguments, MorsePotential Arguments, TosiFumiPotential Arguments, BuckinghamPotential Arguments, DampedDispersionPotential Arguments, General1Potential Arguments, General2Potential Arguments, General3Potential Arguments, VessalPotential Arguments, MaddenDispersivePotential Arguments, MaddenEwaldOption Arguments, MaddenPolarizationDampingPotential Arguments, MaddenRepulsivePotential Arguments, COMBSelfEnergyCorrection Arguments, COMBSelfEnergyCorrectionShan Arguments, COMBSMCoulomb Arguments, Angle1Potential Arguments
r_i, CoulombN2Spline Arguments, LennardJonesSplinePotential Arguments, MorsePotential Arguments, MorsePotential Methods, TosiFumiPotential Arguments, TosiFumiPotential Methods, BuckinghamPotential Arguments, BuckinghamPotential Methods, DampedDispersionPotential Arguments, DampedDispersionPotential Methods, General1Potential Arguments, General1Potential Methods, General2Potential Arguments, General2Potential Methods, General3Potential Arguments, General3Potential Methods, VessalPotential Methods

S

S, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiagPotential Arguments, TersoffDiagPotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, COMBSingleTypePotential Arguments, COMBSingleTypePotential Methods, COMBPairPotential Arguments, COMBPairPotential Methods, COMBCoulomb Arguments, COMBCoulomb Methods, COMBOverCoordinationCorrection Arguments, COMBOverCoordinationCorrection Methods
saddle_configuration, HTSTEvent Methods
saddle_image_index, HTSTEvent Arguments
sample_configuration, STM Arguments
sampling, GridSampling Methods
save_partial, DensityOfStates Arguments
save_scattering_states, ScatteringStates Arguments
save_self_energies, DirectSelfEnergy Arguments, RecursionSelfEnergy Arguments, KrylovSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments
scale, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, SpinTransferTorque Methods, STM Methods
scaled_spins, InitialSpin Arguments, RandomSpin Arguments
ScatteringStates, ScatteringStates
scattering_length, NeutronScattering Arguments
scf_restart_step_length, ElasticConstants Arguments, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments, ParallelMapConfigurations Arguments
Second, Physical quantities and units
selfconsistent_configurations_filename, IVCurve Arguments
self_energy_calculator, calculateSelfEnergy Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, IVCurve Arguments, InelasticTransmissionSpectrum Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments, SpinTransferTorque Arguments, ProjectedLocalDensityOfStates Arguments
self_energy_calculator_complex, DeviceAlgorithmParameters Arguments
self_energy_calculator_real, DeviceAlgorithmParameters Arguments
SGGA, Generalized Gradient Approximation (GGA), Abbreviations
SGGAU, Generalized Gradient Approximation (GGA), XC+U mean-field Hubbard term, Abbreviations
Siemens, Physical quantities and units
sigma, ParticleType Arguments, SuttonChenPotential Arguments, SuttonChenPotential Methods, TosiFumiPotential Arguments, TosiFumiPotential Methods, General3Potential Arguments, General3Potential Methods
sigma14, ParticleType Arguments
SimpleCubic, BravaisLattice
SimpleMonoclinic, BravaisLattice
SimpleOrthorhombic, BravaisLattice
SimpleTetragonal, BravaisLattice
SingleContourIntegralParameters, SingleContourIntegralParameters
SingleZeta, LCAO basis set
SingleZetaPolarized, LCAO basis set
SlaterKoster, Offsite Hamiltonian in the Slater-Koster model
SlaterKosterCalculator, SlaterKosterCalculator
SlaterKosterOnsiteParameters, SlaterKosterOnsiteParameters
SlaterKosterTable, SlaterKosterTable
SlaterOrbital, Offsite terms in the extended Hückel model, SlaterOrbital
slater_coefficients, SlaterOrbital Arguments
SMGGA, Meta-GGA, Abbreviations
Smidstrup, Slater-Koster basis sets
SOGGA, Abbreviations
SOGGAU, Abbreviations
SOLDA, Spin-orbit coupling (SOC), Abbreviations
SOLDAU, Abbreviations
solvent, Solving the Poisson equation with a real-space solver
solvent_dielectric_constant, MultigridSolver Arguments, DirectSolver Arguments
SOMGGA, Abbreviations
SparseGreensFunction, SparseGreensFunction
SparseRecursionSelfEnergy, SparseRecursionSelfEnergy
sparse_threshold, DirectSelfEnergy Arguments, RecursionSelfEnergy Arguments, KrylovSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments
spectral_representation, InelasticTransmissionSpectrum Arguments
speed_of_light, Physical quantities and units
SphericalSymmetric, Input format for XC+U, Notes
spin, calculateHamiltonianAndOverlap Arguments, calculateSelfEnergy Arguments, calculateDensityMatrix Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculateVelocity Arguments, calculateEffectiveMassTensor Arguments, GridValues Arguments, GridValues Methods, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectiveMass Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionSpectrum Methods, TransmissionPathways Methods, TransmissionEigenvalues Methods, TransmissionEigenstate Arguments, TransmissionEigenstate Methods, InelasticTransmissionSpectrum Methods, DeformationPotential Methods, Bandstructure Methods, LocalBandstructure Methods, EffectiveBandstructure Methods, ComplexBandstructure Methods, Eigenstate Arguments, Eigenstate Methods, BlochState Arguments, BlochState Methods, MullikenPopulation Methods, DensityOfStates Methods, DeviceDensityOfStates Methods, LocalDeviceDensityOfStates Methods, OpticalSpectrum Methods, CurrentDensity Arguments, CurrentDensity Methods, SpinTransferTorque Methods, ProjectedLocalDensityOfStates Methods, STM Methods
Spin, Spin
Spin-polarized, Exchange-correlation energy
SpinTransferTorque, SpinTransferTorque
spin_directions, FixedSpin Arguments
spin_orbit, ExchangeCorrelation Arguments
spin_polarization, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
spin_type, GridValues Arguments
SplineInterpolation1D, SplineInterpolation1D
splineType, EAMfssetflPotential Arguments, EAMfssetflPotential Methods, EAMsetflPotential Arguments, EAMsetflPotential Methods, UserDefinedTabulatedPotential Arguments
split, DFTBDirectory Methods, HotbitDirectory Methods
split_norm, AnalyticalSplit Arguments
spring_constant, OptimizeNudgedElasticBand Arguments
stack_systems, BulkConfiguration Methods
start_mixing_after_step, IterationControlParameters Arguments
start_time, AngularDistribution Arguments, CoordinationNumber Arguments, DensityProfile Arguments, KineticEnergyDistribution Arguments, MeanSquareDisplacement Arguments, NearestNeighbor Arguments, NeutronScattering Arguments, PartialStructureFactor Arguments, RadialDistribution Arguments, TemperatureProfile Arguments, VelocityAutocorrelation Arguments, VelocityDistribution Arguments
stencil_order, EffectiveMass Arguments, LocalBandstructure Arguments
steps, MolecularDynamics Arguments
Stiwe2Potential, Stiwe2Potential
Stiwe3Potential, Stiwe3Potential
STM, STM
store_basis_on_grid, AlgorithmParameters Arguments, DeviceAlgorithmParameters Arguments
store_energy_density_matrix, AlgorithmParameters Arguments
store_grids, AlgorithmParameters Arguments, DeviceAlgorithmParameters Arguments
strain, PiezoelectricTensor Arguments
stream, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, BoxRegion Methods, NudgedElasticBand Methods, ExchangeCorrelation Methods, GridValues Methods, HTSTEvent Methods, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, Bader Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectiveMass Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionSpectrum Methods, PhononTransmissionSpectrum Methods, TransmissionPathways Methods, TransmissionEigenvalues Methods, TransmissionEigenstate Methods, InelasticTransmissionSpectrum Methods, DynamicalMatrix Methods, HamiltonianDerivatives Methods, ElectronPhononCoupling Methods, Mobility Methods, DeformationPotential Methods, Bandstructure Methods, LocalBandstructure Methods, EffectiveBandstructure Methods, PhononBandstructure Methods, ComplexBandstructure Methods, TotalEnergy Methods, Forces Methods, Stress Methods, Eigenstate Methods, BlochState Methods, MullikenPopulation Methods, DensityOfStates Methods, PhononDensityOfStates Methods, DeviceDensityOfStates Methods, LocalDeviceDensityOfStates Methods, OpticalSpectrum Methods, PartialCharges Methods, CurrentDensity Methods, ChemicalPotential Methods, Polarization Methods, PiezoelectricTensor Methods, VibrationalMode Methods, LocalStress Methods, LocalStructure Methods, ElasticConstants Methods, SpinTransferTorque Methods, ProjectedLocalDensityOfStates Methods, STM Methods, NonEquilibriumMomentumExchange Methods, nlprint Arguments
Stress, Stress
strict_bondpairs, ReaxFFPotential Arguments, ReaxFFPotential Methods
suppress_logging, FHIaimsCalculator Methods
susceptibility, Linear response coefficients
SuttonChenPotential, SuttonChenPotential
symbol, TremoloXPotentialSet Methods, ParticleType Arguments
symmetries, MonkhorstPackGrid Arguments
symmetrize, DynamicalMatrix Arguments
symmetry_label, EffectiveMass Arguments, DeformationPotential Arguments, LocalBandstructure Arguments

T

tags, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, TremoloXPotentialSet Methods
tag_data, MoleculeConfiguration Arguments, BulkConfiguration Arguments
tag_list, counterpoiseCorrected Arguments
target_stress, OptimizeGeometry Arguments
task_function, ParallelMapConfigurations Arguments
TB09LDA, Abbreviations
temperature, HTSTEvent Methods, InelasticTransmissionSpectrum Methods, Mobility Arguments, PhononDensityOfStates Methods, VibrationalMode Methods, STM Arguments, MaxwellBoltzmannDistribution Arguments
TemperatureProfile, TemperatureProfile
TersoffDiag2Potential, TersoffDiag2Potential
TersoffDiagPotential, TersoffDiagPotential
TersoffMixitPotential, TersoffMixitPotential
TersoffSingleTypePotential, TersoffSingleTypePotential
TersoffTriplePotential, TersoffTriplePotential
TersoffZBLPotential, TersoffZBLPotential
thb_bond_rcut, ReaxFFPotential Arguments, ReaxFFPotential Methods
thb_bond_rcutsq, ReaxFFPotential Arguments, ReaxFFPotential Methods
thermal_coupling_constant, NVTBerendsen Arguments, NPTBerendsen Arguments
thermostat_timescale, NPTMelchionna Arguments, NVTNoseHoover Arguments, NVTNoseHooverChain Arguments
theta0, VessalPotential Arguments, VessalPotential Methods, Angle1Potential Arguments, Angle1Potential Methods
tiers, optimizeBasisSet Arguments
time_interval, CheckpointHandler Arguments
time_step, NVEVelocityVerlet Arguments, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, NVTNoseHooverChain Arguments, Langevin Arguments
tip_configuration, STM Arguments
tmp_directory, optimizeBasisSet Arguments
tolerance, IterationControlParameters Arguments, RecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Methods, ChebyshevExpansionSolver Arguments, InelasticTransmissionSpectrum Methods, AdaptiveGrid Arguments
TosiFumiPotential, TosiFumiPotential
TotalEnergy, Total energy and forces, TotalEnergy
Trajectory, Trajectory
trajectory_filename, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
TransmissionEigenstate, TransmissionEigenstate
TransmissionEigenvalues, TransmissionEigenvalues
TransmissionPathways, TransmissionPathways
TransmissionSpectrum, TransmissionSpectrum
TremoloXCalculator, TremoloXCalculator
TremoloXPotentialSet, TremoloXPotentialSet
triangles, AdaptiveGrid Arguments
Triclinic, BravaisLattice
triplet_selection, AngularDistribution Arguments
type, Stiwe3Potential Arguments, Stiwe3Potential Methods, TersoffZBLPotential Arguments, TersoffZBLPotential Methods