Index

C

c, Description
calculator, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, optimizeBasisSet Arguments
calculator_cls, counterpoiseCorrected Arguments
Calorie, Physical quantities and units
cartesian_coordinates, MoleculeConfiguration Arguments, BulkConfiguration Arguments
central_region, DeviceConfiguration Arguments
charge, HuckelCalculator Arguments, LCAOCalculator Arguments, SlaterKosterCalculator Arguments
CheckpointHandler, CheckpointHandler
checkpoint_handler, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
check_core_correction, NormConservingPseudoPotential Methods
ChemicalPotential, ChemicalPotential
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
comment, nlsave Arguments
ComplexBandstructure, ComplexBandstructure
compressibility, NPTBerendsen Arguments
configuration, DFTBDirectory Methods, HotbitDirectory Methods, MolecularEnergySpectrum Arguments, ElectronDifferenceDensity Arguments, ElectronDensity Arguments, ExchangeCorrelationPotential Arguments, ElectronLocalizationFunction Arguments, ElectrostaticDifferencePotential Arguments, EffectivePotential Arguments, ExternalPotential Arguments, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, IVCurve Arguments, Bandstructure Arguments, PhononBandstructure Arguments, ComplexBandstructure Arguments, TotalEnergy Arguments, Forces Arguments, Stress Arguments, Eigenstate Arguments, BlochState Arguments, MullikenPopulation Arguments, DensityOfStates Arguments, PhononDensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments, ChemicalPotential Arguments, Polarization Arguments, PiezoelectricTensor Arguments, MolecularDynamics Arguments, OptimizeGeometry Arguments
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
constraints, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
contour_parameters, DeviceHuckelCalculator Arguments, DeviceLCAOCalculator Arguments, DeviceSlaterKosterCalculator Arguments
contour_type, SingleContourIntegralParameters Arguments
contributions, TransmissionPathways Arguments, TransmissionEigenstate Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments
correlation, ExchangeCorrelation Arguments
Coulomb, Physical quantities and units
counterpoiseCorrected, counterpoiseCorrected
coupling_rates, TransmissionSpectrum Methods
CP2K, Slater-Koster basis sets
CurrentDensity, CurrentDensity

D

damping_factor, IterationControlParameters Arguments
Degrees, Physical quantities and units
Density Matrix, Electron density
Density matrix, Electron density
DensityOfStates, DensityOfStates
density_cutoff, NumericalAccuracyParameters 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
DFTBDirectory, DFTBDirectory
dielectric constant, Linear response coefficients, Notes
dielectric_regions, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
DirectSelfEnergy, DirectSelfEnergy
DirichletBoundaryCondition, Solving the Poisson equation with a multi-grid solver
disable_stress, OptimizeGeometry Arguments
displacement field, Optical response functions
distances, PairPotential Arguments
DoubleContourIntegralParameters, DoubleContourIntegralParameters
DoubleZeta, LCAO basis set
DoubleZetaDoublePolarized, LCAO basis set
DoubleZetaPolarized, LCAO basis set
Dual, XC+U mean-field Hubbard term, Dual representation, Usage Examples
DualShell, XC+U mean-field Hubbard term, DualShell representation, Usage Examples
DynamicalMatrixParameters, DynamicalMatrixParameters
dynamical_matrix_parameters, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, BrennerCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments

E

EffectivePotential, EffectivePotential
Eigenstate, Eigenstate
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_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
electronVolt, Physical quantities and units
electron_charge, Physical quantities and units
electron_mass, Physical quantities and units
electron_temperature, NumericalAccuracyParameters Arguments
ElectrostaticDifferencePotential, ElectrostaticDifferencePotential
element, ATK_U Arguments, ATK_W Arguments, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
elements, MoleculeConfiguration Arguments, BulkConfiguration Arguments, ProjectionList Arguments
element_pair, PairPotential Arguments
EMTCalculator, EMTCalculator
energies, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, IVCurve Arguments, ComplexBandstructure Arguments, DensityOfStates Methods, PhononDensityOfStates Methods, DeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments
energy, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, LocalDeviceDensityOfStates Arguments
energy_q0, Kerker Arguments
energy_qmax, Kerker Arguments
energy_weights, CurrentDensity Arguments
energy_zero_parameter, MolecularEnergySpectrum Arguments, TransmissionSpectrum Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, IVCurve Arguments, ComplexBandstructure Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments
EquivalentBulk, EquivalentBulk
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
ExternalPotential, ExternalPotential
external_potential, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
external_stress, NPTMelchionna Arguments
extinction coefficient, Notes

H

h, BulkConfiguration Methods
HamiltonianVariable, Notes
Hancock, Slater-Koster basis sets
Hartree, Physical quantities and units
Hartree potential, The Hartree Potential
hbar, Physical quantities and units
header, BoxRegion Methods
Hexagonal, BravaisLattice
HL, Abbreviations
HoffmannWeighting, Weighting schemes
Hotbit, Slater-Koster basis sets
HotbitDirectory, HotbitDirectory
Hubbard, Usage Examples
Hubbard term , XC+U mean-field Hubbard term
hubbard_term, ExchangeCorrelation Arguments
hubbard_u, BasisSet Arguments
HuckelBasisParameters, HuckelBasisParameters
HuckelCalculator, HuckelCalculator

I

i, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods
identifier, ATK_U Arguments, ATK_W Arguments
image_distance, NudgedElasticBand Arguments, NudgedElasticBand Methods
image_index, Trajectory Methods, MDTrajectory Methods
index, NudgedElasticBand Methods
indices, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
infinitesimal, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, IVCurve Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments
InitialSpin, InitialSpin
initial_density_type, DeviceAlgorithmParameters Arguments
initial_pressure, optimizeBasisSet Arguments
initial_spin, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
initial_state, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
initial_velocity, VelocityVerlet Arguments, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, Langevin Arguments
integral_lower_bound, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
interaction_max_range, NumericalAccuracyParameters Arguments
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, EquivalentBulk Arguments
IVCurve, IVCurve

N

na, BulkConfiguration Methods, MonkhorstPackGrid Arguments
name, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
nanoMeter, Physical quantities and units
nanoNewton, Physical quantities and units
NanoRibbon, NanoRibbon
NanoSheet, NanoSheet
NanoTube, NanoTube
nb, BulkConfiguration Methods, MonkhorstPackGrid Arguments
nc, BulkConfiguration Methods, MonkhorstPackGrid Arguments
NCLDA, Local Density Approximation (LDA)
neb, OptimizeNudgedElasticBand Arguments
NeumannBoundaryCondition, Solving the Poisson equation with a multi-grid solver
NeutralAtom, NeutralAtom
Newton, Physical quantities and units
new_coordinates, NudgedElasticBand Methods
nlprint, nlprint
nlread, nlread
nlsave, nlsave
nl_object, nlsave Arguments
NoCheckpointHandler, Usage Examples
non_equilibrium_method, DeviceAlgorithmParameters Arguments
NormConservingPseudoPotential, Pseudopotentials, NormConservingPseudoPotential
NPTBerendsen, NPTBerendsen
NPTMelchionna, NPTMelchionna
NudgedElasticBand, NudgedElasticBand
number_of_bands, PhononBandstructure Arguments, PhononDensityOfStates Arguments
number_of_history_steps, IterationControlParameters 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
NVTBerendsen, NVTBerendsen

P

padding_length, MoleculeConfiguration Arguments
PairPotential, PairPotential
pair_potentials, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
path, DFTBDirectory Arguments, HotbitDirectory Arguments
PBE, Abbreviations
PBES , Abbreviations
PeriodicBoundaryCondition, Solving the Poisson equation with a multi-grid solver
PeriodicTable, PeriodicTable
PhononBandstructure, PhononBandstructure
PhononDensityOfStates, PhononDensityOfStates
PhononTransmissionSpectrum, PhononTransmissionSpectrum
phonon_temperature, PhononTransmissionSpectrum Methods
PiezoelectricTensor, PiezoelectricTensor
planck_constant, Physical quantities and units
points_per_segment, Bandstructure Arguments, PhononBandstructure Arguments
Poisson equation, The Hartree Potential
poisson_solver, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments, AbinitCalculator Arguments
polarizability, Linear response coefficients, Notes
Polarization, Polarization
PolarizationOrbital, PolarizationOrbital
post_step_hook, MolecularDynamics Arguments
preconditioner, IterationControlParameters Arguments
preoptimization, OptimizeNudgedElasticBand Arguments
pressure_coupling_constant, NPTBerendsen Arguments
pre_step_hook, MolecularDynamics Arguments
principal_quantum_number, ConfinedOrbital Arguments, SlaterOrbital Arguments
processIsMaster, processIsMaster
ProjectionList, ProjectionList
projection_list, MolecularEnergySpectrum Arguments, Bandstructure Arguments, PhononBandstructure Arguments, Eigenstate Arguments, DensityOfStates Methods, DeviceDensityOfStates Methods
projection_point, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods
projection_type, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods
pseudo potential, Pseudopotentials
pseudopotential, BasisSet Arguments, optimizeBasisSet Arguments
pseudopotentials, Pseudopotentials
PulayMixer, Notes
purge, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
PW, Abbreviations
PW91, Abbreviations
PZ, Abbreviations

S

save_partial, DensityOfStates Arguments
save_self_energies, DirectSelfEnergy Arguments, RecursionSelfEnergy Arguments, KrylovSelfEnergy Arguments
scale, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods
scaled_spins, InitialSpin Arguments, RandomSpin Arguments
scf_restart_step_length, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
Second, Physical quantities and units
self_energy_calculator, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, TransmissionPathways Arguments, IVCurve Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity 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
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
solvent, Solving the Poisson equation with a multi-grid solver
solvent_dielectric_constant, MultigridSolver Arguments
speed_of_light, Physical quantities and units
SphericalSymmetric, Input format for XC+U, Notes
spin, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Arguments, ElectronDifferenceDensity Methods, ElectronDensity Arguments, ElectronDensity Methods, ExchangeCorrelationPotential Arguments, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Arguments, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Arguments, EffectivePotential Methods, ExternalPotential Methods, TransmissionSpectrum Methods, TransmissionPathways Arguments, TransmissionEigenvalues Methods, TransmissionEigenstate Arguments, TransmissionEigenstate Methods, Bandstructure Methods, ComplexBandstructure Methods, Eigenstate Arguments, Eigenstate Methods, BlochState Arguments, BlochState Methods, MullikenPopulation Methods, DensityOfStates Methods, DeviceDensityOfStates Methods, LocalDeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Methods, OpticalSpectrum Methods, CurrentDensity Arguments, CurrentDensity Methods
Spin, Spin
Spin-polarized, Exchange-correlation energy
spin_polarization, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
SplineInterpolation1D, SplineInterpolation1D
split_norm, AnalyticalSplit Arguments
spring_constant, OptimizeNudgedElasticBand Arguments
stack_systems, BulkConfiguration Methods
start_mixing_after_step, IterationControlParameters Arguments
steps, MolecularDynamics Arguments
stream, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, BoxRegion Methods, NudgedElasticBand Methods, ExchangeCorrelation Methods, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionSpectrum Methods, PhononTransmissionSpectrum Methods, TransmissionPathways Methods, TransmissionEigenvalues Methods, TransmissionEigenstate Methods, Bandstructure 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, CurrentDensity Methods, ChemicalPotential Methods, Polarization Methods, PiezoelectricTensor Methods, nlprint Arguments
Stress, Stress
susceptibility, Linear response coefficients
symmetries, MonkhorstPackGrid Arguments

W

weighting_scheme, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments
weights, SlaterOrbital Arguments
WIGNER, Abbreviations
WolfsbergWeighting, Weighting schemes
wolfsberg_helmholtz_constant, HuckelBasisParameters Arguments
working_directory, AbinitCalculator Arguments