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
a, RSL2Potential Arguments, RSL2Potential 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, DynamicalMatrixParameters 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, 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
Angstrom, Physical quantities and units
angular_momenta, SlaterKosterOnsiteParameters Arguments, ProjectionList Arguments
angular_momentum, ConfinedOrbital Arguments, SlaterOrbital Arguments
Anisotropic, Input format for XC+U, Notes
ATK_U, ATK_U
ATK_W, ATK_W
AtomicCompensationCharge, AtomicCompensationCharge
AtomicShift, AtomicShift
atomic_displacement, DynamicalMatrixParameters Arguments
atomic_mass_unit, Physical quantities and units
atomic_shifts, AtomicShift Arguments, AtomicCompensationCharge Arguments
atoms, ProjectionList Arguments
atom_i, MullikenPopulation Methods
atom_index, LocalStress Methods, LocalStructure Methods
atom_j, MullikenPopulation Methods
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

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
b, RSL2Potential Arguments, RSL2Potential Methods, DampedDispersionPotential Arguments, DampedDispersionPotential Methods, Description
B (length_unit^-1), TosiFumiPotential Arguments
b1, GaussPotential Arguments, GaussPotential Methods
b2, GaussPotential Arguments, GaussPotential Methods
b3, GaussPotential Arguments, GaussPotential Methods
band, EffectiveMass Methods
Bandstructure, Bandstructure
bands_above_fermi_level, EffectiveMass Arguments, Bandstructure Arguments, DensityOfStates Arguments, OpticalSpectrum Arguments
bands_below_fermi_level, EffectiveMass Arguments, OpticalSpectrum Arguments
bands_per_electron, NumericalAccuracyParameters Arguments
band_index, EffectiveMass 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
Bassani, Slater-Koster basis sets
beta, CoulombERFCPotential Arguments, CoulombERFCPotential Methods, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods, Description
bf, TersoffZBLPotential Arguments, TersoffZBLPotential Methods
biases, IVCurve Arguments
BlochState, BlochState
BLYP , Abbreviations
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
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, Description
C, CoulombQTaperPotential Arguments, CoulombQTaperPotential Methods, TosiFumiPotential Arguments, TosiFumiPotential Methods, General2Potential Arguments, General2Potential Methods
c1, GaussPotential Arguments, GaussPotential Methods
c2, GaussPotential Arguments, GaussPotential Methods
c3, GaussPotential Arguments, GaussPotential Methods
calculateDensityMatrix, calculateDensityMatrix
calculateDynamicalMatrixAndOverlap, calculateDynamicalMatrixAndOverlap
calculateGreenFunctionComponent, calculateGreenFunctionComponent
calculateHamiltonianAndOverlap, calculateHamiltonianAndOverlap
calculatePhononGreenFunctionComponent, calculatePhononGreenFunctionComponent
calculatePhononRetardedGreenFunction, calculatePhononRetardedGreenFunction
calculatePhononSelfEnergy, calculatePhononSelfEnergy
calculateRetardedGreenFunction, calculateRetardedGreenFunction
calculateSelfEnergy, calculateSelfEnergy
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
cellratio, CoulombSPME Arguments, CoulombSPME Methods
central_region, DeviceConfiguration Arguments
centrosymmetry_neighbors, LocalStructure Arguments
charge, HuckelCalculator Arguments, LCAOCalculator Arguments, SlaterKosterCalculator Arguments, ParticleType Arguments
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
comment, nlsave Arguments
ComplexBandstructure, ComplexBandstructure
component, SpinTransferTorque Methods
compressibility, NPTBerendsen Arguments
configuration, calculateHamiltonianAndOverlap Arguments, calculateDensityMatrix Arguments, orbitalInfo Arguments, DFTBDirectory Methods, HotbitDirectory Methods, MolecularEnergySpectrum Arguments, ElectronDifferenceDensity Arguments, ElectronDensity 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, Bandstructure 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, CurrentDensity Arguments, ChemicalPotential Arguments, Polarization Arguments, PiezoelectricTensor Arguments, VibrationalMode Arguments, LocalStress Arguments, LocalStructure Arguments, ElasticConstants Arguments, SpinTransferTorque 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
contribution, calculateSelfEnergy Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononGreenFunctionComponent Arguments
contributions, TransmissionPathways Arguments, TransmissionEigenstate Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, SpinTransferTorque Arguments
correction_extension, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments
correlation, ExchangeCorrelation Arguments
cosTheta0, Stiwe3Potential Arguments, Stiwe3Potential Methods
coulomb, TremoloXPotentialSet Methods
Coulomb, Physical quantities and units
CoulombDebye, CoulombDebye
CoulombDSF, CoulombDSF
CoulombERFCPotential, CoulombERFCPotential
CoulombN2, CoulombN2
CoulombN2Spline, CoulombN2Spline
CoulombQTaperPotential, CoulombQTaperPotential
CoulombSPME, CoulombSPME
counterpoiseCorrected, counterpoiseCorrected
coupling_rates, TransmissionSpectrum Methods
CP2K, Slater-Koster basis sets
CurrentDensity, CurrentDensity
cutoff_radius_coordination, LocalStructure Arguments
cutoff_radius_structure, LocalStructure Arguments

D

D, TosiFumiPotential Arguments, TosiFumiPotential Methods
d, TersoffSingleTypePotential Arguments, TersoffSingleTypePotential Methods, TersoffDiag2Potential Arguments, TersoffDiag2Potential Methods
DampedDispersionPotential, DampedDispersionPotential
damping_factor, GrimmeDFTD2 Arguments, IterationControlParameters Arguments
data, GridValues Arguments
default, SparseRecursionSelfEnergy Methods
Degrees, Physical quantities and units
delta, EffectiveMass Arguments
Density Matrix, Electron density
Density matrix, Electron density
DensityOfStates, DensityOfStates
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
direction_cartesian, EffectiveMass Arguments, EffectiveMass Methods
direction_fractional, EffectiveMass Arguments, EffectiveMass Methods
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
distributed, DiagonalizationSolver 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, TremoloXCalculator Arguments

E

EAMfssetflPotential, EAMfssetflPotential
EAMsetflPotential, EAMsetflPotential
EffectiveMass, EffectiveMass
EffectivePotential, EffectivePotential
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_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, DFTBDirectory Methods, HotbitDirectory Methods, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
elements, MoleculeConfiguration Arguments, BulkConfiguration Arguments, ProjectionList Arguments
element_pair, PairPotential Arguments
element_parameters, GrimmeDFTD2 Arguments
EMTCalculator, EMTCalculator
enable_symmetry, DensityOfStates Arguments, ElasticConstants Arguments
energies, TransmissionSpectrum Arguments, PhononTransmissionSpectrum Arguments, IVCurve Arguments, ComplexBandstructure Arguments, DensityOfStates Methods, PhononDensityOfStates Methods, DeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity 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_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, SpinTransferTorque Arguments
epsilon, ParticleType Arguments, SuttonChenPotential Arguments, SuttonChenPotential Methods
epsilon14, ParticleType Arguments
EquivalentBulk, EquivalentBulk
eta, calculateSelfEnergy Arguments, calculateRetardedGreenFunction Arguments, calculateGreenFunctionComponent Arguments, calculatePhononSelfEnergy Arguments, calculatePhononRetardedGreenFunction Arguments, calculatePhononGreenFunctionComponent Arguments
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
ExternalPotential, ExternalPotential
external_potential, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
external_stress, NPTMelchionna Arguments
extinction coefficient, Notes
E_0, MorsePotential Arguments, MorsePotential Methods

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
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, SpinTransferTorque 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, NVEVelocityVerlet Arguments, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, Langevin Arguments
integral_lower_bound, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
interaction_max_range, NumericalAccuracyParameters Arguments
interlaced, CoulombSPME Arguments, CoulombSPME 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, MorsePotential Arguments, MorsePotential Methods, VessalPotential Arguments, VessalPotential Methods
kappa, CoulombDebye Arguments, CoulombDebye Methods
keep_all_calculated_files, FHIaimsCalculator Methods
Kelvin, Physical quantities and units
Kerker, Kerker
kiloGram, Physical quantities and units
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
kpoints, TransmissionSpectrum Arguments, TransmissionSpectrum Methods, TransmissionPathways Arguments, IVCurve Arguments, Bandstructure Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments, SpinTransferTorque Arguments
kpoints_a, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_b, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_c, Polarization Arguments, PiezoelectricTensor Arguments
kpoints_weights, TransmissionSpectrum Arguments
kpoint_cartesian, EffectiveMass Arguments
kpoint_fractional, EffectiveMass Arguments, VibrationalMode Arguments
KrylovSelfEnergy, KrylovSelfEnergy
Kubo-Greenwood , Notes
k_point, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, ComplexBandstructure Arguments, BlochState Arguments
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
labels, nlsave Arguments
lambda_max, FeastSolver Arguments
lambda_min, KrylovSelfEnergy Arguments, FeastSolver Arguments
Langevin, Langevin
last, NudgedElasticBand 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
LennardJonesMNPotential, LennardJonesMNPotential
LennardJonesPotential, LennardJonesPotential
LennardJonesSplinePotential, LennardJonesSplinePotential
lgvdw, ReaxFFPotential Arguments, ReaxFFPotential Methods
linear_dependence_threshold, IterationControlParameters Arguments
line_search, QuasiNewton Arguments
Local Density Approximation, Local Density Approximation (LDA)
LocalDeviceDensityOfStates, LocalDeviceDensityOfStates
LocalStress, LocalStress
LocalStructure, LocalStructure
logarithmic_bunching, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
logger, FHIaimsCalculator Methods
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
MakeTrajectory, MakeTrajectory
mask, NPTMelchionna Arguments
mass, ParticleType Arguments
maximum_damping, Kerker Arguments
maximum_iteration, RecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments
maximum_neighbour_distance, GrimmeDFTD2 Arguments
maximum_timestep, FIRE Arguments
MaxwellBoltzmannDistribution, MaxwellBoltzmannDistribution
max_forces, ElasticConstants Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
max_interaction_range, DynamicalMatrixParameters 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
Meta-GGA, Meta-GGA
metallic_regions, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods
Meter, Physical quantities and units
method, MolecularDynamics Arguments
metric_q, PulayMixer Arguments
metric_scheme, PulayMixer Arguments
MGGA, Meta-GGA, Abbreviations
mixing_variable, IterationControlParameters Arguments
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
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
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
nc, BulkConfiguration Methods, GridSampling Arguments, MonkhorstPackGrid Arguments
NCLDA, Local Density Approximation (LDA)
nc_file, FHIaimsCalculator Methods
neb, OptimizeNudgedElasticBand Arguments
NeumannBoundaryCondition, Solving the Poisson equation with a real-space 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
noncollinear_mixing, PulayMixer Arguments
noncollinear_restart, PulayMixer Arguments
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_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
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
orbitalInfo, orbitalInfo
orbitals, ATK_U Arguments, ATK_W Arguments, BasisSet Arguments, HuckelBasisParameters Arguments
order, FastFourier2DSolver Arguments

P

p, Stiwe2Potential Arguments, Stiwe2Potential Methods
padding_length, MoleculeConfiguration Arguments
PairPotential, PairPotential
pair_potentials, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
parameters, TremoloXCalculator Arguments
particle, TremoloXPotentialSet Methods
ParticleType, ParticleType
particleType, TersoffSingleTypePotential 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
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
particleType3, Stiwe3Potential Arguments, VessalPotential Arguments, TersoffTriplePotential Arguments
particleTypes, TremoloXPotentialSet Methods
path, DFTBDirectory Arguments, HotbitDirectory Arguments
PBE, Abbreviations
PBES , Abbreviations
PeriodicBoundaryCondition, Solving the Poisson equation with a real-space 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, FHIaimsCalculator Arguments, FHIaimsCalculator Methods
polarizability, Linear response coefficients, Notes
Polarization, Polarization
PolarizationOrbital, PolarizationOrbital
post_step_hook, MolecularDynamics Arguments
potential, TremoloXPotentialSet Methods
potentialType, TremoloXPotentialSet Methods
preconditioner, IterationControlParameters Arguments
preoptimization, OptimizeNudgedElasticBand Arguments
pressure_coupling_constant, NPTBerendsen Arguments
pre_step_hook, MolecularDynamics Arguments
principal, NormConservingPseudoPotential 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, GridValues Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates 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
pseudo potential, Pseudopotentials
pseudopotential, BasisSet Arguments, optimizeBasisSet Arguments
pseudopotentials, Pseudopotentials
PulayMixer, Notes, 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
radial_cutoff_radius, ConfinedOrbital Arguments
radial_step_size, ConfinedOrbital Arguments, NumericalAccuracyParameters Arguments
Radians, Physical quantities and units
RandomSpin, RandomSpin
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
reflectivity, Notes
refractive index, Notes
remove_center_of_mass_momentum, MaxwellBoltzmannDistribution Arguments
repeat, VibrationalMode Methods
repeats, DynamicalMatrixParameters Arguments
Repulsive12Potential, Repulsive12Potential
reservoir_pressure, NPTBerendsen Arguments
reservoir_temperature, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, Langevin Arguments
rf, TersoffZBLPotential Arguments, TersoffZBLPotential Methods
rho, BuckinghamPotential Arguments, BuckinghamPotential Methods, General1Potential Arguments, General1Potential Methods, General2Potential Arguments, General2Potential Methods
rho1, VessalPotential Arguments, VessalPotential Methods
rho2, VessalPotential Arguments, VessalPotential Methods
Rhombohedral, BravaisLattice
rmax1, VessalPotential Arguments, VessalPotential Methods
rmax2, VessalPotential Arguments, VessalPotential Methods
route, Bandstructure Arguments, PhononBandstructure Arguments
RPA, Abbreviations
RPBE , Abbreviations
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
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
sampling, GridSampling Methods
save_partial, DensityOfStates 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
scaled_spins, InitialSpin Arguments, RandomSpin Arguments
scf_restart_step_length, ElasticConstants Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand 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, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, CurrentDensity Arguments, SpinTransferTorque 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
SOLDA, Spin-orbit coupling (SOC)
solvent, Solving the Poisson equation with a real-space solver
solvent_dielectric_constant, MultigridSolver Arguments, DirectSolver Arguments
SparseRecursionSelfEnergy, SparseRecursionSelfEnergy
sparse_threshold, DirectSelfEnergy Arguments, RecursionSelfEnergy Arguments, KrylovSelfEnergy Arguments, SparseRecursionSelfEnergy 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, GridValues Arguments, GridValues Methods, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Methods, ElectronDensity Arguments, ElectronDensity Methods, ExchangeCorrelationPotential Arguments, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Arguments, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectiveMass Methods, EffectivePotential Arguments, EffectivePotential Methods, ExternalPotential Methods, TransmissionSpectrum Methods, TransmissionPathways Methods, 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, SpinTransferTorque Methods
Spin, Spin
Spin-polarized, Exchange-correlation energy
SpinTransferTorque, SpinTransferTorque
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
split, DFTBDirectory Methods, HotbitDirectory Methods
split_norm, AnalyticalSplit Arguments
spring_constant, OptimizeNudgedElasticBand Arguments
stack_systems, BulkConfiguration Methods
start_mixing_after_step, IterationControlParameters Arguments
stencil_order, EffectiveMass Arguments
steps, MolecularDynamics Arguments
Stiwe2Potential, Stiwe2Potential
Stiwe3Potential, Stiwe3Potential
store_basis_on_grid, AlgorithmParameters Arguments, DeviceAlgorithmParameters Arguments
store_grids, AlgorithmParameters Arguments, DeviceAlgorithmParameters Arguments
stream, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, BoxRegion Methods, NudgedElasticBand Methods, ExchangeCorrelation Methods, GridValues Methods, MolecularEnergySpectrum Methods, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectiveMass 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, VibrationalMode Methods, LocalStress Methods, LocalStructure Methods, ElasticConstants Methods, SpinTransferTorque 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, DynamicalMatrixParameters Arguments
symmetry_label, EffectiveMass Arguments

T

tags, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, TremoloXPotentialSet Methods
tag_list, counterpoiseCorrected Arguments
TB09LDA, Abbreviations
temperature, PhononDensityOfStates Methods, VibrationalMode Methods, MaxwellBoltzmannDistribution Arguments
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
theta0, VessalPotential Arguments, VessalPotential Methods
tiers, optimizeBasisSet Arguments
time_interval, CheckpointHandler Arguments
time_step, NVEVelocityVerlet Arguments, NVTBerendsen Arguments, NPTBerendsen Arguments, NPTMelchionna Arguments, NVTNoseHoover Arguments, Langevin Arguments
tmp_directory, optimizeBasisSet Arguments
tolerance, IterationControlParameters Arguments, RecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Arguments, SparseRecursionSelfEnergy Methods
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
Triclinic, BravaisLattice
type, Stiwe3Potential Arguments, Stiwe3Potential Methods, TersoffZBLPotential Arguments, TersoffZBLPotential Methods