A
- a, Description
- accuracy, optimizeBasisSet Arguments
- additional_charge, ConfinedOrbital Arguments
- algorithm, IterationControlParameters Arguments
- alpha, Description
- Ampere, Physical quantities and units
- analysis, MakeTrajectory Arguments
- AnalyticalSplit, AnalyticalSplit
- 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
- AtomicShift, AtomicShift
- atomic_mass_unit, Physical quantities and units
- atomic_shifts, AtomicShift Arguments
- atoms, ProjectionList Arguments
- atom_i, MullikenPopulation Methods
- atom_j, MullikenPopulation Methods
- avogadro_number, Physical quantities and units
B
- b, Description
- Bandstructure, Bandstructure
- bands_above_fermi_level, Bandstructure Arguments, DensityOfStates Arguments, OpticalSpectrum Arguments
- bands_below_fermi_level, OpticalSpectrum 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
- Bassani, Slater-Koster basis sets
- beta, Description
- BlochState, BlochState
- BLYP , Abbreviations
- BodyCenteredCubic, BravaisLattice
- BodyCenteredOrthorhombic, BravaisLattice
- BodyCenteredTetragonal, BravaisLattice
- Bohr, Physical quantities and units
- boltzmann_constant, Physical quantities and units
- border_atom, TransmissionPathways Methods
- boundary_conditions, MultigridSolver Arguments, FastFourierSolver Arguments, FastFourier2DSolver Arguments
- BoxRegion, BoxRegion
- BP86 , Abbreviations
- BPW91 , Abbreviations
- bravais_lattice, BulkConfiguration Arguments
- BrennerCalculator, BrennerCalculator
- broadening, DensityOfStates Methods, OpticalSpectrum Arguments
- BulkConfiguration, BulkConfiguration
C
- c, Description
- calculator, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods, NudgedElasticBand Methods, optimizeBasisSet 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
- 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
- configuration, DFTBDirectory Methods, HotbitDirectory Methods, MolecularEnergySpectrum Arguments, ElectronDifferenceDensity Arguments, ElectronDensity Arguments, ExchangeCorrelationPotential Arguments, ElectronLocalizationFunction Arguments, ElectrostaticDifferencePotential Arguments, EffectivePotential Arguments, ExternalPotential Arguments, TransmissionSpectrum Arguments, TransmissionPathways Arguments, TransmissionEigenvalues Arguments, TransmissionEigenstate Arguments, Bandstructure Arguments, ComplexBandstructure Arguments, TotalEnergy Arguments, Forces Arguments, Stress Arguments, Eigenstate Arguments, BlochState Arguments, MullikenPopulation Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments, ChemicalPotential 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
- 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
- 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, Usage Examples
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, BasisSet Arguments, HuckelBasisParameters Arguments, ATK_U Arguments, ATK_W Arguments, SlaterKosterOnsiteParameters Arguments
- elements, MoleculeConfiguration Arguments, BulkConfiguration Arguments, ProjectionList Arguments
- element_pair, PairPotential Arguments
- EMTCalculator, EMTCalculator
- energies, TransmissionSpectrum Arguments, ComplexBandstructure Arguments, DensityOfStates 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, 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
- ExternalPotential, ExternalPotential
- external_potential, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
- extinction coefficient, Notes
F
- FaceCenteredCubic, BravaisLattice
- FaceCenteredOrthorhombic, BravaisLattice
- FastFourier2DSolver, FastFourier2DSolver
- FastFourierSolver, FastFourierSolver
- fermi_function_poles, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
- fermi_line_points, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters Arguments
- filename, NormConservingPseudoPotential Arguments, MDTrajectory Methods, nlread Arguments, nlsave Arguments
- file_name, CheckpointHandler Arguments
- filling_method, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
- filter_mesh_cutoff, BasisSet Arguments, optimizeBasisSet Arguments
- FIRE, FIRE
- first, NudgedElasticBand Methods
- FixStrain, FixStrain
- fix_strain, Stress Arguments
- Forces, Forces
- force_restart, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
- force_timereversal, MonkhorstPackGrid Arguments
- Fourier
Transform, Solving the Poisson equation using Fourier transform
- fractional_coordinates, BulkConfiguration Arguments
G
- G0, Physical quantities and units
- gamma, Description
- generate_images, NudgedElasticBand Arguments
- GGA, Generalized Gradient Approximation (GGA), Abbreviations
- GGAU, Generalized Gradient Approximation (GGA), XC+U mean-field Hubbard term, Abbreviations
- ghost atoms, Notes, Notes
- ghost_atoms, MoleculeConfiguration Arguments, BulkConfiguration Arguments
- Gram-Schmidt orthogonalized, LCAO basis set
- grid_mesh_cutoff, NumericalAccuracyParameters Arguments
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
- indices, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
- infinitesimal, TransmissionSpectrum Arguments, TransmissionPathways 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
- 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, EquivalentBulk Arguments
J
- j, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods
- Joule, Physical quantities and units
K
- k, BulkConfiguration 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
- 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
- kpoints, TransmissionSpectrum Arguments, TransmissionSpectrum Methods, TransmissionPathways Arguments, Bandstructure Arguments, DensityOfStates Arguments, DeviceDensityOfStates Arguments, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Arguments, CurrentDensity Arguments
- kpoints_weights, TransmissionSpectrum 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
- labels, nlsave Arguments
- lambda_min, KrylovSelfEnergy Arguments
- 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
- linear_dependence_threshold, IterationControlParameters Arguments
- line_search, QuasiNewton Arguments
- Local Density Approximation, Local Density Approximation (LDA)
- LocalDeviceDensityOfStates, LocalDeviceDensityOfStates
- logarithmic_bunching, DoubleContourIntegralParameters Arguments, SingleContourIntegralParameters 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
- MakeTrajectory, MakeTrajectory
- maximum_damping, Kerker Arguments
- maximum_iteration, RecursionSelfEnergy Arguments
- maximum_timestep, FIRE Arguments
- MaxwellBoltzmannDistribution, MaxwellBoltzmannDistribution
- max_forces, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
- max_steps, IterationControlParameters Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
- max_step_length, 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
- MGGA, Meta-GGA, Abbreviations
- mixing_variable, IterationControlParameters Arguments
- MolecularDynamics, MolecularDynamics
- MolecularEnergySpectrum, MolecularEnergySpectrum
- MoleculeConfiguration, MoleculeConfiguration
- MonkhorstPackGrid, MonkhorstPackGrid
- MullikenPopulation, MullikenPopulation
-
- atoms, Notes
- orbitals, Notes
- MultigridSolver, MultigridSolver
- MultipoleBoundaryCondition, Solving the Poisson equation with a multi-grid solver
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
- 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
- NudgedElasticBand, NudgedElasticBand
- 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
- NVTBerendsen, NVTBerendsen
O
- object, nlprint Arguments
- object_id, nlread Arguments, nlsave Arguments
- occupations, BasisSet Arguments, HuckelBasisParameters Arguments, SlaterKosterOnsiteParameters Arguments
- Onsite, XC+U mean-field Hubbard term
- onsite_hartree_shift, 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_method, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
- orbitals, BasisSet Arguments, HuckelBasisParameters Arguments, ATK_U Arguments, ATK_W Arguments
- order, FastFourier2DSolver Arguments
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
- planck_constant, Physical quantities and units
- points_per_segment, Bandstructure Arguments
- Poisson equation, The Hartree Potential
- poisson_solver, HuckelCalculator Arguments, DeviceHuckelCalculator Arguments, LCAOCalculator Arguments, DeviceLCAOCalculator Arguments, SlaterKosterCalculator Arguments, DeviceSlaterKosterCalculator Arguments
- polarizability, Linear response coefficients, Notes
- PolarizationOrbital, PolarizationOrbital
- preconditioner, IterationControlParameters Arguments
- preoptimization, OptimizeNudgedElasticBand Arguments
- principal_quantum_number, ConfinedOrbital Arguments, SlaterOrbital Arguments
- processIsMaster, processIsMaster
- ProjectionList, ProjectionList
- projection_list, MolecularEnergySpectrum Arguments, Bandstructure Arguments, Eigenstate Arguments, DensityOfStates Methods, DeviceDensityOfStates Methods
- pseudo potential, Pseudopotentials
- pseudopotential, BasisSet Arguments, optimizeBasisSet Arguments
- pseudopotentials, Pseudopotentials
- PulayMixer, Notes
- purge, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
- PW, Abbreviations
- PW91, Abbreviations
- PZ, Abbreviations
R
- 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
- reciprocal_energy_cutoff, NumericalAccuracyParameters Arguments
- RecursionSelfEnergy, RecursionSelfEnergy
- reflectivity, Notes
- refractive index, Notes
- reservoir_temperature, NVTBerendsen Arguments
- Rhombohedral, BravaisLattice
- route, Bandstructure Arguments
- RPA, Abbreviations
- RPBE , Abbreviations
- Rydberg, Physical quantities and units
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, TransmissionPathways 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, ElectronDensity Arguments, ExchangeCorrelationPotential Arguments, ElectronLocalizationFunction Arguments, EffectivePotential Arguments, TransmissionSpectrum Methods, TransmissionPathways Arguments, TransmissionEigenvalues Methods, TransmissionEigenstate Arguments, Bandstructure Methods, ComplexBandstructure Methods, Eigenstate Arguments, BlochState Arguments, MullikenPopulation Methods, DensityOfStates Methods, DeviceDensityOfStates Methods, LocalDeviceDensityOfStates Arguments, OpticalSpectrum Methods, CurrentDensity Arguments
- 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, TransmissionPathways Methods, TransmissionEigenvalues Methods, TransmissionEigenstate Methods, Bandstructure Methods, ComplexBandstructure Methods, TotalEnergy Methods, Forces Methods, Stress Methods, Eigenstate Methods, BlochState Methods, MullikenPopulation Methods, DensityOfStates Methods, DeviceDensityOfStates Methods, LocalDeviceDensityOfStates Methods, OpticalSpectrum Methods, CurrentDensity Methods, ChemicalPotential Methods, nlprint Arguments
- Stress, Stress
- susceptibility, Linear response coefficients
- symmetries, MonkhorstPackGrid Arguments
T
- tags, MoleculeConfiguration Methods, BulkConfiguration Methods, DeviceConfiguration Methods
- TB09LDA, Abbreviations
- temperature, MaxwellBoltzmannDistribution Arguments
- thermal_coupling_constant, NVTBerendsen Arguments
- tiers, optimizeBasisSet Arguments
- time_interval, CheckpointHandler Arguments
- time_step, VelocityVerlet Arguments, NVTBerendsen Arguments
- tmp_directory, optimizeBasisSet Arguments
- tolerance, IterationControlParameters Arguments, RecursionSelfEnergy Arguments
- TotalEnergy, Total energy and forces, TotalEnergy
- Trajectory, Trajectory
- trajectory_filename, MolecularDynamics Arguments, OptimizeGeometry Arguments, OptimizeNudgedElasticBand Arguments
- TransmissionEigenstate, TransmissionEigenstate
- TransmissionEigenvalues, TransmissionEigenvalues
- TransmissionPathways, TransmissionPathways
- TransmissionSpectrum, TransmissionSpectrum
- Triclinic, BravaisLattice
V
- vacuum_level, HuckelBasisParameters Arguments
- vacuum_permitivity, Physical quantities and units
- value, BoxRegion Arguments
- values, PairPotential Arguments
- velocities, MoleculeConfiguration Arguments, MoleculeConfiguration Methods, BulkConfiguration Arguments, BulkConfiguration Methods, DeviceConfiguration Methods
- VelocityVerlet, VelocityVerlet
- Vogl, Slater-Koster basis sets
- Volt, Physical quantities and units
X
- x, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, FixStrain Arguments, SplineInterpolation1D Methods
- XA, Abbreviations
- XC+U, XC+U mean-field Hubbard term
- XLYP, Abbreviations
- xmax, BoxRegion Arguments
- xmin, BoxRegion Arguments
- xyz_filename, MolecularDynamics Arguments
- xyz_format, MoleculeConfiguration Arguments
- x_axis, BulkConfiguration Methods
- x_values, SplineInterpolation1D Arguments
Y
- y, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, FixStrain Arguments
- ymax, BoxRegion Arguments
- ymin, BoxRegion Arguments
- y_axis, BulkConfiguration Methods
- y_values, SplineInterpolation1D Arguments
Z
- z, ElectronDifferenceDensity Methods, ElectronDensity Methods, ExchangeCorrelationPotential Methods, ElectronLocalizationFunction Methods, ElectrostaticDifferencePotential Methods, EffectivePotential Methods, ExternalPotential Methods, TransmissionEigenstate Methods, Eigenstate Methods, BlochState Methods, LocalDeviceDensityOfStates Methods, CurrentDensity Methods, FixStrain Arguments
- zmax, BoxRegion Arguments
- zmin, BoxRegion Arguments
- z_axis, BulkConfiguration Methods
