A
- a, Description
- addToSample
- algorithm, Description
- algorithm_parameters, Description
- alpha, Description
- Ampere, Units
- Ang, Units
- Angstrom, Units
- anti_parallel_spin_calculation, Description
- AtomicOrbitals
- atomic_configuration, Description, Description
B
- b, Description
- BaseCenteredMonoclinic, Bravais Lattices
- BaseCenteredOrthorhombic, Bravais Lattices
- basisSetParameters
- basis_set_parameters, Description, Description
- beta, Description
- BodyCenteredCubic, Bravais Lattices
- BodyCenteredOrthorhombic, Bravais Lattices
- BodyCenteredTetragonal, Bravais Lattices
- Bohr, Units
- bravais_lattice, Description
- brillouinZoneIntegrationParameters
- brillouin_zone_integration_parameters, Description, Description, Description, Description, Description, Description, Description, Description
- BulkConfiguration
C
- c, Description
- calculateAtomicForces
- calculateCurrent
- calculateDensityOfStates
- calculateEffectivePotential
- calculateEigenstateOccupations
- calculateEigenstates
- calculateElectronDensity
- calculateElectrostaticDifferencePotential
- calculateEnergyBands
- calculateFermiEnergy
- calculateLocalDensityOfStates
- calculateMolecularEnergySpectrum
- calculateMullikenPopulation
- calculateOptimizedAtomicGeometry
- calculateProjectedHamiltonianEigenstates
- calculateProjectedHamiltonianEnergySpectrum
- calculateSpinCurrent
- calculateTotalEnergy
- calculateTransmissionCoefficients
- calculateTransmissionEigenstates
- calculateTransmissionEigenvalues
- calculateTransmissionSpectrum
- cartesian_coordinates, Description, Description, Description
- charge, Description
- checkpointFilename
- checkpoint_filename, Description, Description
- circle_points, Description
- conductance, Conductance
- conductance quantum, Conductance
- criterion, Description
- cutoff, Description
E
- eigenstateOccupationParameters
- eigenstate_occupation_parameters, Description, Description
- eigenvalue_moving, Description, Description
- eigenvalue_propagating, Description, Description
- ElectrodeParameters
- electrode_constraint, Description
- electrode_parameters, Description
- electrode_repetitions, Description
- electrode_voltages, Description
- electronDensityParameters
- electronVolt, Units
- electron_density_parameters, Description, Description, Description
- element, Description, Description
- elements, Description, Description, Description
- energies, Description, Description
- energy, Description, Description, Description, Description
- energyContourIntegralParameters
- energy_contour_integral_parameters, Description
- energy_infinitesimal, Description, Description
- energy_shift, Description
- equivalent_atoms, Description
- eV, Units
- Exchange-Correlation functional, Exchange-Correlation functionals
- exchange_correlation_type, Description, Description
- executeSelfConsistentCalculation
G
- gamma, Description
- GatedTwoProbeMethod
- gate_voltage, Description
- geometricOptimizationParameters
- geometric_constraints, Description
- GGA.PBE, Description
- GGA.revPBE, Description
- green_function_infinitesimal, Description, Description, Description, Description, Description, Description, Description, Description
I
- initial_calculation, Description
- initial_density_type, Description
- initial_scaled_spin, Description
- initial_spin, Description
- integral_lower_bound, Description
- iterationControlParameters
- iterationMixingParameters
- iteration_control_parameters, Description, Description, Description
- iteration_mixing_parameters, Description, Description, Description
P
- padding_factor, Description
- parallel_spin_calculation, Description
- PeriodicAtomConfiguration
- points, Description
- poissonEquationParameters
- poisson_equation_parameters, Description
- projection_atoms, Description, Description
- pseudoPotentialParameters
- pseudopotential_file, Description
- pseudopotential_parameters, Description, Description, Description, Description
R
- rad, Units
- radial_sampling_dr, Description
- radians, Units
- readAtomicConfigurations
- real_axis_infinitesimal, Description
- real_axis_point_density, Description
- restoreSelfConsistentCalculation
- Rhombohedral, Bravais Lattices
- runtimeParameters
- runtime_parameters, Description, Description
- Ry, Units
- Rydberg, Units
S
- scattering_region_cartesian_coordinates, Description
- scattering_region_elements, Description
- self_consistent_calculation, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description, Description
- setCheckpointFilename
- setVerbosityLevel
- Siemens, Units
- SimpleCubic, Bravais Lattices
- SimpleMonoclinic, Bravais Lattices
- SimpleOrthorhombic, Bravais Lattices
- SimpleTetragonal, Bravais Lattices
- SingleZeta, Description
- SingleZetaPolarized, Description
- spin, Description, Description
- Spin.Type
-
- Spin.Down, Description
- Spin.Up, Description
- split_norm, Description
- super_cell_vectors, Description
- surface_atoms, Description
T
- temperature, Description
- theta, Description
- time_step, Description
- tolerance, Description
- Triclinic, Bravais Lattices
- trust_radius, Description
- twoCenterIntegralParameters
- twoProbeAlgorithmParameters
- TwoProbeConfiguration
- TwoProbeMethod
- two_center_integral_parameters, Description, Description
- two_probe_method, Description
- type, Description, Description
