ProjectedLocalDensityOfStates

class ProjectedLocalDensityOfStates(configuration, method=None, energies=None, kpoints=None, contributions=None, self_energy_calculator=None, energy_zero_parameter=None, infinitesimal=None, density_mesh_cutoff=None, processes_per_energy=None)

Class for representing the projected local density of states.

Parameters:

  • configuration (DeviceConfiguration.) – The configuration to calculate the projected local DOS of.

  • method (LocalDeviceDensityOfStates | DeviceDensityOfStates) – The method used for calculating the projected local DOS. Either the class of LocalDeviceDensityOfStates or DeviceDensityOfStates should be supplied, not instances of those classes.
    Default: LocalDeviceDensityOfStates

  • energies (PhysicalQuantity of type energy) – The energies for which the density of states should be calculated.
    Default: numpy.linspace(-2.0, 2.0, 200) * eV

  • kpoints (sequence (size 3) of int | MonkhorstPackGrid | KpointDensity) – The k-points for which the projected local DOS should be calculated. Note that the k-points must be in the xy-plane.
    Default: MonkhorstPackGrid(na, nb) where (na, nb) is the sampling used for the self-consistent calculation.

  • contributions (Left | Right | All) – The density contributions to include in the projected local DOS.
    Default: All

  • self_energy_calculator (DirectSelfEnergy | RecursionSelfEnergy | SparseRecursionSelfEnergy | KrylovSelfEnergy) – The self energy calculator to use.
    Default: RecursionSelfEnergy(storage_strategy=NoStorage())

  • energy_zero_parameter (AverageFermiLevel | AbsoluteEnergy) – Specifies the choice for the energy zero.
    Default: AverageFermiLevel

  • infinitesimal (PhysicalQuantity of type energy) – Small energy, used to move the calculation away from the real axis. This is only relevant for recursion-style self-energy calculators.
    Default: 1.0e-6 * eV

  • density_mesh_cutoff (PhysicalQuantity of type energy | GridSampling | OptimizedFFTGridSampling) – The mesh cutoff to be used to determine the density grid sampling. The mesh cutoff must be a positive energy or a GridSampling object.
    Default: The density mesh cutoff set on the calculator.

  • processes_per_energy (int | All | Automatic) – The number of processes to use for each energy point. If the number of processes is larger than the number of k-points, it is highly recommended to set this to a value between the number of k-points and the total number of processes (All). This option is only used if method is LocalDeviceDensityOfStates.
    Default: All processes calculate each energy point collaboratively.

contributions()
Returns:

The contributions.

Return type:

Left | Right | All

electrodeFermiLevels()
Returns:

The Fermi levels of the left and right electrodes in absolute energies.

Return type:

PhysicalQuantity of type energy.

electrodeVoltages()
Returns:

The electrode voltages.

Return type:

PhysicalQuantity of type electrical potential

energies()
Returns:

The energies.

Return type:

PhysicalQuantity of type energy

energyZero()
Returns:

The energy zero used for the energy scale in this transmission spectrum.

Return type:

PhysicalQuantity of type energy.

evaluate(spin=None)

Return the projected local DOS for the specified spin.

Parameters:

spin (Spin.All | Spin.Sum | Spin.X | Spin.Y | Spin.Z | Spin.Up | Spin.Down | Spin.RealUpDown | Spin.ImagUpDown) – The spin to select.
Default: Spin.Sum

infinitesimal()
Returns:

The infinitesimal.

Return type:

PhysicalQuantity of type energy

metatext()
Returns:

The metatext of the object or None if no metatext is present.

Return type:

str | None

method()
Returns:

The method used for calculating the projected local DOS.

Return type:

LocalDeviceDensityOfStates | DeviceDensityOfStates

nlprint(stream=None)

Print a string containing an ASCII table useful for plotting the AnalysisSpin object.

Parameters:

stream (python stream) – The stream the table should be written to.
Default: NLPrintLogger()

setMetatext(metatext)

Set a given metatext string on the object.

Parameters:

metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.

uniqueString()

Return a unique string representing the state of the object.

zSlicing()
Returns:

The z-slicing of the cell.

Return type:

PhysicalQuantity of type length

Usage Examples

Notes