ProjectedDensityOfStates¶

class ProjectedDensityOfStates(configuration, kpoints=None, projections=None, energies=None, energy_zero_parameter=None, bands_above_fermi_level=None, spectrum_method=None)¶

Class for calculating the projected density of states for a configuration.

Parameters:

configuration (BulkConfiguration | MoleculeConfiguration) – The configuration with an attached calculator for which to calculate the projected density of states. kpoints – The k-points for which to calculate the projected density of states. Default: The k-point sampling used for the self-consistent calculation. projections (list of Projection | Projection | ProjectionGenerator) – The projections used for the calculating the weights. Default: [Projection(spin=Spin.Up), Projection(spin=Spin.Down)]. energies (PhysicalQuantity of type energy) – The energies for which to calculate the projected density of states. The energies are relative to the zero of energy specified in energy_zero_parameter. Default: numpy.arange(-2.0, 2.0, 0.01) * eV energy_zero_parameter (FermiLevel | AbsoluteEnergy) – Specifies the choice for the energy zero. Default: FermiLevel bands_above_fermi_level (int | All) – The number of bands above the Fermi level per principal spin channel. Must be a non-negative integer. Default: All (All bands are included). spectrum_method (GaussianBroadening | TetrahedronMethod | Automatic) – The method to use for calculating the projected density of states. If Automatic is set then the tetrahedron method is used if there are more than 10 k-points in any direction, else the Gaussian broadening method is used. Default: TetrahedronMethod

bandsAboveFermiLevel()¶

Returns:	The number of bands above the Fermi level per principal spin channel.
Return type:	int

densityOfStates()¶

Returns:	The full density of states as a vector of the length of the number of energies.
Return type:	PhysicalQuantity of type reciprocal energy

energies()¶

Returns:	The energies.
Return type:	PhysicalQuantity of type energy

energyZero()¶

Returns:	The energy zero.
Return type:	PhysicalQuantity of type energy.

evaluate(projection_index=None)¶

The projected density of states for a given projection.

Parameters:	projection_index (int) – The index of the projection to query the projected density of states for. Negative indexing can be used such that e.g. projection_index=-1 will return the projected density of states for the last projection. Default: The projected density of states for each projection is returned.
Returns:	The projected density of states as a vector of the length of the number of energies, e. If projection_index is not specified, an array of shape (p, e) is returned, where p is the number of projections.
Return type:	PhysicalQuantity of type reciprocal energy

fermiLevel(spin=None)¶

Parameters:	spin (Spin.Up | Spin.Down | Spin.All) – The spin the Fermi level should be returned for. Must be either Spin.Up, Spin.Down, or Spin.All. Only when the band structure is calculated with a fixed spin moment will the Fermi level depend on spin. Default: Spin.Up
Returns:	The Fermi level in absolute energy.
Return type:	PhysicalQuantity of type energy

kpoints()¶

Returns:	The k-point sampling used for calculating the projected density of states.
Return type:	MonkhorstPackGrid | RegularKpointGrid

metatext()¶

Returns:	The metatext of the object or None if no metatext is present.
Return type:	str | unicode | None

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()

projections()¶

Returns:	The projections used for the calculated projected density of states.
Return type:	list of class:~.Projection | class:~.Projection

setMetatext(metatext)¶

Set a given metatext string on the object.

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

lattice = FaceCenteredCubic(5.6537*Angstrom)
elements = [Gallium, Arsenic]
fractional_coordinates = [[ 0.  ,  0.  ,  0.  ],
                                  [ 0.25,  0.25,  0.25]]

bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
k_point_sampling = MonkhorstPackGrid(7, 7, 7)

numerical_accuracy_parameters = NumericalAccuracyParameters(
            k_point_sampling=k_point_sampling,
                )

calculator = LCAOCalculator(
            numerical_accuracy_parameters=numerical_accuracy_parameters,
                )

bulk_configuration.setCalculator(calculator)
bulk_configuration.update()

# -------------------------------------------------------------
# ProjectedDensityOfStates
# -------------------------------------------------------------
pdos = ProjectedDensityOfStates(
    configuration=bulk_configuration,
    projections=ProjectOnShellsByElement,
    kpoints=MonkhorstPackGrid(11, 11, 11),
    energies=numpy.arange(-4.0, 4.0, 0.01) * eV
    )

# -------------------------------------------------------------
# ProjectedDensityOfStates
# -------------------------------------------------------------
projections = [Projection(l_quantum_numbers=[0], atoms=[Gallium]),
               Projection(l_quantum_numbers=[1], atoms=[Gallium]),
               Projection(l_quantum_numbers=[2], atoms=[Gallium]),
               Projection(l_quantum_numbers=[0], atoms=[Arsenic]),
               Projection(l_quantum_numbers=[1], atoms=[Arsenic]),
               Projection(l_quantum_numbers=[2], atoms=[Arsenic]),]

pdos = ProjectedDensityOfStates(
    configuration=bulk_configuration,
    projections=projections,
    kpoints=MonkhorstPackGrid(11, 11, 11),
    energies=numpy.arange(-4.0, 4.0, 0.01) * eV)