pyiron.dft.waves.dos module

class pyiron.dft.waves.dos.Dos(n_bins=100, es_obj=None, eigenvalues=None, bin_density=None)[source]

Bases: object

The DOS class stores all information to store and retrieve the total and resolved density of states from an electronic structure calculation.

Parameters

  • n_bins (int) – Number of histogram bins required to calculate the DOS

  • es_obj – The pyiron.objects.waves.core.ElectronicStructure instance for which the DOS has to be computed

  • eigenvalues (list/numpy.ndarray) – If es-obj is None, the eigenvalues could be specified as a list

get_orbital_resolved_dos(orbital_indices, spin_indices=0)[source]

Gives the dos contribution of a given indices of orbitals as arranged in the pyiron.objects.waves.ElectronicStructure instance.

Parameters

  • orbital_indices (list/numpy.ndarray) – The index/indices of the orbitals for which the dos contribution is required

  • spin_indices (list/numpy.ndarray) – The index/indices of the spins for which the dos contribution is required

Returns

The required dos

Return type

numpy.ndaray

get_spatial_orbital_resolved_dos(atom_indices, orbital_indices, spin_indices=0)[source]

Gives the dos contribution of a given indices of atoms as well as orbitals as arranged in the pyiron.objects.waves.ElectronicStructure instance.

Parameters

  • atom_indices (list/numpy.ndarray) – The index/indices of the atoms for which the dos contribution is required

  • orbital_indices (list/numpy.ndarray) – The index/indices of the orbitals for which the dos contribution is required

  • spin_indices (list/numpy.ndarray) – The index/indices of the spins for which the dos contribution is required

Returns

The required dos

Return type

numpy.ndaray

get_spatially_resolved_dos(atom_indices, spin_indices=0)[source]

Gives the dos contribution of a given indices of atoms as arranged in the pyiron.objects.waves.ElectronicStructure instance.

Parameters

  • atom_indices (list/numpy.ndarray) – The index/indices of the atoms for which the dos contribution is required

  • spin_indices (list/numpy.ndarray) – The index/indices of the spins for which the dos contribution is required

Returns

The required dos

Return type

numpy.ndarray

get_spin_resolved_dos(spin_indices)[source]

Gives the dos contribution of a given indices of spin as arranged in the pyiron.objects.waves.ElectronicStructure instance.

Parameters

spin_indices (list/numpy.ndarray) – The index/indices of the spins for which the dos contribution is required

Returns

The required dos

Return type

numpy.ndarray

plot_orbital_resolved_dos(**kwargs)[source]

Plots the orbital resolved DOS

Parameters

**kwargs – Variable for matplotlib.pylab.plot customization (linewidth, linestyle, etc.)

Returns

matplotlib.pylab.plot

plot_total_dos(**kwargs)[source]

Plots the total DOS

Parameters

**kwargs – Variables for matplotlib.pylab.plot customization (linewidth, linestyle, etc.)

Returns

matplotlib.pylab.plot

exception pyiron.dft.waves.dos.NoResolvedDosError[source]

Bases: Exception

Raised when information on the resolved dos in unavailable