FourierInterpolator

class ifermi.interpolate.FourierInterpolator(band_structure, magmom=None, mommat=None)

Bases: object

Class to perform Fourier interpolation of electronic band structures.

Interpolation is performed using BoltzTraP2.

Parameters:

• band_structure (BandStructure) – The Bandstructure object to be interpolated.

• magmom (ndarray | None) – Magnetic moments of the atoms.

• mommat (ndarray | None) – Momentum matrix, as supported by BoltzTraP2.

interpolate_bands(interpolation_factor=5, return_velocities=False, nworkers=-1)

Get an interpolated pymatgen band structure.

Note, the interpolation mesh is determined using by interpolate_factor option in the FourierInterpolator constructor.

The degree of parallelization is controlled by the nworkers option.

Parameters:

• interpolation_factor (float) – The factor by which the band structure will be interpolated.

• return_velocities (bool) – Whether to return the group velocities.

• nworkers (int) – The number of processors used to perform the interpolation. If set to -1, the number of workers will be set to the number of CPU cores.

Returns:

The interpolated electronic structure. If return_velocities is True, the group velocities will also be returned as a dict of {Spin: velocities} where velocities is a numpy array with the shape (nbands, nkpoints, 3) and has units of m/s.