BigDFT.BZ module

class BigDFT.BZ.BZPath(lattice, path, special_points, npts=50)

Defines a set of points which are associated to a path in the reduced Brillouin Zone.

class BigDFT.BZ.BandArray(*args, **kwargs)

Bases: numpy.ndarray

Defines the array of data for one band. It is a dictionary which contains a numpy array for both spin channels.

set_kpt(ikpt, kpt, kwgt=1.0)

class BigDFT.BZ.BrillouinZone(astruct, mesh, evals, fermi_energy)

plot(path=None, npts=50)

BigDFT.BZ.astruct_to_cell(astruct)

Convert the astruct information as parsed from the module Logfiles into the cell structure as needed from spglib

BigDFT.BZ.get_ev(ev, keys=None, ikpt=1)

Get the correct list of the energies for this eigenvalue.