BigDFT.BZ module

class BZPath(lattice, path, special_points, npts=50)[source]

Bases: object

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

class BandArray(*args, **kwargs)[source]

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)[source]
class BrillouinZone(astruct, mesh, evals, fermi_energy)[source]

Bases: object

plot(path=None, npts=50, units='eV')[source]

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

get_ev(ev, keys=None, ikpt=1)[source]

Get the correct list of the energies for this eigenvalue.