easyunfold.wavefun

easyunfold.wavefun#

Compatibility layers for handling wavefunctions

Module Contents#

Classes#

WaveFunction

Interface for accessing wavefunction data

VaspWaveFunction

Interface for accessing WAVECAR

CastepWaveFunction

Interface for reading wave function data from a CASTEP calculation.

API#

class easyunfold.wavefun.WaveFunction(wfc)#

Interface for accessing wavefunction data

All indexings are one-base rather than zero-based as in python

Initialization

abstract property kpoints#

Kpoints as row vectors

property nkpts#
abstract property nspins#

Number of spins

abstract property mesh_size#
abstract property bands#

KS band energies in shape (ns, nk, nb)

property nbands#

Number of KS bands

abstract property occupancies#

Occupancies of each band

abstract get_gvectors(ik)#

Return the gvectors at a kpoint with shape (nwaves, 3)

abstract get_band_coeffs(ispin, ik, ib, norm=True)#

Return band coefficients

class easyunfold.wavefun.VaspWaveFunction(wfc: easyunfold.wavecar.Wavecar)#

Bases: easyunfold.wavefun.WaveFunction

Interface for accessing WAVECAR

Initialization

property kpoints#
property occupancies#
property nspins#
property mesh_size#
property bands#

KS band energies in shape (ns, nk, nb)

get_gvectors(ik)#

Return the gvectors at a kpoint

get_band_coeffs(ispin, ik, ib, norm=True)#

Return plane wave coefficients at a specific band

class easyunfold.wavefun.CastepWaveFunction(wfc: castepxbin.wave.WaveFunction)#

Bases: easyunfold.wavefun.WaveFunction

Interface for reading wave function data from a CASTEP calculation.

Initialization

classmethod from_file(fname)#
property kpoints#
property occupancies#
property mesh_size#
property bands#
property nspins#
get_gvectors(ik)#

Return the G-vector at a kpoint

get_band_coeffs(ispin, ik, ib, norm=True)#

Return the plane wave coefficients for a band

Contents