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