pytopomat.irvsp_caller

Interface to irvsp.

Classes

IRVSPCaller(folder_name)

Run irvsp to compute irreducible representations (irreps) of electronic states from wavefunctions (WAVECAR) and symmetry operations (OUTCAR).

IRVSPOutput(irvsp_output[, symmorphic, …])

This class processes results from irvsp to get irreps of electronic states.
class pytopomat.irvsp_caller.IRVSPOutput(irvsp_output, symmorphic=None, inversion=None, soc=None, spin_polarized=None, parity_eigenvals=None)[source]

Bases: monty.json.MSONable

This class processes results from irvsp to get irreps of electronic states.

Refer to https://arxiv.org/pdf/2002.04032.pdf for further explanation of parameters.

Parameters

  • irvsp_output (txt file) – output from irvsp.

  • symmorphic (Bool) – Symmorphic space group?

  • inversion (Bool) – Centrosymmetric space group?

  • soc (Bool) – Spin-orbit coupling included?

  • spin_polarized (Bool) – Spin-polarized system?

  • parity_eigenvals (dict) – band index, band degeneracy, energy eigenval, Re(parity eigenval)