pytopomat.irrep_caller

Interface to irrep.

Classes

IrrepCaller(folder_name[, code, …])

Run irrep to compute irreducible representations (irreps) of electronic states from wavefunctions and symmetry operations determined from an input structure.

IrrepOutput(irrep_output[, efermi, …])

This class processes results from irrep to get irreps of electronic states.
class pytopomat.irrep_caller.IrrepOutput(irrep_output, efermi=None, saved_bands=None, starting_band=None, energy_cutoff=None, spacegroup_no=None, spin_polarized=None, parity_eigenvals=None)[source]

Bases: monty.json.MSONable

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

Refer to https://arxiv.org/pdf/2009.01764.pdf for further explanation of parameters.

Parameters

  • irvsp_output (txt file) – output from irvsp.

  • efermi (float) – Supplied fermi energy used to shift band energies.

  • saved_bands (int) – Number of bands saved in output.

  • starting_band (int) – Starting band number.

  • energy_cutoff (int) – Plane-wave energy cutoff in eV used to generate g-vectors.

  • spacegroup_no (int) – Space group number detected.

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