perturbopy.postproc.calc_modes.calc_mode.CalcMode

class perturbopy.postproc.calc_modes.calc_mode.CalcMode(pert_dict)

Bases: object

This is a general class representation of a Perturbo calculation mode.

Parameters:

  • _pert_dict (dict) – dictionary containing inputs and outputs from a Perturbo calculation, as well as basic data of the material. Typically obtained from the YAML file outputted by Perturbo.

  • alat (float)

  • alat_units (str)

  • lat (array)

  • lat_units (str)

  • recip_lat (array)

  • recip_lat_units (str)

  • nat (int)

  • atomic_pos (array)

  • atomic_pos_units (str)

  • volume (float)

  • volume_units (str)

  • nsym (int)

  • kc_dim (array)

  • polar_alpha (float)

  • epsil (array)

  • qc_dim (array)

  • mass (array)

  • mass_units (str)

  • symop (array)

  • zstart (array)

  • system_2d (bool)

  • num_wann (int)

  • wannier_center (array)

  • wannier_center_cryst (array)

Methods

from_yaml

Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.
classmethod from_yaml(yaml_path='pert_output.yml')

Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.

Parameters:

yaml_path (str, optional) – Path to the YAML file generated by a Perturbo calculation

Returns:

calc_mode – The CalcMode object generated from the YAML file

Return type:

CalcMode