DebyeWaller

Docstring

class DebyeWaller(crystal, debye_waller, temperature)

Stores the (n_ions, 3, 3) anisotropic Debye-Waller exponent W_ab to be used in structure factor calculations

Variables:
  • crystal (Crystal) – Lattice and atom information
  • debye_waller ((n_ions, 3, 3) float Quantity) – The anisotropic Debye-Waller exponent W_ab for each atom, where the Debye-Waller factor is exp(-W_ab*Q_a*Q_b) where a,b run over the 3 Cartesian directions
  • temperature (float Quantity) – The temperature the Debye-Waller exponent was calculated at
__init__(crystal, debye_waller, temperature)
Parameters:
  • crystal (Crystal) – Lattice and atom information
  • debye_waller ((n_atoms, 3, 3) Quantity) – The anisotropic Debye-Waller exponent W_ab for each atom, where the Debye-Waller factor is exp(-W_ab*Q_a*Q_b) where a,b run over the 3 Cartesian directions
  • temperature (float Quantity) – The temperature the Debye-Waller exponent was calculated at
to_dict()

Convert to a dictionary. See DebyeWaller.from_dict for details on keys/values

Returns:
Return type:dict
to_json_file(filename)

Write to a JSON file. JSON fields are equivalent to DebyeWaller.from_dict keys

Parameters:filename (str) – Name of the JSON file to write to
classmethod from_dict(d)

Convert a dictionary to a DebyeWaller object

Parameters:d (dict) –

A dictionary with the following keys/values:

  • ’crystal’: dict, see Crystal.from_dict
  • ’debye_waller’: (n_atoms, 3, 3) float ndarray
  • ’debye_waller_unit’: str
  • ’temperature’: float
  • ’temperature_unit’: str
Returns:
Return type:DebyeWaller
classmethod from_json_file(filename)

Read from a JSON file. See DebyeWaller.from_dict for required fields

Parameters:filename (str) – The file to read from
Returns:
Return type:DebyeWaller