DebyeWaller

From Phonon Frequencies

See QpointPhononModes

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 – Lattice and atom information

  • debye_waller – Shape (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 – Scalar 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 (Quantity) – Shape (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 (Quantity) – Scalar 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

Return type

Dict[str, Any]

Returns

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

Return type

None

classmethod from_dict(d)

Convert a dictionary to a DebyeWaller object

Parameters

d (Dict[str, Any]) –

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

Return type

TypeVar(T, bound= DebyeWaller)

Returns

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

Return type

TypeVar(T, bound= DebyeWaller)

Returns

DebyeWaller