DebyeWaller
From Phonon Frequencies
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
- Parameters:
crystal (Crystal)
debye_waller (Quantity)
temperature (Quantity)
- __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
- Return type:
None
- to_dict()
Convert to a dictionary. See DebyeWaller.from_dict for details on keys/values
- Returns:
dict
- Return type:
dict[str, Any]
- to_json_file(filename)
Write to a JSON file. JSON fields are equivalent to DebyeWaller.from_dict keys
- Parameters:
filename (Path | 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
- Returns:
DebyeWaller
- Return type:
Self
- classmethod from_json_file(filename)
Read from a JSON file. See DebyeWaller.from_dict for required fields
- Parameters:
filename (Path | str) – The file to read from
- Returns:
DebyeWaller
- Return type:
Self