ForceConstant¶

class py4vasp.data.ForceConstant(raw_data)¶

Bases: py4vasp.data._base.DataBase

The force constants (second derivatives of atomic displacement).

You can use this class to extract the force constants of a linear response calculation.

Parameters

raw_force_constant (RawForceConstant) – Dataclass containing the raw force constants data.

Methods Summary

from_dict(dict_)	Initialize refinement class from data dictionary
from_file([file])	Read the data dictionary from the given file.
print()	Print a string representation of this class to standard output.
read()	Read structure information and force constants into a dictionary.
to_dict()	Read structure information and force constants into a dictionary.

Methods Documentation

classmethod from_dict(dict_)¶

Initialize refinement class from data dictionary

Parameters

data_dict (dict) – Data dictionary that contains one or more different raw data sources.

classmethod from_file(file=None)¶

Read the data dictionary from the given file.

You want to use this method if you want to avoid using the Calculation wrapper, for example because you renamed the output of the VASP calculation.

Parameters

file (str or Path or raw.File) – Filename from which the data is extracted. If not present the default filename is used. Alternatively, you can open the file yourself and pass the File object. In that case, you need to take care the file is properly closed again and be aware the generated instance of this class becomes unusable after the file is closed.

Returns

The returned instance handles opening and closing the file for every function called on it, unless a File object in which case this is left to the user.

Return type

DataBase

print()¶

Print a string representation of this class to standard output.

read()¶

Read structure information and force constants into a dictionary.

The structural information is added to inform about which atoms are included in the array. The force constants array contains the second derivatives with respect to atomic displacement for all atoms and directions.

Returns

Contains structural information as well as the raw force constant data.

Return type

dict

to_dict()¶

Read structure information and force constants into a dictionary.

The structural information is added to inform about which atoms are included in the array. The force constants array contains the second derivatives with respect to atomic displacement for all atoms and directions.

Returns

Contains structural information as well as the raw force constant data.

Return type

dict