Polarization¶

class py4vasp.data.Polarization(raw_data)¶

Bases: py4vasp.data._base.DataBase

The static polarization of the structure obtained from linear response.

Note that the polarization is only well defined relative to a reference system. The absolute value can change by a polarization quantum if some charge or ion leaves one side of the unit cell and reenters at the opposite side. Therefore you always need to compare changes of polarization.

Parameters

raw_polarization (RawPolarization) – Dataclass containing the electron and ion contribution to the polarization.

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 electronic and ionic polarization into a dictionary
to_dict()	Read electronic and ionic polarization 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 electronic and ionic polarization into a dictionary

Returns

Contains the electronic and ionic dipole moments.

Return type

dict

to_dict()¶

Read electronic and ionic polarization into a dictionary

Returns

Contains the electronic and ionic dipole moments.

Return type

dict