aiida_vasp.parsers.content_parsers.chgcar

The CHGCAR parser interface.

Contains the parsing interfaces to parsevasp used to parse CHGCAR content.

Module Contents

Classes

ChgcarParser

The parser interface that enables parsing of CHGCAR content.

API

class aiida_vasp.parsers.content_parsers.chgcar.ChgcarParser(*, handler: TextIO | BinaryIO | None = None, data: aiida.orm.Data | None = None, settings: dict[str, Any] | None = None, options: dict[str, Any] | None = None, raise_errors: bool = False)

Bases: aiida_vasp.parsers.content_parsers.base.BaseFileParser

The parser interface that enables parsing of CHGCAR content.

The parser is triggered by using the charge_density and/or magnetization_density quantity key.

Initialization

DEFAULT_SETTINGS = None

PARSABLE_QUANTITIES = None

_init_from_handler(handler: TextIO) → None

Initialize a parsevasp object of Chgcar using a file like handler.

Parameters:

handler (file-like object) – A file like object that provides the necessary CHGCAR content to be parsed.

property charge_density

Return the charge density.

Returns:

A NumPy array containing the charge density in the unit cell in C order.

Return type:

ndarray

property magnetization_density

Return the magnetization density.

Returns:

If collinear spin calculations have been performed, a NumPy array containing the magnetization density in the unit cell in C order is returned. If however a non-collinear spin calculation have been performed, a dictionary is returned with keys x, y and z, each containing the same NumPy array, but for each direction.

Return type:

dict or ndarray