aiida_vasp.common.magmapping

Module for converting between different representation for initial site magnetization.

Module Contents

Functions

create_additional_species	Create additional species depending on magnetic moments. For example, create Fe1 and Fe2 if there are Fe with different magnetisations.
convert_to_plain_list	Covert from a decorated species list to a plain list of symbols and magnetic moments.

API

aiida_vasp.common.magmapping.create_additional_species(species: list[str], magmom: list[float]) → tuple[list[str], dict[str, float]]

Create additional species depending on magnetic moments. For example, create Fe1 and Fe2 if there are Fe with different magnetisations.

Returns:

a tuples of (newspecies, magmom_mapping)

aiida_vasp.common.magmapping.convert_to_plain_list(species: list[str], magmom_mapping: dict[str, float]) → tuple[list[str], list[float]]

Covert from a decorated species list to a plain list of symbols and magnetic moments.

Returns:

A tuple of (symbols, magmoms)