aiida_vasp.workchains.v2.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.workchains.v2.common.magmapping.create_additional_species(species: list, magmom: list)

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.workchains.v2.common.magmapping.convert_to_plain_list(species: list, magmom_mapping: dict)

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

Returns:

A tuple of (symbols, magmoms)