ASEArraySection

class ase2sprkkr.potentials.potential_sections.ASEArraySection(definition, container=None)

A section, that get and set the given ASE array (see ASE documentation of the Atoms class), e.g. magnetization direction. The name of the array is given by the section definition in the property array_name

Class hierarchy

Constructor

__init__(definition, container=None)

Create the container and its members, according to the definition

has_any_value()

Are there data in the section?

_depends_on()

These sections can be processed after that the Atoms object

is created.

_set_from_atoms(atoms, _)

Just set the values in the section from the Atoms object. If the array not exists and the value is mandatory, set it to zero.

Parameters

atoms (SPRKKRAtoms) –

_update_atoms(atoms, _)

Set the array accordingly to the readed data

Parameters

atoms (SPRKKRAtoms) –