ASEArraySection
- class ase2sprkkr.potentials.potential_sections.ASEArraySection(definition, container=None)[source]
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
- _set_from_atoms(atoms, _)[source]
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, _)[source]
Set the array accordingly to the readed data
- Parameters:
atoms (SPRKKRAtoms)