SpacegroupInfo
- class ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo(atoms, symmetry=True, dataset=None)[source]
Class, that carry information about spacegroup and symmetry of a structure
Class hierarchy
Constructor
- Parameters:
atoms (sprkkr_atoms.SPRKKRAtoms)
dataset (Optional[Dict])
- __init__(atoms, symmetry=True, dataset=None)[source]
- Parameters:
atoms (SPRKKRAtoms) – ASE atoms object desribed by the SpacegroupInfo
symmetry – Whether the by-symmetry-equivalent sites will share properties
dataset (Dict | None) – SPGLib dataset - a dictionary, containing many informations about the symmetry and spacegroup of the structure. If it is not provided, and
spacegroup
is notNone
the spacegroup is recomputed to obtain the dataset, if the dataset is requested.
- todict()
- update_spacegroup_kinds(if_required=False)[source]
Update the occupancy info and spagroup_kinds array
- spacegroup_number()[source]
- Returns:
Spacegroup number or None, if there is no spacegroup.
- Return type:
spacegroup
- property dataset: Dict | None
Return SpgLib dataset containing informations about symmetry, spacegroup, equivalence of sites etc…
- property equivalent_sites: ndarray
Return numpy array, that tags the sites by its equivalence classes