SpacegroupInfo

class ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo(atoms, symmetry=True, dataset=None)

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)

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 not None the spacegroup is recomputed to obtain the dataset, if the dataset is requested.

property for_atoms

to_dict()

info_for_region(region)

todict()

copy_for(atoms)

Return copy of the object for the given atoms

check_spacegroup_kinds()

Returns True, if the spacegroup_kinds array match the sites info.

update_spacegroup_kinds(if_required=False, invalidate_spacegroup=False)

Update the occupancy info and spagroup_kinds array

property equivalent_sites: ndarray

Return numpy array, that tags the sites by its equivalence classes

recompute(symmetry=None, consider_old=True, precision=1e-05, angular_precision=1e-05, *, atomic_kinds=None, copy=False, init=False, update_info=True)

Init the sites array: the array of Sites objects, that holds additional SPRKKR properties and informations about site-equivalence

block_updating(always_recompute=False, **kwargs)