BaseSpacegroupInfo
- class ase2sprkkr.sprkkr.spacegroup_info.BaseSpacegroupInfo[source]
Class hierarchy
Constructor
- __init__()
- 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…
- kto_kyda_table(symprec=1e-05)[source]
Build KTO_KYDA-style table, that maps the atoms before-after symmetry operations.
- Parameters:
atoms (ase.Atoms) – The atoms object
- Returns:
table – If table[i,j] = k, then the i-th symmetry operation maps the j-th atom into k-th atom
- Return type:
(len(rotations), len(atoms) ) np.ndarray of