pyxtal.wyckoff_split module
Module to handle the split of Wyckoff positions
- class pyxtal.wyckoff_split.wyckoff_split(G=197, idx=None, wp1=None, group_type='t', elements=None, random_state=None)[source]
Bases:
object
Class for performing wyckoff split between two space groups. Essentially, this code is to look for the database from the international crystallographic table and find the group-subgroup relations
- Parameters:
G (int) – 1-230, number of super space group or object
idx (int) – index of splitting scheme, default None
wp1 – string (“4a”) or integer (1)
group_type (string) – ‘t’ or ‘k’
elements – corresponding chemical species for each wp
- split_k(wp1, wp2_lists, tol=1e-05)[source]
split the generators in w1 to different w2s for k-subgroup