pyxtal.wyckoff_split module

Module to handle the split of Wyckoff positions

pyxtal.wyckoff_split.in_lists(mat1, mat2, eps=0.01, PBC=True)

class pyxtal.wyckoff_split.wyckoff_split(G=197, idx=None, wp1=[0, 1], group_type='t', elements=None)

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

check_orbits(g1_orbits, wp2, wp2_lists)

parse_wp2(idx)

query the wp2 and transformation matrix from the given {G, H, wp1}

sort()

Sort the orbits by multiplicity This is a utility for the use of supergroup search

split_k(wp1, wp2_lists)

split the generators in w1 to different w2s for k-subgroup

split_t(wp1, wp2_lists, quadrant=None)

split the generators in w1 to different w2s for t-subgroup

translation_generator()

a function to handle the translation during lattice transformation