1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
|
#!/usr/bin/env python
import numpy as np
import hall2operations as h2o
import make_Wyckoff_db as wdb
characters = "abcdefghijklmnopqrstuvwxyz"
def get_Hall_operations( hall_file, hall_number ):
hall_symbols = h2o.read_spg_csv( hall_file )
return h2o.HallSymbol( hall_symbols[ hall_number - 1 ][0] ).get_full_operations()
def get_wyckoff_position_operators( wyckoff_file, hall_number ):
wyckoff = wdb.read_wyckoff_csv( wyckoff_file )
operations = wdb.get_wyckoff_positions( wyckoff )
return operations[ hall_number - 1 ]
def multiply_operations( spg_op, pos_op ):
r, t = spg_op
o_r, o_t = pos_op
return ( np.dot( r, o_r ), np.dot( o_t, r.T ) + t )
def show_site_symmetries( rotations, translations, operators ):
for i, o_site in enumerate( operators ):
for j, o in enumerate( o_site ):
o_r = o[0]
o_t = o[1] / 24.0
print "--------- %s, %d ----------" % (characters[len(operators) - i - 1], j+1)
for r, t in zip( rotations, translations ):
mo = multiply_operations( ( r, t ), ( o_r, o_t ) )
diff = mo[1] - o_t
if ( mo[0] - o_r == 0 ).all() and ( abs( diff - diff.round() ) < 0.01 ).all():
print r, t
if __name__ == '__main__':
from optparse import OptionParser
parser = OptionParser()
parser.set_defaults( is_site = False )
parser.add_option("--site", dest="is_site",
action="store_true",
help="Show site symmetries")
(options, args) = parser.parse_args()
rotations, translations = get_Hall_operations( args[0], int( args[2] ) )
operators = get_wyckoff_position_operators( args[1], int( args[2] ) )
if options.is_site:
show_site_symmetries( rotations, translations, operators )
|
