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Add irreps for C2 and C3v point groups

This commit is contained in:
Danny Rehn 2018-05-04 19:29:07 -07:00
parent a77f9d036e
commit 2e091b14dd
1 changed files with 47 additions and 7 deletions
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54
phonopy/phonon/irreps.py
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@ -512,7 +512,29 @@ character_table = {
( 0, 0,-1 )),)}}],
# C3v (19)
'3m': None,
'3m':
[{'rotation_list': ('E', 'C3', 'sgv'),
'character_table': {'A1': (1, 1, 1),
'A2': (1, 1,-1),
'E' : (2,-1, 0)},
'mapping_table': {'E' : ((( 1, 0, 0),
( 0, 1, 0),
( 0, 0, 1)),),
'C3' : ((( 0,-1, 0),
( 1,-1, 0)
( 0, 0, 1)),,
((-1, 1, 0),
(-1, 0, 0),
( 0, 0, 1)),),
'sgv' : ((( 0,-1, 0),
(-1, 0, 0),
( 0, 0, 1)),
((-1, 1, 0),
( 0, 1, 0),
( 0, 0, 1)),
(( 1, 0, 0),
( 1,-1, 0),
( 0, 0, 1)),)}}],
# D3d (20)
'-3m':
@ -561,10 +583,16 @@ character_table = {
( 0, 0, 1 )),)}}],
# C6 (21)
'6': None,
'6':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# C3h (22)
'-6': None,
'-6':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# C6h (23)
'6/m':
@ -615,7 +643,10 @@ character_table = {
( 0, 0,-1 )),)}}],
# D6 (24)
'622': None,
'622':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# C6v (25)
'6mm':
@ -799,13 +830,22 @@ character_table = {
( 0, 0, 1 )),)}}],
# T (28)
'23': None,
'23':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# Th (29)
'm-3': None,
'm-3':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# O (30)
'432': None,
'432':
[{'rotation_list': (),
'character_table': {},
'mapping_table': {}}],
# Td (31)
'-43m':