Line data Source code
1 : !!****f* ABINIT/ptg_D6h
2 : !!
3 : !! NAME
4 : !! ptg_D6h
5 : !!
6 : !! FUNCTION
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2010-2026 ABINIT group (MG)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
14 : !!
15 : !! INPUTS
16 : !!
17 : !! OUTPUT
18 : !!
19 : !! SOURCE
20 : !!
21 : !********************************************************************************
22 : ! This include file has been automatically generated by the script ptg.py
23 : ! Do not edit! Change the script source instead.
24 : !********************************************************************************
25 :
26 : ! Point group name D6h (6/mmm)
27 :
28 : #if defined HAVE_CONFIG_H
29 : #include "config.h"
30 : #endif
31 :
32 : #include "abi_common.h"
33 :
34 : module m_ptg_D6h
35 :
36 : #ifdef FC_INTEL
37 : !DEC$ NOOPTIMIZE
38 : #endif
39 :
40 : contains
41 : !!**
42 :
43 0 : subroutine ptg_D6h (nsym,nclass,sym,class_ids,class_names,Irr)
44 :
45 : use defs_basis
46 : use m_abicore
47 : use m_defs_ptgroups, only : irrep_t
48 : implicit none
49 : !Arguments ------------------------------------
50 : integer,intent(out) :: nclass,nsym
51 : !arrays
52 : integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
53 : character(len=5),allocatable,intent(out) :: class_names(:)
54 : type(irrep_t),allocatable,intent(out) :: Irr(:)
55 : !Local variables-------------------------------
56 : complex(dp) :: j=(0.0_dp,1.0_dp)
57 : ! ********************************************************************************
58 : ! List of symmetries packed in classes
59 0 : nsym = 24
60 0 : ABI_MALLOC(sym, (3,3,nsym))
61 0 : sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
62 0 : sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
63 0 : sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
64 0 : sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
65 0 : sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
66 0 : sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
67 0 : sym(:,:,7) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
68 0 : sym(:,:,8) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
69 0 : sym(:,:,9) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
70 0 : sym(:,:,10) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
71 0 : sym(:,:,11) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
72 0 : sym(:,:,12) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
73 0 : sym(:,:,13) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
74 0 : sym(:,:,14) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
75 0 : sym(:,:,15) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
76 0 : sym(:,:,16) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
77 0 : sym(:,:,17) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
78 0 : sym(:,:,18) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
79 0 : sym(:,:,19) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
80 0 : sym(:,:,20) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
81 0 : sym(:,:,21) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
82 0 : sym(:,:,22) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
83 0 : sym(:,:,23) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
84 0 : sym(:,:,24) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
85 :
86 : ! Number of classes and corresponding indices
87 0 : nclass = 12
88 0 : ABI_MALLOC(class_ids, (2,nclass))
89 0 : class_ids(1,1) = 1
90 0 : class_ids(2,1) = 1
91 0 : class_ids(1,2) = 2
92 0 : class_ids(2,2) = 3
93 0 : class_ids(1,3) = 4
94 0 : class_ids(2,3) = 4
95 0 : class_ids(1,4) = 5
96 0 : class_ids(2,4) = 6
97 0 : class_ids(1,5) = 7
98 0 : class_ids(2,5) = 9
99 0 : class_ids(1,6) = 10
100 0 : class_ids(2,6) = 12
101 0 : class_ids(1,7) = 13
102 0 : class_ids(2,7) = 13
103 0 : class_ids(1,8) = 14
104 0 : class_ids(2,8) = 15
105 0 : class_ids(1,9) = 16
106 0 : class_ids(2,9) = 16
107 0 : class_ids(1,10) = 17
108 0 : class_ids(2,10) = 18
109 0 : class_ids(1,11) = 19
110 0 : class_ids(2,11) = 21
111 0 : class_ids(1,12) = 22
112 0 : class_ids(2,12) = 24
113 :
114 0 : ABI_MALLOC(class_names,(12))
115 0 : class_names(1) = "1+"
116 0 : class_names(2) = "3+"
117 0 : class_names(3) = "2+"
118 0 : class_names(4) = "6+"
119 0 : class_names(5) = "2+"
120 0 : class_names(6) = "2+"
121 0 : class_names(7) = "-2-"
122 0 : class_names(8) = "-6-"
123 0 : class_names(9) = "-2+"
124 0 : class_names(10) = "-6+"
125 0 : class_names(11) = "-2+"
126 0 : class_names(12) = "-2+"
127 :
128 : ! List of irreducible representations.
129 0 : ABI_MALLOC(Irr, (12))
130 0 : Irr(1)%name = "A1g"
131 0 : Irr(1)%dim = 1
132 0 : Irr(1)%nsym = 24
133 0 : ABI_MALLOC(Irr(1)%mat, (1,1,24))
134 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
135 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
136 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
137 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
138 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
139 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
140 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
141 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
142 0 : Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
143 0 : Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
144 0 : Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
145 0 : Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
146 0 : Irr(1)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
147 0 : Irr(1)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
148 0 : Irr(1)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
149 0 : Irr(1)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
150 0 : Irr(1)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) )
151 0 : Irr(1)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) )
152 0 : Irr(1)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) )
153 0 : Irr(1)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) )
154 0 : Irr(1)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) )
155 0 : Irr(1)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) )
156 0 : Irr(1)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) )
157 0 : Irr(1)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) )
158 :
159 0 : Irr(2)%name = "A1u"
160 0 : Irr(2)%dim = 1
161 0 : Irr(2)%nsym = 24
162 0 : ABI_MALLOC(Irr(2)%mat, (1,1,24))
163 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
164 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
165 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
166 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
167 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
168 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
169 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
170 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
171 0 : Irr(2)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
172 0 : Irr(2)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
173 0 : Irr(2)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
174 0 : Irr(2)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
175 0 : Irr(2)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
176 0 : Irr(2)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
177 0 : Irr(2)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
178 0 : Irr(2)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
179 0 : Irr(2)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) )
180 0 : Irr(2)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) )
181 0 : Irr(2)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) )
182 0 : Irr(2)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) )
183 0 : Irr(2)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) )
184 0 : Irr(2)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) )
185 0 : Irr(2)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) )
186 0 : Irr(2)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) )
187 :
188 0 : Irr(3)%name = "A2g"
189 0 : Irr(3)%dim = 1
190 0 : Irr(3)%nsym = 24
191 0 : ABI_MALLOC(Irr(3)%mat, (1,1,24))
192 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
193 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
194 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
195 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
196 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
197 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
198 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
199 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
200 0 : Irr(3)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
201 0 : Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
202 0 : Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
203 0 : Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
204 0 : Irr(3)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
205 0 : Irr(3)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
206 0 : Irr(3)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
207 0 : Irr(3)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
208 0 : Irr(3)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) )
209 0 : Irr(3)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) )
210 0 : Irr(3)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) )
211 0 : Irr(3)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) )
212 0 : Irr(3)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) )
213 0 : Irr(3)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) )
214 0 : Irr(3)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) )
215 0 : Irr(3)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) )
216 :
217 0 : Irr(4)%name = "A2u"
218 0 : Irr(4)%dim = 1
219 0 : Irr(4)%nsym = 24
220 0 : ABI_MALLOC(Irr(4)%mat, (1,1,24))
221 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
222 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
223 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
224 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
225 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
226 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
227 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
228 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
229 0 : Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
230 0 : Irr(4)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
231 0 : Irr(4)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
232 0 : Irr(4)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
233 0 : Irr(4)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
234 0 : Irr(4)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
235 0 : Irr(4)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
236 0 : Irr(4)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
237 0 : Irr(4)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) )
238 0 : Irr(4)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) )
239 0 : Irr(4)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) )
240 0 : Irr(4)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) )
241 0 : Irr(4)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) )
242 0 : Irr(4)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) )
243 0 : Irr(4)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) )
244 0 : Irr(4)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) )
245 :
246 0 : Irr(5)%name = "B1g"
247 0 : Irr(5)%dim = 1
248 0 : Irr(5)%nsym = 24
249 0 : ABI_MALLOC(Irr(5)%mat, (1,1,24))
250 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
251 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
252 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
253 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
254 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
255 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
256 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
257 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
258 0 : Irr(5)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
259 0 : Irr(5)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
260 0 : Irr(5)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
261 0 : Irr(5)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
262 0 : Irr(5)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
263 0 : Irr(5)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
264 0 : Irr(5)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
265 0 : Irr(5)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
266 0 : Irr(5)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) )
267 0 : Irr(5)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) )
268 0 : Irr(5)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) )
269 0 : Irr(5)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) )
270 0 : Irr(5)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) )
271 0 : Irr(5)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) )
272 0 : Irr(5)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) )
273 0 : Irr(5)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) )
274 :
275 0 : Irr(6)%name = "B1u"
276 0 : Irr(6)%dim = 1
277 0 : Irr(6)%nsym = 24
278 0 : ABI_MALLOC(Irr(6)%mat, (1,1,24))
279 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
280 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
281 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
282 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
283 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
284 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
285 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
286 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
287 0 : Irr(6)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
288 0 : Irr(6)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
289 0 : Irr(6)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
290 0 : Irr(6)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
291 0 : Irr(6)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
292 0 : Irr(6)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
293 0 : Irr(6)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
294 0 : Irr(6)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
295 0 : Irr(6)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) )
296 0 : Irr(6)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) )
297 0 : Irr(6)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) )
298 0 : Irr(6)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) )
299 0 : Irr(6)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) )
300 0 : Irr(6)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) )
301 0 : Irr(6)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) )
302 0 : Irr(6)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) )
303 :
304 0 : Irr(7)%name = "B2g"
305 0 : Irr(7)%dim = 1
306 0 : Irr(7)%nsym = 24
307 0 : ABI_MALLOC(Irr(7)%mat, (1,1,24))
308 0 : Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
309 0 : Irr(7)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
310 0 : Irr(7)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
311 0 : Irr(7)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
312 0 : Irr(7)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
313 0 : Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
314 0 : Irr(7)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
315 0 : Irr(7)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
316 0 : Irr(7)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
317 0 : Irr(7)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
318 0 : Irr(7)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
319 0 : Irr(7)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
320 0 : Irr(7)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
321 0 : Irr(7)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
322 0 : Irr(7)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
323 0 : Irr(7)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
324 0 : Irr(7)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) )
325 0 : Irr(7)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) )
326 0 : Irr(7)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) )
327 0 : Irr(7)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) )
328 0 : Irr(7)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) )
329 0 : Irr(7)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) )
330 0 : Irr(7)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) )
331 0 : Irr(7)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) )
332 :
333 0 : Irr(8)%name = "B2u"
334 0 : Irr(8)%dim = 1
335 0 : Irr(8)%nsym = 24
336 0 : ABI_MALLOC(Irr(8)%mat, (1,1,24))
337 0 : Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
338 0 : Irr(8)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
339 0 : Irr(8)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
340 0 : Irr(8)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
341 0 : Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
342 0 : Irr(8)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
343 0 : Irr(8)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
344 0 : Irr(8)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
345 0 : Irr(8)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
346 0 : Irr(8)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
347 0 : Irr(8)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
348 0 : Irr(8)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
349 0 : Irr(8)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
350 0 : Irr(8)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
351 0 : Irr(8)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
352 0 : Irr(8)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
353 0 : Irr(8)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) )
354 0 : Irr(8)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) )
355 0 : Irr(8)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) )
356 0 : Irr(8)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) )
357 0 : Irr(8)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) )
358 0 : Irr(8)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) )
359 0 : Irr(8)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) )
360 0 : Irr(8)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) )
361 :
362 0 : Irr(9)%name = "E2u"
363 0 : Irr(9)%dim = 2
364 0 : Irr(9)%nsym = 24
365 0 : ABI_MALLOC(Irr(9)%mat, (2,2,24))
366 0 : Irr(9)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
367 0 : Irr(9)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
368 0 : Irr(9)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
369 0 : Irr(9)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
370 0 : Irr(9)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
371 0 : Irr(9)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
372 0 : Irr(9)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
373 0 : Irr(9)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
374 0 : Irr(9)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
375 0 : Irr(9)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
376 0 : Irr(9)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
377 0 : Irr(9)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
378 0 : Irr(9)%mat(:,:,13) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
379 0 : Irr(9)%mat(:,:,14) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
380 0 : Irr(9)%mat(:,:,15) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
381 0 : Irr(9)%mat(:,:,16) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
382 0 : Irr(9)%mat(:,:,17) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
383 0 : Irr(9)%mat(:,:,18) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
384 0 : Irr(9)%mat(:,:,19) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
385 0 : Irr(9)%mat(:,:,20) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
386 0 : Irr(9)%mat(:,:,21) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
387 0 : Irr(9)%mat(:,:,22) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
388 0 : Irr(9)%mat(:,:,23) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
389 0 : Irr(9)%mat(:,:,24) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
390 :
391 0 : Irr(10)%name = "E2g"
392 0 : Irr(10)%dim = 2
393 0 : Irr(10)%nsym = 24
394 0 : ABI_MALLOC(Irr(10)%mat, (2,2,24))
395 0 : Irr(10)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
396 0 : Irr(10)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
397 0 : Irr(10)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
398 0 : Irr(10)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
399 0 : Irr(10)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
400 0 : Irr(10)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
401 0 : Irr(10)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
402 0 : Irr(10)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
403 0 : Irr(10)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
404 0 : Irr(10)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
405 0 : Irr(10)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
406 0 : Irr(10)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
407 0 : Irr(10)%mat(:,:,13) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
408 0 : Irr(10)%mat(:,:,14) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
409 0 : Irr(10)%mat(:,:,15) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
410 0 : Irr(10)%mat(:,:,16) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
411 0 : Irr(10)%mat(:,:,17) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
412 0 : Irr(10)%mat(:,:,18) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
413 0 : Irr(10)%mat(:,:,19) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
414 0 : Irr(10)%mat(:,:,20) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
415 0 : Irr(10)%mat(:,:,21) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
416 0 : Irr(10)%mat(:,:,22) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
417 0 : Irr(10)%mat(:,:,23) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
418 0 : Irr(10)%mat(:,:,24) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
419 :
420 0 : Irr(11)%name = "E1u"
421 0 : Irr(11)%dim = 2
422 0 : Irr(11)%nsym = 24
423 0 : ABI_MALLOC(Irr(11)%mat, (2,2,24))
424 0 : Irr(11)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
425 0 : Irr(11)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
426 0 : Irr(11)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
427 0 : Irr(11)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
428 0 : Irr(11)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
429 0 : Irr(11)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
430 0 : Irr(11)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
431 0 : Irr(11)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
432 0 : Irr(11)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
433 0 : Irr(11)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
434 0 : Irr(11)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
435 0 : Irr(11)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
436 0 : Irr(11)%mat(:,:,13) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
437 0 : Irr(11)%mat(:,:,14) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
438 0 : Irr(11)%mat(:,:,15) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
439 0 : Irr(11)%mat(:,:,16) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
440 0 : Irr(11)%mat(:,:,17) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
441 0 : Irr(11)%mat(:,:,18) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
442 0 : Irr(11)%mat(:,:,19) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
443 0 : Irr(11)%mat(:,:,20) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
444 0 : Irr(11)%mat(:,:,21) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
445 0 : Irr(11)%mat(:,:,22) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
446 0 : Irr(11)%mat(:,:,23) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
447 0 : Irr(11)%mat(:,:,24) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
448 :
449 0 : Irr(12)%name = "E1g"
450 0 : Irr(12)%dim = 2
451 0 : Irr(12)%nsym = 24
452 0 : ABI_MALLOC(Irr(12)%mat, (2,2,24))
453 0 : Irr(12)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
454 0 : Irr(12)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
455 0 : Irr(12)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
456 0 : Irr(12)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
457 0 : Irr(12)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
458 0 : Irr(12)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
459 0 : Irr(12)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
460 0 : Irr(12)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
461 0 : Irr(12)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
462 0 : Irr(12)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
463 0 : Irr(12)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
464 0 : Irr(12)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
465 0 : Irr(12)%mat(:,:,13) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
466 0 : Irr(12)%mat(:,:,14) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
467 0 : Irr(12)%mat(:,:,15) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
468 0 : Irr(12)%mat(:,:,16) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
469 0 : Irr(12)%mat(:,:,17) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
470 0 : Irr(12)%mat(:,:,18) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
471 0 : Irr(12)%mat(:,:,19) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
472 0 : Irr(12)%mat(:,:,20) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
473 0 : Irr(12)%mat(:,:,21) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
474 0 : Irr(12)%mat(:,:,22) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
475 0 : Irr(12)%mat(:,:,23) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
476 0 : Irr(12)%mat(:,:,24) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
477 :
478 0 : RETURN
479 : if (.FALSE.) write(std_out,*) j
480 : end subroutine ptg_D6h
481 : !!***
482 :
483 : end module m_ptg_D6h
484 : !!***
|
