Branch data Line data Source code
1 : : !!****f* ABINIT/ptg_Th
2 : : !!
3 : : !! NAME
4 : : !! ptg_Th
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 Th (m-3)
27 : :
28 : : #if defined HAVE_CONFIG_H
29 : : #include "config.h"
30 : : #endif
31 : :
32 : : #include "abi_common.h"
33 : :
34 : : module m_ptg_Th
35 : :
36 : : #ifdef FC_INTEL
37 : : !DEC$ NOOPTIMIZE
38 : : #endif
39 : :
40 : : contains
41 : : !!**
42 : :
43 : 0 : subroutine ptg_Th (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( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
63 [ # # # # ]: 0 : sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 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, 0, 0, 1, 1, 0, 0/) ,(/3,3/) )
66 [ # # # # ]: 0 : sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) )
67 [ # # # # ]: 0 : sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) )
68 [ # # # # ]: 0 : sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) )
69 [ # # # # ]: 0 : sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) )
70 [ # # # # ]: 0 : sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) )
71 [ # # # # ]: 0 : sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) )
72 [ # # # # ]: 0 : sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) )
73 [ # # # # ]: 0 : sym(:,:,13) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
74 [ # # # # ]: 0 : sym(:,:,14) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
75 [ # # # # ]: 0 : sym(:,:,15) = RESHAPE( (/1, 0, 0, 0, -1, 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, 0, 0, -1, -1, 0, 0/) ,(/3,3/) )
78 [ # # # # ]: 0 : sym(:,:,18) = RESHAPE( (/0, 1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) )
79 [ # # # # ]: 0 : sym(:,:,19) = RESHAPE( (/0, 1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) )
80 [ # # # # ]: 0 : sym(:,:,20) = RESHAPE( (/0, -1, 0, 0, 0, 1, 1, 0, 0/) ,(/3,3/) )
81 [ # # # # ]: 0 : sym(:,:,21) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) )
82 [ # # # # ]: 0 : sym(:,:,22) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) )
83 [ # # # # ]: 0 : sym(:,:,23) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) )
84 [ # # # # ]: 0 : sym(:,:,24) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) )
85 : :
86 : : ! Number of classes and corresponding indices
87 : 0 : nclass = 8
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) = 4
93 : 0 : class_ids(1,3) = 5
94 : 0 : class_ids(2,3) = 8
95 : 0 : class_ids(1,4) = 9
96 : 0 : class_ids(2,4) = 12
97 : 0 : class_ids(1,5) = 13
98 : 0 : class_ids(2,5) = 13
99 : 0 : class_ids(1,6) = 14
100 : 0 : class_ids(2,6) = 16
101 : 0 : class_ids(1,7) = 17
102 : 0 : class_ids(2,7) = 20
103 : 0 : class_ids(1,8) = 21
104 : 0 : class_ids(2,8) = 24
105 : :
106 [ # # # # : 0 : ABI_MALLOC(class_names,(8))
# # ]
107 : 0 : class_names(1) = "1+"
108 : 0 : class_names(2) = "2+"
109 : 0 : class_names(3) = "3+"
110 : 0 : class_names(4) = "3+"
111 : 0 : class_names(5) = "-2-"
112 : 0 : class_names(6) = "-2+"
113 : 0 : class_names(7) = "-6-"
114 : 0 : class_names(8) = "-6-"
115 : :
116 : : ! List of irreducible representations.
117 [ # # # # : 0 : ABI_MALLOC(Irr, (8))
# # # # #
# # # #
# ]
118 : 0 : Irr(1)%name = "Ag"
119 : 0 : Irr(1)%dim = 1
120 : 0 : Irr(1)%nsym = 24
121 [ # # # # : 0 : ABI_MALLOC(Irr(1)%mat, (1,1,24))
# # ]
122 [ # # # # ]: 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
123 [ # # # # ]: 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
124 [ # # # # ]: 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
125 [ # # # # ]: 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
126 [ # # # # ]: 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
127 [ # # # # ]: 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
128 [ # # # # ]: 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
129 [ # # # # ]: 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
130 [ # # # # ]: 0 : Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
131 [ # # # # ]: 0 : Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
132 [ # # # # ]: 0 : Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
133 [ # # # # ]: 0 : Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
134 [ # # # # ]: 0 : Irr(1)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
135 [ # # # # ]: 0 : Irr(1)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
136 [ # # # # ]: 0 : Irr(1)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
137 [ # # # # ]: 0 : Irr(1)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
138 [ # # # # ]: 0 : Irr(1)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) )
139 [ # # # # ]: 0 : Irr(1)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) )
140 [ # # # # ]: 0 : Irr(1)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) )
141 [ # # # # ]: 0 : Irr(1)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) )
142 [ # # # # ]: 0 : Irr(1)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) )
143 [ # # # # ]: 0 : Irr(1)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) )
144 [ # # # # ]: 0 : Irr(1)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) )
145 [ # # # # ]: 0 : Irr(1)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) )
146 : :
147 : 0 : Irr(2)%name = "Au"
148 : 0 : Irr(2)%dim = 1
149 : 0 : Irr(2)%nsym = 24
150 [ # # # # : 0 : ABI_MALLOC(Irr(2)%mat, (1,1,24))
# # ]
151 [ # # # # ]: 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
152 [ # # # # ]: 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
153 [ # # # # ]: 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
154 [ # # # # ]: 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
155 [ # # # # ]: 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
156 [ # # # # ]: 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
157 [ # # # # ]: 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
158 [ # # # # ]: 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
159 [ # # # # ]: 0 : Irr(2)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
160 [ # # # # ]: 0 : Irr(2)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
161 [ # # # # ]: 0 : Irr(2)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
162 [ # # # # ]: 0 : Irr(2)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
163 [ # # # # ]: 0 : Irr(2)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
164 [ # # # # ]: 0 : Irr(2)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
165 [ # # # # ]: 0 : Irr(2)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
166 [ # # # # ]: 0 : Irr(2)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
167 [ # # # # ]: 0 : Irr(2)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) )
168 [ # # # # ]: 0 : Irr(2)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) )
169 [ # # # # ]: 0 : Irr(2)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) )
170 [ # # # # ]: 0 : Irr(2)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) )
171 [ # # # # ]: 0 : Irr(2)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) )
172 [ # # # # ]: 0 : Irr(2)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) )
173 [ # # # # ]: 0 : Irr(2)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) )
174 [ # # # # ]: 0 : Irr(2)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) )
175 : :
176 : 0 : Irr(3)%name = "Eg1"
177 : 0 : Irr(3)%dim = 1
178 : 0 : Irr(3)%nsym = 24
179 [ # # # # : 0 : ABI_MALLOC(Irr(3)%mat, (1,1,24))
# # ]
180 [ # # # # ]: 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
181 [ # # # # ]: 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
182 [ # # # # ]: 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
183 [ # # # # ]: 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
184 [ # # # # : 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
185 [ # # # # : 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
186 [ # # # # : 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
187 [ # # # # : 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
188 [ # # # # : 0 : Irr(3)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
189 [ # # # # : 0 : Irr(3)%mat(:,:,10) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
190 [ # # # # : 0 : Irr(3)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
191 [ # # # # : 0 : Irr(3)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
192 [ # # # # ]: 0 : Irr(3)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
193 [ # # # # ]: 0 : Irr(3)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
194 [ # # # # ]: 0 : Irr(3)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
195 [ # # # # ]: 0 : Irr(3)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
196 [ # # # # : 0 : Irr(3)%mat(:,:,17) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
197 [ # # # # : 0 : Irr(3)%mat(:,:,18) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
198 [ # # # # : 0 : Irr(3)%mat(:,:,19) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
199 [ # # # # : 0 : Irr(3)%mat(:,:,20) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
200 [ # # # # : 0 : Irr(3)%mat(:,:,21) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
201 [ # # # # : 0 : Irr(3)%mat(:,:,22) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
202 [ # # # # : 0 : Irr(3)%mat(:,:,23) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
203 [ # # # # : 0 : Irr(3)%mat(:,:,24) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
204 : :
205 : 0 : Irr(4)%name = "Eu1"
206 : 0 : Irr(4)%dim = 1
207 : 0 : Irr(4)%nsym = 24
208 [ # # # # : 0 : ABI_MALLOC(Irr(4)%mat, (1,1,24))
# # ]
209 [ # # # # ]: 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
210 [ # # # # ]: 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
211 [ # # # # ]: 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
212 [ # # # # ]: 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
213 [ # # # # : 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
214 [ # # # # : 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
215 [ # # # # : 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
216 [ # # # # : 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
217 [ # # # # : 0 : Irr(4)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
218 [ # # # # : 0 : Irr(4)%mat(:,:,10) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
219 [ # # # # : 0 : Irr(4)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
220 [ # # # # : 0 : Irr(4)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
221 [ # # # # ]: 0 : Irr(4)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
222 [ # # # # ]: 0 : Irr(4)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
223 [ # # # # ]: 0 : Irr(4)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
224 [ # # # # ]: 0 : Irr(4)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
225 [ # # # # : 0 : Irr(4)%mat(:,:,17) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
226 [ # # # # : 0 : Irr(4)%mat(:,:,18) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
227 [ # # # # : 0 : Irr(4)%mat(:,:,19) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
228 [ # # # # : 0 : Irr(4)%mat(:,:,20) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
229 [ # # # # : 0 : Irr(4)%mat(:,:,21) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
230 [ # # # # : 0 : Irr(4)%mat(:,:,22) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
231 [ # # # # : 0 : Irr(4)%mat(:,:,23) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
232 [ # # # # : 0 : Irr(4)%mat(:,:,24) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
233 : :
234 : 0 : Irr(5)%name = "Eg2"
235 : 0 : Irr(5)%dim = 1
236 : 0 : Irr(5)%nsym = 24
237 [ # # # # : 0 : ABI_MALLOC(Irr(5)%mat, (1,1,24))
# # ]
238 [ # # # # ]: 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
239 [ # # # # ]: 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
240 [ # # # # ]: 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
241 [ # # # # ]: 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
242 [ # # # # : 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
243 [ # # # # : 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
244 [ # # # # : 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
245 [ # # # # : 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
246 [ # # # # : 0 : Irr(5)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
247 [ # # # # : 0 : Irr(5)%mat(:,:,10) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
248 [ # # # # : 0 : Irr(5)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
249 [ # # # # : 0 : Irr(5)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
250 [ # # # # ]: 0 : Irr(5)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) )
251 [ # # # # ]: 0 : Irr(5)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) )
252 [ # # # # ]: 0 : Irr(5)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) )
253 [ # # # # ]: 0 : Irr(5)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) )
254 [ # # # # : 0 : Irr(5)%mat(:,:,17) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
255 [ # # # # : 0 : Irr(5)%mat(:,:,18) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
256 [ # # # # : 0 : Irr(5)%mat(:,:,19) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
257 [ # # # # : 0 : Irr(5)%mat(:,:,20) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
258 [ # # # # : 0 : Irr(5)%mat(:,:,21) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
259 [ # # # # : 0 : Irr(5)%mat(:,:,22) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
260 [ # # # # : 0 : Irr(5)%mat(:,:,23) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
261 [ # # # # : 0 : Irr(5)%mat(:,:,24) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
262 : :
263 : 0 : Irr(6)%name = "Eu2"
264 : 0 : Irr(6)%dim = 1
265 : 0 : Irr(6)%nsym = 24
266 [ # # # # : 0 : ABI_MALLOC(Irr(6)%mat, (1,1,24))
# # ]
267 [ # # # # ]: 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
268 [ # # # # ]: 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
269 [ # # # # ]: 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
270 [ # # # # ]: 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
271 [ # # # # : 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
272 [ # # # # : 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
273 [ # # # # : 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
274 [ # # # # : 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
# # ]
275 [ # # # # : 0 : Irr(6)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
276 [ # # # # : 0 : Irr(6)%mat(:,:,10) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
277 [ # # # # : 0 : Irr(6)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
278 [ # # # # : 0 : Irr(6)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
# # ]
279 [ # # # # ]: 0 : Irr(6)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) )
280 [ # # # # ]: 0 : Irr(6)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) )
281 [ # # # # ]: 0 : Irr(6)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) )
282 [ # # # # ]: 0 : Irr(6)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) )
283 [ # # # # : 0 : Irr(6)%mat(:,:,17) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
284 [ # # # # : 0 : Irr(6)%mat(:,:,18) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
285 [ # # # # : 0 : Irr(6)%mat(:,:,19) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
286 [ # # # # : 0 : Irr(6)%mat(:,:,20) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
# # ]
287 [ # # # # : 0 : Irr(6)%mat(:,:,21) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
288 [ # # # # : 0 : Irr(6)%mat(:,:,22) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
289 [ # # # # : 0 : Irr(6)%mat(:,:,23) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
290 [ # # # # : 0 : Irr(6)%mat(:,:,24) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
# # ]
291 : :
292 : 0 : Irr(7)%name = "Tu"
293 : 0 : Irr(7)%dim = 3
294 : 0 : Irr(7)%nsym = 24
295 [ # # # # : 0 : ABI_MALLOC(Irr(7)%mat, (3,3,24))
# # ]
296 [ # # # # ]: 0 : Irr(7)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
297 [ # # # # ]: 0 : Irr(7)%mat(:,:,2) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
298 [ # # # # ]: 0 : Irr(7)%mat(:,:,3) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
299 [ # # # # ]: 0 : Irr(7)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
300 [ # # # # ]: 0 : Irr(7)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
301 [ # # # # ]: 0 : Irr(7)%mat(:,:,6) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
302 [ # # # # ]: 0 : Irr(7)%mat(:,:,7) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
303 [ # # # # ]: 0 : Irr(7)%mat(:,:,8) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
304 [ # # # # ]: 0 : Irr(7)%mat(:,:,9) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
305 [ # # # # ]: 0 : Irr(7)%mat(:,:,10) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
306 [ # # # # ]: 0 : Irr(7)%mat(:,:,11) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
307 [ # # # # ]: 0 : Irr(7)%mat(:,:,12) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
308 [ # # # # ]: 0 : Irr(7)%mat(:,:,13) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
309 [ # # # # ]: 0 : Irr(7)%mat(:,:,14) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
310 [ # # # # ]: 0 : Irr(7)%mat(:,:,15) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
311 [ # # # # ]: 0 : Irr(7)%mat(:,:,16) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
312 [ # # # # ]: 0 : Irr(7)%mat(:,:,17) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
313 [ # # # # ]: 0 : Irr(7)%mat(:,:,18) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
314 [ # # # # ]: 0 : Irr(7)%mat(:,:,19) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
315 [ # # # # ]: 0 : Irr(7)%mat(:,:,20) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
316 [ # # # # ]: 0 : Irr(7)%mat(:,:,21) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
317 [ # # # # ]: 0 : Irr(7)%mat(:,:,22) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
318 [ # # # # ]: 0 : Irr(7)%mat(:,:,23) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
319 [ # # # # ]: 0 : Irr(7)%mat(:,:,24) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
320 : :
321 : 0 : Irr(8)%name = "Tg"
322 : 0 : Irr(8)%dim = 3
323 : 0 : Irr(8)%nsym = 24
324 [ # # # # : 0 : ABI_MALLOC(Irr(8)%mat, (3,3,24))
# # ]
325 [ # # # # ]: 0 : Irr(8)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
326 [ # # # # ]: 0 : Irr(8)%mat(:,:,2) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
327 [ # # # # ]: 0 : Irr(8)%mat(:,:,3) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
328 [ # # # # ]: 0 : Irr(8)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
329 [ # # # # ]: 0 : Irr(8)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
330 [ # # # # ]: 0 : Irr(8)%mat(:,:,6) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
331 [ # # # # ]: 0 : Irr(8)%mat(:,:,7) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
332 [ # # # # ]: 0 : Irr(8)%mat(:,:,8) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
333 [ # # # # ]: 0 : Irr(8)%mat(:,:,9) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
334 [ # # # # ]: 0 : Irr(8)%mat(:,:,10) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
335 [ # # # # ]: 0 : Irr(8)%mat(:,:,11) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
336 [ # # # # ]: 0 : Irr(8)%mat(:,:,12) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
337 [ # # # # ]: 0 : Irr(8)%mat(:,:,13) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
338 [ # # # # ]: 0 : Irr(8)%mat(:,:,14) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
339 [ # # # # ]: 0 : Irr(8)%mat(:,:,15) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
340 [ # # # # ]: 0 : Irr(8)%mat(:,:,16) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
341 [ # # # # ]: 0 : Irr(8)%mat(:,:,17) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
342 [ # # # # ]: 0 : Irr(8)%mat(:,:,18) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
343 [ # # # # ]: 0 : Irr(8)%mat(:,:,19) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
344 [ # # # # ]: 0 : Irr(8)%mat(:,:,20) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
345 [ # # # # ]: 0 : Irr(8)%mat(:,:,21) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
346 [ # # # # ]: 0 : Irr(8)%mat(:,:,22) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
347 [ # # # # ]: 0 : Irr(8)%mat(:,:,23) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
348 [ # # # # ]: 0 : Irr(8)%mat(:,:,24) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
349 : :
350 : 0 : RETURN
351 : : if (.FALSE.) write(std_out,*) j
352 : : end subroutine ptg_Th
353 : : !!***
354 : :
355 : : end module m_ptg_Th
356 : : !!***
|
