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1 : !!****f* ABINIT/ptg_D6
2 : !!
3 : !! NAME
4 : !! ptg_D6
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 D6 (622)
27 :
28 : #if defined HAVE_CONFIG_H
29 : #include "config.h"
30 : #endif
31 :
32 : #include "abi_common.h"
33 :
34 : module m_ptg_D6
35 :
36 : #ifdef FC_INTEL
37 : !DEC$ NOOPTIMIZE
38 : #endif
39 :
40 : contains
41 : !!**
42 :
43 0 : subroutine ptg_D6 (nsym,nclass,sym,class_ids,class_names,Irr)
44 : use defs_basis
45 : use m_abicore
46 : use m_defs_ptgroups, only : irrep_t
47 : implicit none
48 : !Arguments ------------------------------------
49 : integer,intent(out) :: nclass,nsym
50 : !arrays
51 : integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
52 : character(len=5),allocatable,intent(out) :: class_names(:)
53 : type(irrep_t),allocatable,intent(out) :: Irr(:)
54 : !Local variables-------------------------------
55 : complex(dp) :: j=(0.0_dp,1.0_dp)
56 : ! ********************************************************************************
57 : ! List of symmetries packed in classes
58 0 : nsym = 12
59 0 : ABI_MALLOC(sym, (3,3,nsym))
60 0 : sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
61 0 : sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
62 0 : sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
63 0 : sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
64 0 : sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
65 0 : sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
66 0 : sym(:,:,7) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
67 0 : sym(:,:,8) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
68 0 : sym(:,:,9) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
69 0 : sym(:,:,10) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
70 0 : sym(:,:,11) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
71 0 : sym(:,:,12) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
72 :
73 : ! Number of classes and corresponding indices
74 0 : nclass = 6
75 0 : ABI_MALLOC(class_ids, (2,nclass))
76 0 : class_ids(1,1) = 1
77 0 : class_ids(2,1) = 1
78 0 : class_ids(1,2) = 2
79 0 : class_ids(2,2) = 3
80 0 : class_ids(1,3) = 4
81 0 : class_ids(2,3) = 4
82 0 : class_ids(1,4) = 5
83 0 : class_ids(2,4) = 6
84 0 : class_ids(1,5) = 7
85 0 : class_ids(2,5) = 9
86 0 : class_ids(1,6) = 10
87 0 : class_ids(2,6) = 12
88 :
89 0 : ABI_MALLOC(class_names,(6))
90 0 : class_names(1) = "1+"
91 0 : class_names(2) = "3+"
92 0 : class_names(3) = "2+"
93 0 : class_names(4) = "6+"
94 0 : class_names(5) = "2+"
95 0 : class_names(6) = "2+"
96 :
97 : ! List of irreducible representations.
98 0 : ABI_MALLOC(Irr, (6))
99 0 : Irr(1)%name = "A1"
100 0 : Irr(1)%dim = 1
101 0 : Irr(1)%nsym = 12
102 0 : ABI_MALLOC(Irr(1)%mat, (1,1,12))
103 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
104 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
105 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
106 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
107 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
108 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
109 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
110 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
111 0 : Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
112 0 : Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
113 0 : Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
114 0 : Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
115 :
116 0 : Irr(2)%name = "A2"
117 0 : Irr(2)%dim = 1
118 0 : Irr(2)%nsym = 12
119 0 : ABI_MALLOC(Irr(2)%mat, (1,1,12))
120 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
121 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
122 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
123 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
124 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
125 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
126 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
127 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
128 0 : Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
129 0 : Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
130 0 : Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
131 0 : Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
132 :
133 0 : Irr(3)%name = "B1"
134 0 : Irr(3)%dim = 1
135 0 : Irr(3)%nsym = 12
136 0 : ABI_MALLOC(Irr(3)%mat, (1,1,12))
137 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
138 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
139 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
140 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
141 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
142 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
143 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
144 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
145 0 : Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
146 0 : Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
147 0 : Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
148 0 : Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
149 :
150 0 : Irr(4)%name = "B2"
151 0 : Irr(4)%dim = 1
152 0 : Irr(4)%nsym = 12
153 0 : ABI_MALLOC(Irr(4)%mat, (1,1,12))
154 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
155 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
156 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
157 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
158 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
159 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
160 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
161 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
162 0 : Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
163 0 : Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
164 0 : Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
165 0 : Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
166 :
167 0 : Irr(5)%name = "E2"
168 0 : Irr(5)%dim = 2
169 0 : Irr(5)%nsym = 12
170 0 : ABI_MALLOC(Irr(5)%mat, (2,2,12))
171 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
172 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
173 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
174 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
175 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
176 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
177 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
178 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
179 0 : Irr(5)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
180 0 : Irr(5)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
181 0 : Irr(5)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
182 0 : Irr(5)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
183 :
184 0 : Irr(6)%name = "E1"
185 0 : Irr(6)%dim = 2
186 0 : Irr(6)%nsym = 12
187 0 : ABI_MALLOC(Irr(6)%mat, (2,2,12))
188 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
189 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
190 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
191 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
192 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
193 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
194 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
195 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
196 0 : Irr(6)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
197 0 : Irr(6)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
198 0 : Irr(6)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
199 0 : Irr(6)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
200 :
201 0 : RETURN
202 : if (.FALSE.) write(std_out,*) j
203 : end subroutine ptg_D6
204 : !!***
205 :
206 : end module m_ptg_D6
207 : !!***
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