Line data Source code
1 : !!****f* ABINIT/ptg_D2h
2 : !!
3 : !! NAME
4 : !! ptg_D2h
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 D2h (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_D2h
35 :
36 : #ifdef FC_INTEL
37 : !DEC$ NOOPTIMIZE
38 : #endif
39 :
40 :
41 : contains
42 : !!**
43 :
44 0 : subroutine ptg_D2h (nsym,nclass,sym,class_ids,class_names,Irr)
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 = 8
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( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
66 0 : sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
67 0 : sym(:,:,7) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
68 0 : sym(:,:,8) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
69 :
70 : ! Number of classes and corresponding indices
71 0 : nclass = 8
72 0 : ABI_MALLOC(class_ids, (2,nclass))
73 0 : class_ids(1,1) = 1
74 0 : class_ids(2,1) = 1
75 0 : class_ids(1,2) = 2
76 0 : class_ids(2,2) = 2
77 0 : class_ids(1,3) = 3
78 0 : class_ids(2,3) = 3
79 0 : class_ids(1,4) = 4
80 0 : class_ids(2,4) = 4
81 0 : class_ids(1,5) = 5
82 0 : class_ids(2,5) = 5
83 0 : class_ids(1,6) = 6
84 0 : class_ids(2,6) = 6
85 0 : class_ids(1,7) = 7
86 0 : class_ids(2,7) = 7
87 0 : class_ids(1,8) = 8
88 0 : class_ids(2,8) = 8
89 :
90 0 : ABI_MALLOC(class_names,(8))
91 0 : class_names(1) = "1+"
92 0 : class_names(2) = "2+"
93 0 : class_names(3) = "2+"
94 0 : class_names(4) = "2+"
95 0 : class_names(5) = "-2-"
96 0 : class_names(6) = "-2+"
97 0 : class_names(7) = "-2+"
98 0 : class_names(8) = "-2+"
99 :
100 : ! List of irreducible representations.
101 0 : ABI_MALLOC(Irr, (8))
102 0 : Irr(1)%name = "Ag"
103 0 : Irr(1)%dim = 1
104 0 : Irr(1)%nsym = 8
105 0 : ABI_MALLOC(Irr(1)%mat, (1,1,8))
106 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
107 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
108 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
109 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
110 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
111 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
112 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
113 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
114 :
115 0 : Irr(2)%name = "Au"
116 0 : Irr(2)%dim = 1
117 0 : Irr(2)%nsym = 8
118 0 : ABI_MALLOC(Irr(2)%mat, (1,1,8))
119 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
120 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
121 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
122 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
123 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
124 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
125 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
126 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
127 :
128 0 : Irr(3)%name = "B1g"
129 0 : Irr(3)%dim = 1
130 0 : Irr(3)%nsym = 8
131 0 : ABI_MALLOC(Irr(3)%mat, (1,1,8))
132 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
133 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
134 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
135 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
136 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
137 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
138 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
139 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
140 :
141 0 : Irr(4)%name = "B1u"
142 0 : Irr(4)%dim = 1
143 0 : Irr(4)%nsym = 8
144 0 : ABI_MALLOC(Irr(4)%mat, (1,1,8))
145 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
146 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
147 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
148 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
149 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
150 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
151 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
152 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
153 :
154 0 : Irr(5)%name = "B2g"
155 0 : Irr(5)%dim = 1
156 0 : Irr(5)%nsym = 8
157 0 : ABI_MALLOC(Irr(5)%mat, (1,1,8))
158 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
159 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
160 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
161 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
162 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
163 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
164 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
165 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
166 :
167 0 : Irr(6)%name = "B2u"
168 0 : Irr(6)%dim = 1
169 0 : Irr(6)%nsym = 8
170 0 : ABI_MALLOC(Irr(6)%mat, (1,1,8))
171 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
172 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
173 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
174 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
175 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
176 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
177 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
178 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
179 :
180 0 : Irr(7)%name = "B3g"
181 0 : Irr(7)%dim = 1
182 0 : Irr(7)%nsym = 8
183 0 : ABI_MALLOC(Irr(7)%mat, (1,1,8))
184 0 : Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
185 0 : Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
186 0 : Irr(7)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
187 0 : Irr(7)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
188 0 : Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
189 0 : Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
190 0 : Irr(7)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
191 0 : Irr(7)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
192 :
193 0 : Irr(8)%name = "B3u"
194 0 : Irr(8)%dim = 1
195 0 : Irr(8)%nsym = 8
196 0 : ABI_MALLOC(Irr(8)%mat, (1,1,8))
197 0 : Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
198 0 : Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
199 0 : Irr(8)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
200 0 : Irr(8)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
201 0 : Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
202 0 : Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
203 0 : Irr(8)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
204 0 : Irr(8)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
205 :
206 0 : RETURN
207 : if (.FALSE.) write(std_out,*) j
208 : end subroutine ptg_D2h
209 : !!***
210 :
211 : end module m_ptg_D2h
212 : !!***
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