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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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