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1 : !!****f* ABINIT/ptg_T
2 : !!
3 : !! NAME
4 : !! ptg_T
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 T (23)
27 :
28 : #if defined HAVE_CONFIG_H
29 : #include "config.h"
30 : #endif
31 :
32 : #include "abi_common.h"
33 :
34 :
35 : module m_ptg_T
36 : contains
37 : !!**
38 :
39 :
40 :
41 0 : subroutine ptg_T (nsym,nclass,sym,class_ids,class_names,Irr)
42 : use defs_basis
43 : use m_abicore
44 : use m_defs_ptgroups, only : irrep_t
45 : implicit none
46 : !Arguments ------------------------------------
47 : integer,intent(out) :: nclass,nsym
48 : !arrays
49 : integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
50 : character(len=5),allocatable,intent(out) :: class_names(:)
51 : type(irrep_t),allocatable,intent(out) :: Irr(:)
52 : !Local variables-------------------------------
53 : complex(dp) :: j=(0.0_dp,1.0_dp)
54 : ! ********************************************************************************
55 : ! List of symmetries packed in classes
56 0 : nsym = 12
57 0 : ABI_MALLOC(sym, (3,3,nsym))
58 0 : sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
59 0 : sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
60 0 : sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
61 0 : sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
62 0 : sym(:,:,5) = RESHAPE( (/0, 1, 0, 0, 0, 1, 1, 0, 0/) ,(/3,3/) )
63 0 : sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) )
64 0 : sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) )
65 0 : sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) )
66 0 : sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) )
67 0 : sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) )
68 0 : sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) )
69 0 : sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) )
70 :
71 : ! Number of classes and corresponding indices
72 0 : nclass = 4
73 0 : ABI_MALLOC(class_ids, (2,nclass))
74 0 : class_ids(1,1) = 1
75 0 : class_ids(2,1) = 1
76 0 : class_ids(1,2) = 2
77 0 : class_ids(2,2) = 4
78 0 : class_ids(1,3) = 5
79 0 : class_ids(2,3) = 8
80 0 : class_ids(1,4) = 9
81 0 : class_ids(2,4) = 12
82 :
83 0 : ABI_MALLOC(class_names,(4))
84 0 : class_names(1) = "1+"
85 0 : class_names(2) = "2+"
86 0 : class_names(3) = "3+"
87 0 : class_names(4) = "3+"
88 :
89 : ! List of irreducible representations.
90 0 : ABI_MALLOC(Irr, (4))
91 0 : Irr(1)%name = "A"
92 0 : Irr(1)%dim = 1
93 0 : Irr(1)%nsym = 12
94 0 : ABI_MALLOC(Irr(1)%mat, (1,1,12))
95 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
96 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
97 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
98 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
99 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
100 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
101 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
102 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
103 0 : Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
104 0 : Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
105 0 : Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
106 0 : Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
107 :
108 0 : Irr(2)%name = "E1"
109 0 : Irr(2)%dim = 1
110 0 : Irr(2)%nsym = 12
111 0 : ABI_MALLOC(Irr(2)%mat, (1,1,12))
112 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
113 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
114 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
115 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
116 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
117 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
118 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
119 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
120 0 : Irr(2)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
121 0 : Irr(2)%mat(:,:,10) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
122 0 : Irr(2)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
123 0 : Irr(2)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
124 :
125 0 : Irr(3)%name = "E2"
126 0 : Irr(3)%dim = 1
127 0 : Irr(3)%nsym = 12
128 0 : ABI_MALLOC(Irr(3)%mat, (1,1,12))
129 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
130 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
131 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
132 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
133 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
134 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
135 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
136 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
137 0 : Irr(3)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
138 0 : Irr(3)%mat(:,:,10) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
139 0 : Irr(3)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
140 0 : Irr(3)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
141 :
142 0 : Irr(4)%name = "T"
143 0 : Irr(4)%dim = 3
144 0 : Irr(4)%nsym = 12
145 0 : ABI_MALLOC(Irr(4)%mat, (3,3,12))
146 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
147 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
148 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
149 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
150 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
151 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
152 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
153 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
154 0 : Irr(4)%mat(:,:,9) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
155 0 : Irr(4)%mat(:,:,10) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
156 0 : Irr(4)%mat(:,:,11) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
157 0 : Irr(4)%mat(:,:,12) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
158 :
159 0 : RETURN
160 : if (.FALSE.) write(std_out,*) j
161 : end subroutine ptg_T
162 : !!***
163 :
164 : end module m_ptg_T
165 : !!***
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