Line data Source code
1 : !!****f* ABINIT/ptg_C4h
2 : !!
3 : !! NAME
4 : !! ptg_C4h
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 C4h (4/m)
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_C4h
36 : contains
37 : !!**
38 :
39 :
40 :
41 0 : subroutine ptg_C4h (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 = 8
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( (/0, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
61 0 : sym(:,:,4) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
62 0 : sym(:,:,5) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
63 0 : sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
64 0 : sym(:,:,7) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
65 0 : sym(:,:,8) = RESHAPE( (/0, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
66 :
67 : ! Number of classes and corresponding indices
68 0 : nclass = 8
69 0 : ABI_MALLOC(class_ids, (2,nclass))
70 0 : class_ids(1,1) = 1
71 0 : class_ids(2,1) = 1
72 0 : class_ids(1,2) = 2
73 0 : class_ids(2,2) = 2
74 0 : class_ids(1,3) = 3
75 0 : class_ids(2,3) = 3
76 0 : class_ids(1,4) = 4
77 0 : class_ids(2,4) = 4
78 0 : class_ids(1,5) = 5
79 0 : class_ids(2,5) = 5
80 0 : class_ids(1,6) = 6
81 0 : class_ids(2,6) = 6
82 0 : class_ids(1,7) = 7
83 0 : class_ids(2,7) = 7
84 0 : class_ids(1,8) = 8
85 0 : class_ids(2,8) = 8
86 :
87 0 : ABI_MALLOC(class_names,(8))
88 0 : class_names(1) = "1+"
89 0 : class_names(2) = "2+"
90 0 : class_names(3) = "4+"
91 0 : class_names(4) = "4+"
92 0 : class_names(5) = "-2-"
93 0 : class_names(6) = "-2+"
94 0 : class_names(7) = "-4+"
95 0 : class_names(8) = "-4+"
96 :
97 : ! List of irreducible representations.
98 0 : ABI_MALLOC(Irr, (8))
99 0 : Irr(1)%name = "Ag"
100 0 : Irr(1)%dim = 1
101 0 : Irr(1)%nsym = 8
102 0 : ABI_MALLOC(Irr(1)%mat, (1,1,8))
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 :
112 0 : Irr(2)%name = "Au"
113 0 : Irr(2)%dim = 1
114 0 : Irr(2)%nsym = 8
115 0 : ABI_MALLOC(Irr(2)%mat, (1,1,8))
116 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
117 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
118 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
119 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
120 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
121 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
122 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
123 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
124 :
125 0 : Irr(3)%name = "Bg"
126 0 : Irr(3)%dim = 1
127 0 : Irr(3)%nsym = 8
128 0 : ABI_MALLOC(Irr(3)%mat, (1,1,8))
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( (/1.0/), (/1, 1/) )
134 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
135 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
136 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
137 :
138 0 : Irr(4)%name = "Bu"
139 0 : Irr(4)%dim = 1
140 0 : Irr(4)%nsym = 8
141 0 : ABI_MALLOC(Irr(4)%mat, (1,1,8))
142 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
143 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
144 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
145 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
146 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
147 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
148 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
149 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
150 :
151 0 : Irr(5)%name = "Eg1"
152 0 : Irr(5)%dim = 1
153 0 : Irr(5)%nsym = 8
154 0 : ABI_MALLOC(Irr(5)%mat, (1,1,8))
155 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
156 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
157 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) )
158 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) )
159 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
160 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
161 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) )
162 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) )
163 :
164 0 : Irr(6)%name = "Eu1"
165 0 : Irr(6)%dim = 1
166 0 : Irr(6)%nsym = 8
167 0 : ABI_MALLOC(Irr(6)%mat, (1,1,8))
168 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
169 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
170 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) )
171 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) )
172 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
173 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
174 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) )
175 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) )
176 :
177 0 : Irr(7)%name = "Eg2"
178 0 : Irr(7)%dim = 1
179 0 : Irr(7)%nsym = 8
180 0 : ABI_MALLOC(Irr(7)%mat, (1,1,8))
181 0 : Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
182 0 : Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
183 0 : Irr(7)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) )
184 0 : Irr(7)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) )
185 0 : Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
186 0 : Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
187 0 : Irr(7)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) )
188 0 : Irr(7)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) )
189 :
190 0 : Irr(8)%name = "Eu2"
191 0 : Irr(8)%dim = 1
192 0 : Irr(8)%nsym = 8
193 0 : ABI_MALLOC(Irr(8)%mat, (1,1,8))
194 0 : Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
195 0 : Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
196 0 : Irr(8)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) )
197 0 : Irr(8)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) )
198 0 : Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
199 0 : Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
200 0 : Irr(8)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) )
201 0 : Irr(8)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) )
202 :
203 0 : RETURN
204 : if (.FALSE.) write(std_out,*) j
205 : end subroutine ptg_C4h
206 : !!***
207 :
208 : end module m_ptg_C4h
209 : !!***
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