Line data Source code
1 : !!****f* ABINIT/ptg_C3i
2 : !!
3 : !! NAME
4 : !! ptg_C3i
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 C3i (-3)
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_C3i
36 : contains
37 : !!**
38 :
39 :
40 :
41 0 : subroutine ptg_C3i (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 = 6
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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
60 0 : sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 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, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
63 0 : sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
64 :
65 : ! Number of classes and corresponding indices
66 0 : nclass = 6
67 0 : ABI_MALLOC(class_ids, (2,nclass))
68 0 : class_ids(1,1) = 1
69 0 : class_ids(2,1) = 1
70 0 : class_ids(1,2) = 2
71 0 : class_ids(2,2) = 2
72 0 : class_ids(1,3) = 3
73 0 : class_ids(2,3) = 3
74 0 : class_ids(1,4) = 4
75 0 : class_ids(2,4) = 4
76 0 : class_ids(1,5) = 5
77 0 : class_ids(2,5) = 5
78 0 : class_ids(1,6) = 6
79 0 : class_ids(2,6) = 6
80 :
81 0 : ABI_MALLOC(class_names,(6))
82 0 : class_names(1) = "1+"
83 0 : class_names(2) = "3+"
84 0 : class_names(3) = "3+"
85 0 : class_names(4) = "-2-"
86 0 : class_names(5) = "-6-"
87 0 : class_names(6) = "-6-"
88 :
89 : ! List of irreducible representations.
90 0 : ABI_MALLOC(Irr, (6))
91 0 : Irr(1)%name = "Ag"
92 0 : Irr(1)%dim = 1
93 0 : Irr(1)%nsym = 6
94 0 : ABI_MALLOC(Irr(1)%mat, (1,1,6))
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 :
102 0 : Irr(2)%name = "Au"
103 0 : Irr(2)%dim = 1
104 0 : Irr(2)%nsym = 6
105 0 : ABI_MALLOC(Irr(2)%mat, (1,1,6))
106 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
107 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
108 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
109 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
110 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
111 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
112 :
113 0 : Irr(3)%name = "Eg1"
114 0 : Irr(3)%dim = 1
115 0 : Irr(3)%nsym = 6
116 0 : ABI_MALLOC(Irr(3)%mat, (1,1,6))
117 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
118 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
119 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
120 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
121 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
122 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
123 :
124 0 : Irr(4)%name = "Eu1"
125 0 : Irr(4)%dim = 1
126 0 : Irr(4)%nsym = 6
127 0 : ABI_MALLOC(Irr(4)%mat, (1,1,6))
128 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
129 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
130 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
131 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
132 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
133 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
134 :
135 0 : Irr(5)%name = "Eg2"
136 0 : Irr(5)%dim = 1
137 0 : Irr(5)%nsym = 6
138 0 : ABI_MALLOC(Irr(5)%mat, (1,1,6))
139 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
140 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
141 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
142 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
143 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
144 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
145 :
146 0 : Irr(6)%name = "Eu2"
147 0 : Irr(6)%dim = 1
148 0 : Irr(6)%nsym = 6
149 0 : ABI_MALLOC(Irr(6)%mat, (1,1,6))
150 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
151 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
152 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
153 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
154 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
155 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
156 :
157 0 : RETURN
158 : if (.FALSE.) write(std_out,*) j
159 : end subroutine ptg_C3i
160 : !!***
161 :
162 : end module m_ptg_C3i
163 : !!***
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