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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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