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1 : : !!****f* ABINIT/ptg_C4v
2 : : !!
3 : : !! NAME
4 : : !! ptg_C4v
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 C4v (4mm)
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_C4v
36 : : contains
37 : : !!**
38 : :
39 : :
40 : :
41 : 0 : subroutine ptg_C4v (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 = 5
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) = 4
76 : 0 : class_ids(1,4) = 5
77 : 0 : class_ids(2,4) = 6
78 : 0 : class_ids(1,5) = 7
79 : 0 : class_ids(2,5) = 8
80 : :
81 [ # # # # : 0 : ABI_MALLOC(class_names,(5))
# # ]
82 : 0 : class_names(1) = "1+"
83 : 0 : class_names(2) = "2+"
84 : 0 : class_names(3) = "4+"
85 : 0 : class_names(4) = "-2+"
86 : 0 : class_names(5) = "-2+"
87 : :
88 : : ! List of irreducible representations.
89 [ # # # # : 0 : ABI_MALLOC(Irr, (5))
# # # # #
# # # #
# ]
90 : 0 : Irr(1)%name = "A1"
91 : 0 : Irr(1)%dim = 1
92 : 0 : Irr(1)%nsym = 8
93 [ # # # # : 0 : ABI_MALLOC(Irr(1)%mat, (1,1,8))
# # ]
94 [ # # # # ]: 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
95 [ # # # # ]: 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
96 [ # # # # ]: 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
97 [ # # # # ]: 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
98 [ # # # # ]: 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
99 [ # # # # ]: 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
100 [ # # # # ]: 0 : Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
101 [ # # # # ]: 0 : Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
102 : :
103 : 0 : Irr(2)%name = "A2"
104 : 0 : Irr(2)%dim = 1
105 : 0 : Irr(2)%nsym = 8
106 [ # # # # : 0 : ABI_MALLOC(Irr(2)%mat, (1,1,8))
# # ]
107 [ # # # # ]: 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
108 [ # # # # ]: 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
109 [ # # # # ]: 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
110 [ # # # # ]: 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
111 [ # # # # ]: 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
112 [ # # # # ]: 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
113 [ # # # # ]: 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
114 [ # # # # ]: 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
115 : :
116 : 0 : Irr(3)%name = "B1"
117 : 0 : Irr(3)%dim = 1
118 : 0 : Irr(3)%nsym = 8
119 [ # # # # : 0 : ABI_MALLOC(Irr(3)%mat, (1,1,8))
# # ]
120 [ # # # # ]: 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
121 [ # # # # ]: 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
122 [ # # # # ]: 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
123 [ # # # # ]: 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
124 [ # # # # ]: 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
125 [ # # # # ]: 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
126 [ # # # # ]: 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
127 [ # # # # ]: 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
128 : :
129 : 0 : Irr(4)%name = "B2"
130 : 0 : Irr(4)%dim = 1
131 : 0 : Irr(4)%nsym = 8
132 [ # # # # : 0 : ABI_MALLOC(Irr(4)%mat, (1,1,8))
# # ]
133 [ # # # # ]: 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
134 [ # # # # ]: 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
135 [ # # # # ]: 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
136 [ # # # # ]: 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
137 [ # # # # ]: 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
138 [ # # # # ]: 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
139 [ # # # # ]: 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
140 [ # # # # ]: 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
141 : :
142 : 0 : Irr(5)%name = "E"
143 : 0 : Irr(5)%dim = 2
144 : 0 : Irr(5)%nsym = 8
145 [ # # # # : 0 : ABI_MALLOC(Irr(5)%mat, (2,2,8))
# # ]
146 [ # # # # ]: 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
147 [ # # # # ]: 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
148 [ # # # # : 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1*j, 0*j, 0*j, -0-1*j/), (/2, 2/) )
# # ]
149 [ # # # # : 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/-0-1*j, 0*j, 0*j, 1*j/), (/2, 2/) )
# # ]
150 [ # # # # ]: 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
151 [ # # # # ]: 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
152 [ # # # # : 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/0*j, 1*j, -0-1*j, 0*j/), (/2, 2/) )
# # ]
153 [ # # # # : 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/0*j, -0-1*j, 1*j, 0*j/), (/2, 2/) )
# # ]
154 : :
155 : 0 : RETURN
156 : : if (.FALSE.) write(std_out,*) j
157 : : end subroutine ptg_C4v
158 : : !!***
159 : :
160 : : end module m_ptg_C4v
161 : : !!***
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