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1 : : !!****f* ABINIT/ptg_D3d
2 : : !!
3 : : !! NAME
4 : : !! ptg_D3d
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 D3d (-3m)
27 : :
28 : : #if defined HAVE_CONFIG_H
29 : : #include "config.h"
30 : : #endif
31 : :
32 : : #include "abi_common.h"
33 : :
34 : : module m_ptg_D3d
35 : :
36 : : #ifdef FC_INTEL
37 : : !DEC$ NOOPTIMIZE
38 : : #endif
39 : :
40 : : contains
41 : : !!**
42 : :
43 : 0 : subroutine ptg_D3d (nsym,nclass,sym,class_ids,class_names,Irr)
44 : : use defs_basis
45 : : use m_abicore
46 : : use m_defs_ptgroups, only : irrep_t
47 : : implicit none
48 : : !Arguments ------------------------------------
49 : : integer,intent(out) :: nclass,nsym
50 : : !arrays
51 : : integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
52 : : character(len=5),allocatable,intent(out) :: class_names(:)
53 : : type(irrep_t),allocatable,intent(out) :: Irr(:)
54 : : !Local variables-------------------------------
55 : : complex(dp) :: j=(0.0_dp,1.0_dp)
56 : : ! ********************************************************************************
57 : : ! List of symmetries packed in classes
58 : 0 : nsym = 12
59 [ # # # # : 0 : ABI_MALLOC(sym, (3,3,nsym))
# # # # #
# # # #
# ]
60 [ # # # # ]: 0 : sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
61 [ # # # # ]: 0 : sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
62 [ # # # # ]: 0 : sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
63 [ # # # # ]: 0 : sym(:,:,4) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
64 [ # # # # ]: 0 : sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
65 [ # # # # ]: 0 : sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
66 [ # # # # ]: 0 : sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
67 [ # # # # ]: 0 : sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
68 [ # # # # ]: 0 : sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
69 [ # # # # ]: 0 : sym(:,:,10) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
70 [ # # # # ]: 0 : sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
71 [ # # # # ]: 0 : sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
72 : :
73 : : ! Number of classes and corresponding indices
74 : 0 : nclass = 6
75 [ # # # # : 0 : ABI_MALLOC(class_ids, (2,nclass))
# # # # #
# # # #
# ]
76 : 0 : class_ids(1,1) = 1
77 : 0 : class_ids(2,1) = 1
78 : 0 : class_ids(1,2) = 2
79 : 0 : class_ids(2,2) = 3
80 : 0 : class_ids(1,3) = 4
81 : 0 : class_ids(2,3) = 6
82 : 0 : class_ids(1,4) = 7
83 : 0 : class_ids(2,4) = 7
84 : 0 : class_ids(1,5) = 8
85 : 0 : class_ids(2,5) = 9
86 : 0 : class_ids(1,6) = 10
87 : 0 : class_ids(2,6) = 12
88 : :
89 [ # # # # : 0 : ABI_MALLOC(class_names,(6))
# # ]
90 : 0 : class_names(1) = "1+"
91 : 0 : class_names(2) = "3+"
92 : 0 : class_names(3) = "2+"
93 : 0 : class_names(4) = "-2-"
94 : 0 : class_names(5) = "-6-"
95 : 0 : class_names(6) = "-2+"
96 : :
97 : : ! List of irreducible representations.
98 [ # # # # : 0 : ABI_MALLOC(Irr, (6))
# # # # #
# # # #
# ]
99 : 0 : Irr(1)%name = "A1g"
100 : 0 : Irr(1)%dim = 1
101 : 0 : Irr(1)%nsym = 12
102 [ # # # # : 0 : ABI_MALLOC(Irr(1)%mat, (1,1,12))
# # ]
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 [ # # # # ]: 0 : Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
112 [ # # # # ]: 0 : Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
113 [ # # # # ]: 0 : Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
114 [ # # # # ]: 0 : Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
115 : :
116 : 0 : Irr(2)%name = "A1u"
117 : 0 : Irr(2)%dim = 1
118 : 0 : Irr(2)%nsym = 12
119 [ # # # # : 0 : ABI_MALLOC(Irr(2)%mat, (1,1,12))
# # ]
120 [ # # # # ]: 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
121 [ # # # # ]: 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
122 [ # # # # ]: 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
123 [ # # # # ]: 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
124 [ # # # # ]: 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
125 [ # # # # ]: 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
126 [ # # # # ]: 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
127 [ # # # # ]: 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
128 [ # # # # ]: 0 : Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
129 [ # # # # ]: 0 : Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
130 [ # # # # ]: 0 : Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
131 [ # # # # ]: 0 : Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
132 : :
133 : 0 : Irr(3)%name = "A2g"
134 : 0 : Irr(3)%dim = 1
135 : 0 : Irr(3)%nsym = 12
136 [ # # # # : 0 : ABI_MALLOC(Irr(3)%mat, (1,1,12))
# # ]
137 [ # # # # ]: 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
138 [ # # # # ]: 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
139 [ # # # # ]: 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
140 [ # # # # ]: 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
141 [ # # # # ]: 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
142 [ # # # # ]: 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
143 [ # # # # ]: 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
144 [ # # # # ]: 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
145 [ # # # # ]: 0 : Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) )
146 [ # # # # ]: 0 : Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) )
147 [ # # # # ]: 0 : Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) )
148 [ # # # # ]: 0 : Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) )
149 : :
150 : 0 : Irr(4)%name = "A2u"
151 : 0 : Irr(4)%dim = 1
152 : 0 : Irr(4)%nsym = 12
153 [ # # # # : 0 : ABI_MALLOC(Irr(4)%mat, (1,1,12))
# # ]
154 [ # # # # ]: 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
155 [ # # # # ]: 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
156 [ # # # # ]: 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
157 [ # # # # ]: 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
158 [ # # # # ]: 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
159 [ # # # # ]: 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
160 [ # # # # ]: 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
161 [ # # # # ]: 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
162 [ # # # # ]: 0 : Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) )
163 [ # # # # ]: 0 : Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) )
164 [ # # # # ]: 0 : Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) )
165 [ # # # # ]: 0 : Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) )
166 : :
167 : 0 : Irr(5)%name = "Eu"
168 : 0 : Irr(5)%dim = 2
169 : 0 : Irr(5)%nsym = 12
170 [ # # # # : 0 : ABI_MALLOC(Irr(5)%mat, (2,2,12))
# # ]
171 [ # # # # ]: 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
172 [ # # # # : 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
# # ]
173 [ # # # # : 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
# # ]
174 [ # # # # ]: 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
175 [ # # # # : 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
# # ]
176 [ # # # # : 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
# # ]
177 [ # # # # ]: 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
178 [ # # # # : 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
# # ]
179 [ # # # # : 0 : Irr(5)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
# # ]
180 [ # # # # ]: 0 : Irr(5)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
181 [ # # # # : 0 : Irr(5)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
# # ]
182 [ # # # # : 0 : Irr(5)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
# # ]
183 : :
184 : 0 : Irr(6)%name = "Eg"
185 : 0 : Irr(6)%dim = 2
186 : 0 : Irr(6)%nsym = 12
187 [ # # # # : 0 : ABI_MALLOC(Irr(6)%mat, (2,2,12))
# # ]
188 [ # # # # ]: 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
189 [ # # # # : 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
# # ]
190 [ # # # # : 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
# # ]
191 [ # # # # ]: 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
192 [ # # # # : 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
# # ]
193 [ # # # # : 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
# # ]
194 [ # # # # ]: 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
195 [ # # # # : 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
# # ]
196 [ # # # # : 0 : Irr(6)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
# # ]
197 [ # # # # ]: 0 : Irr(6)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
198 [ # # # # : 0 : Irr(6)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
# # ]
199 [ # # # # : 0 : Irr(6)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
# # ]
200 : :
201 : 0 : RETURN
202 : : if (.FALSE.) write(std_out,*) j
203 : : end subroutine ptg_D3d
204 : : !!***
205 : :
206 : : end module m_ptg_D3d
207 : : !!***
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