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1 : !!****f* ABINIT/ptg_D3
2 : !!
3 : !! NAME
4 : !! ptg_D3
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 D3 (32)
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_D3
36 : contains
37 : !!**
38 :
39 :
40 :
41 0 : subroutine ptg_D3 (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( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
62 0 : sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
63 0 : sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
64 :
65 : ! Number of classes and corresponding indices
66 0 : nclass = 3
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) = 3
72 0 : class_ids(1,3) = 4
73 0 : class_ids(2,3) = 6
74 :
75 0 : ABI_MALLOC(class_names,(3))
76 0 : class_names(1) = "1+"
77 0 : class_names(2) = "3+"
78 0 : class_names(3) = "2+"
79 :
80 : ! List of irreducible representations.
81 0 : ABI_MALLOC(Irr, (3))
82 0 : Irr(1)%name = "A1"
83 0 : Irr(1)%dim = 1
84 0 : Irr(1)%nsym = 6
85 0 : ABI_MALLOC(Irr(1)%mat, (1,1,6))
86 0 : Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
87 0 : Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
88 0 : Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
89 0 : Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
90 0 : Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
91 0 : Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
92 :
93 0 : Irr(2)%name = "A2"
94 0 : Irr(2)%dim = 1
95 0 : Irr(2)%nsym = 6
96 0 : ABI_MALLOC(Irr(2)%mat, (1,1,6))
97 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
98 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
99 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
100 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
101 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
102 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
103 :
104 0 : Irr(3)%name = "E"
105 0 : Irr(3)%dim = 2
106 0 : Irr(3)%nsym = 6
107 0 : ABI_MALLOC(Irr(3)%mat, (2,2,6))
108 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
109 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
110 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
111 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
112 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
113 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
114 :
115 0 : RETURN
116 : if (.FALSE.) write(std_out,*) j
117 : end subroutine ptg_D3
118 : !!***
119 :
120 : end module m_ptg_D3
121 : !!***
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