Branch data Line data Source code
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 : : !!***
|
