Branch data Line data Source code
1 : : !!****f* ABINIT/ptg_C4h
2 : : !!
3 : : !! NAME
4 : : !! ptg_C4h
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 C4h (4/m)
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_C4h
36 : : contains
37 : : !!**
38 : :
39 : :
40 : :
41 : 0 : subroutine ptg_C4h (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 = 8
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) = 3
76 : 0 : class_ids(1,4) = 4
77 : 0 : class_ids(2,4) = 4
78 : 0 : class_ids(1,5) = 5
79 : 0 : class_ids(2,5) = 5
80 : 0 : class_ids(1,6) = 6
81 : 0 : class_ids(2,6) = 6
82 : 0 : class_ids(1,7) = 7
83 : 0 : class_ids(2,7) = 7
84 : 0 : class_ids(1,8) = 8
85 : 0 : class_ids(2,8) = 8
86 : :
87 [ # # # # : 0 : ABI_MALLOC(class_names,(8))
# # ]
88 : 0 : class_names(1) = "1+"
89 : 0 : class_names(2) = "2+"
90 : 0 : class_names(3) = "4+"
91 : 0 : class_names(4) = "4+"
92 : 0 : class_names(5) = "-2-"
93 : 0 : class_names(6) = "-2+"
94 : 0 : class_names(7) = "-4+"
95 : 0 : class_names(8) = "-4+"
96 : :
97 : : ! List of irreducible representations.
98 [ # # # # : 0 : ABI_MALLOC(Irr, (8))
# # # # #
# # # #
# ]
99 : 0 : Irr(1)%name = "Ag"
100 : 0 : Irr(1)%dim = 1
101 : 0 : Irr(1)%nsym = 8
102 [ # # # # : 0 : ABI_MALLOC(Irr(1)%mat, (1,1,8))
# # ]
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 : :
112 : 0 : Irr(2)%name = "Au"
113 : 0 : Irr(2)%dim = 1
114 : 0 : Irr(2)%nsym = 8
115 [ # # # # : 0 : ABI_MALLOC(Irr(2)%mat, (1,1,8))
# # ]
116 [ # # # # ]: 0 : Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
117 [ # # # # ]: 0 : Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
118 [ # # # # ]: 0 : Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) )
119 [ # # # # ]: 0 : Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) )
120 [ # # # # ]: 0 : Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
121 [ # # # # ]: 0 : Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
122 [ # # # # ]: 0 : Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
123 [ # # # # ]: 0 : Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
124 : :
125 : 0 : Irr(3)%name = "Bg"
126 : 0 : Irr(3)%dim = 1
127 : 0 : Irr(3)%nsym = 8
128 [ # # # # : 0 : ABI_MALLOC(Irr(3)%mat, (1,1,8))
# # ]
129 [ # # # # ]: 0 : Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
130 [ # # # # ]: 0 : Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
131 [ # # # # ]: 0 : Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
132 [ # # # # ]: 0 : Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
133 [ # # # # ]: 0 : Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
134 [ # # # # ]: 0 : Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
135 [ # # # # ]: 0 : Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) )
136 [ # # # # ]: 0 : Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) )
137 : :
138 : 0 : Irr(4)%name = "Bu"
139 : 0 : Irr(4)%dim = 1
140 : 0 : Irr(4)%nsym = 8
141 [ # # # # : 0 : ABI_MALLOC(Irr(4)%mat, (1,1,8))
# # ]
142 [ # # # # ]: 0 : Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
143 [ # # # # ]: 0 : Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) )
144 [ # # # # ]: 0 : Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) )
145 [ # # # # ]: 0 : Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) )
146 [ # # # # ]: 0 : Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
147 [ # # # # ]: 0 : Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
148 [ # # # # ]: 0 : Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) )
149 [ # # # # ]: 0 : Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) )
150 : :
151 : 0 : Irr(5)%name = "Eg1"
152 : 0 : Irr(5)%dim = 1
153 : 0 : Irr(5)%nsym = 8
154 [ # # # # : 0 : ABI_MALLOC(Irr(5)%mat, (1,1,8))
# # ]
155 [ # # # # ]: 0 : Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
156 [ # # # # ]: 0 : Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
157 [ # # # # : 0 : Irr(5)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
158 [ # # # # : 0 : Irr(5)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
159 [ # # # # ]: 0 : Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
160 [ # # # # ]: 0 : Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
161 [ # # # # : 0 : Irr(5)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
162 [ # # # # : 0 : Irr(5)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
163 : :
164 : 0 : Irr(6)%name = "Eu1"
165 : 0 : Irr(6)%dim = 1
166 : 0 : Irr(6)%nsym = 8
167 [ # # # # : 0 : ABI_MALLOC(Irr(6)%mat, (1,1,8))
# # ]
168 [ # # # # ]: 0 : Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
169 [ # # # # ]: 0 : Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
170 [ # # # # : 0 : Irr(6)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
171 [ # # # # : 0 : Irr(6)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
172 [ # # # # ]: 0 : Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
173 [ # # # # ]: 0 : Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
174 [ # # # # : 0 : Irr(6)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
175 [ # # # # : 0 : Irr(6)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
176 : :
177 : 0 : Irr(7)%name = "Eg2"
178 : 0 : Irr(7)%dim = 1
179 : 0 : Irr(7)%nsym = 8
180 [ # # # # : 0 : ABI_MALLOC(Irr(7)%mat, (1,1,8))
# # ]
181 [ # # # # ]: 0 : Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
182 [ # # # # ]: 0 : Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
183 [ # # # # : 0 : Irr(7)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
184 [ # # # # : 0 : Irr(7)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
185 [ # # # # ]: 0 : Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) )
186 [ # # # # ]: 0 : Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) )
187 [ # # # # : 0 : Irr(7)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
188 [ # # # # : 0 : Irr(7)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
189 : :
190 : 0 : Irr(8)%name = "Eu2"
191 : 0 : Irr(8)%dim = 1
192 : 0 : Irr(8)%nsym = 8
193 [ # # # # : 0 : ABI_MALLOC(Irr(8)%mat, (1,1,8))
# # ]
194 [ # # # # ]: 0 : Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) )
195 [ # # # # ]: 0 : Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) )
196 [ # # # # : 0 : Irr(8)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
197 [ # # # # : 0 : Irr(8)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
198 [ # # # # ]: 0 : Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) )
199 [ # # # # ]: 0 : Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) )
200 [ # # # # : 0 : Irr(8)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) )
# # ]
201 [ # # # # : 0 : Irr(8)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) )
# # ]
202 : :
203 : 0 : RETURN
204 : : if (.FALSE.) write(std_out,*) j
205 : : end subroutine ptg_C4h
206 : : !!***
207 : :
208 : : end module m_ptg_C4h
209 : : !!***
|
