TABLE OF CONTENTS


ABINIT/ptg_C6h [ Functions ]

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NAME

 ptg_C6h

FUNCTION

COPYRIGHT

 Copyright (C) 2010-2022 ABINIT group (MG)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

OUTPUT

SOURCE

 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  C6h (6/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_C6h
 36 contains
 37 !!**
 38 
 39 
 40 
 41  subroutine ptg_C6h (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(dpc) :: j=(0.0_dp,1.0_dp)
 54  ! ********************************************************************************
 55 ! List of symmetries packed in classes
 56  nsym = 12
 57  ABI_MALLOC(sym, (3,3,nsym))
 58  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 59  sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 60  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 61  sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 62  sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
 63  sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 64  sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 65  sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 66  sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 67  sym(:,:,10) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 68  sym(:,:,11) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
 69  sym(:,:,12) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 70 
 71 ! Number of classes and corresponding indeces
 72  nclass = 12
 73  ABI_MALLOC(class_ids, (2,nclass))
 74  class_ids(1,1) = 1
 75  class_ids(2,1) = 1
 76  class_ids(1,2) = 2
 77  class_ids(2,2) = 2
 78  class_ids(1,3) = 3
 79  class_ids(2,3) = 3
 80  class_ids(1,4) = 4
 81  class_ids(2,4) = 4
 82  class_ids(1,5) = 5
 83  class_ids(2,5) = 5
 84  class_ids(1,6) = 6
 85  class_ids(2,6) = 6
 86  class_ids(1,7) = 7
 87  class_ids(2,7) = 7
 88  class_ids(1,8) = 8
 89  class_ids(2,8) = 8
 90  class_ids(1,9) = 9
 91  class_ids(2,9) = 9
 92  class_ids(1,10) = 10
 93  class_ids(2,10) = 10
 94  class_ids(1,11) = 11
 95  class_ids(2,11) = 11
 96  class_ids(1,12) = 12
 97  class_ids(2,12) = 12
 98 
 99 ABI_MALLOC(class_names,(12))
100  class_names(1) = "1+"
101  class_names(2) = "3+"
102  class_names(3) = "3+"
103  class_names(4) = "2+"
104  class_names(5) = "6+"
105  class_names(6) = "6+"
106  class_names(7) = "-2-"
107  class_names(8) = "-6-"
108  class_names(9) = "-6-"
109  class_names(10) = "-2+"
110  class_names(11) = "-6+"
111  class_names(12) = "-6+"
112 
113 ! List of irreducible representations.
114  ABI_MALLOC(Irr, (12))
115  Irr(1)%name = "Ag"
116  Irr(1)%dim = 1
117  Irr(1)%nsym = 12
118  ABI_MALLOC(Irr(1)%mat, (1,1,12))
119  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
120  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
121  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
122  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
123  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
124  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
125  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
127  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
128  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
130  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
131 
132  Irr(2)%name = "Au"
133  Irr(2)%dim = 1
134  Irr(2)%nsym = 12
135  ABI_MALLOC(Irr(2)%mat, (1,1,12))
136  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
137  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
138  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
139  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
140  Irr(2)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
141  Irr(2)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
142  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
143  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
144  Irr(2)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
145  Irr(2)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
146  Irr(2)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
147  Irr(2)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
148 
149  Irr(3)%name = "Bg"
150  Irr(3)%dim = 1
151  Irr(3)%nsym = 12
152  ABI_MALLOC(Irr(3)%mat, (1,1,12))
153  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
154  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
155  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
156  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
157  Irr(3)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
158  Irr(3)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
159  Irr(3)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
160  Irr(3)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
161  Irr(3)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
162  Irr(3)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
163  Irr(3)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
164  Irr(3)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
165 
166  Irr(4)%name = "Bu"
167  Irr(4)%dim = 1
168  Irr(4)%nsym = 12
169  ABI_MALLOC(Irr(4)%mat, (1,1,12))
170  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
171  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
172  Irr(4)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
173  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
174  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
175  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
176  Irr(4)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
177  Irr(4)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
178  Irr(4)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
179  Irr(4)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
180  Irr(4)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
181  Irr(4)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
182 
183  Irr(5)%name = "E2g2"
184  Irr(5)%dim = 1
185  Irr(5)%nsym = 12
186  ABI_MALLOC(Irr(5)%mat, (1,1,12))
187  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
188  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
189  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
190  Irr(5)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
191  Irr(5)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
192  Irr(5)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
193  Irr(5)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
194  Irr(5)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
195  Irr(5)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
196  Irr(5)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
197  Irr(5)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
198  Irr(5)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
199 
200  Irr(6)%name = "E2u2"
201  Irr(6)%dim = 1
202  Irr(6)%nsym = 12
203  ABI_MALLOC(Irr(6)%mat, (1,1,12))
204  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
205  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
206  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
207  Irr(6)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
208  Irr(6)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
209  Irr(6)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
210  Irr(6)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
211  Irr(6)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
212  Irr(6)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
213  Irr(6)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
214  Irr(6)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
215  Irr(6)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
216 
217  Irr(7)%name = "E1g1"
218  Irr(7)%dim = 1
219  Irr(7)%nsym = 12
220  ABI_MALLOC(Irr(7)%mat, (1,1,12))
221  Irr(7)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
222  Irr(7)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
223  Irr(7)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
224  Irr(7)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
225  Irr(7)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
226  Irr(7)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
227  Irr(7)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
228  Irr(7)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
229  Irr(7)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
230  Irr(7)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
231  Irr(7)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
232  Irr(7)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
233 
234  Irr(8)%name = "E1u1"
235  Irr(8)%dim = 1
236  Irr(8)%nsym = 12
237  ABI_MALLOC(Irr(8)%mat, (1,1,12))
238  Irr(8)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
239  Irr(8)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
240  Irr(8)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
241  Irr(8)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
242  Irr(8)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
243  Irr(8)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
244  Irr(8)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
245  Irr(8)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
246  Irr(8)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
247  Irr(8)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
248  Irr(8)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
249  Irr(8)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
250 
251  Irr(9)%name = "E2g1"
252  Irr(9)%dim = 1
253  Irr(9)%nsym = 12
254  ABI_MALLOC(Irr(9)%mat, (1,1,12))
255  Irr(9)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
256  Irr(9)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
257  Irr(9)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
258  Irr(9)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
259  Irr(9)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
260  Irr(9)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
261  Irr(9)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
262  Irr(9)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
263  Irr(9)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
264  Irr(9)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
265  Irr(9)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
266  Irr(9)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
267 
268  Irr(10)%name = "E2u1"
269  Irr(10)%dim = 1
270  Irr(10)%nsym = 12
271  ABI_MALLOC(Irr(10)%mat, (1,1,12))
272  Irr(10)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
273  Irr(10)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
274  Irr(10)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
275  Irr(10)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
276  Irr(10)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
277  Irr(10)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
278  Irr(10)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
279  Irr(10)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
280  Irr(10)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
281  Irr(10)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
282  Irr(10)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
283  Irr(10)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
284 
285  Irr(11)%name = "E1g2"
286  Irr(11)%dim = 1
287  Irr(11)%nsym = 12
288  ABI_MALLOC(Irr(11)%mat, (1,1,12))
289  Irr(11)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
290  Irr(11)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
291  Irr(11)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
292  Irr(11)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
293  Irr(11)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
294  Irr(11)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
295  Irr(11)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
296  Irr(11)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
297  Irr(11)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
298  Irr(11)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
299  Irr(11)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
300  Irr(11)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
301 
302  Irr(12)%name = "E1u2"
303  Irr(12)%dim = 1
304  Irr(12)%nsym = 12
305  ABI_MALLOC(Irr(12)%mat, (1,1,12))
306  Irr(12)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
307  Irr(12)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
308  Irr(12)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
309  Irr(12)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
310  Irr(12)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
311  Irr(12)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
312  Irr(12)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
313  Irr(12)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
314  Irr(12)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
315  Irr(12)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
316  Irr(12)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
317  Irr(12)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
318 
319  RETURN
320   if (.FALSE.) write(std_out,*) j
321  end subroutine ptg_C6h