TABLE OF CONTENTS


ABINIT/ptg_C6h [ Functions ]

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NAME

 ptg_C6h

FUNCTION

COPYRIGHT

 Copyright (C) 2010-2018 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

PARENTS

      m_ptgroups

CHILDREN

SOURCE

 27 !********************************************************************************
 28 ! This include file has been automatically generated by the script ptg.py
 29 ! Do not edit! Change the script source instead.
 30 !********************************************************************************
 31 
 32 ! Point group name  C6h (6/m)
 33 
 34 #if defined HAVE_CONFIG_H
 35 #include "config.h"
 36 #endif
 37 
 38 #include "abi_common.h"
 39 
 40  subroutine ptg_C6h (nsym,nclass,sym,class_ids,class_names,Irr)
 41  use defs_basis
 42  use m_profiling_abi
 43  use m_defs_ptgroups,  only : irrep_t
 44 
 45 !This section has been created automatically by the script Abilint (TD).
 46 !Do not modify the following lines by hand.
 47 #undef ABI_FUNC
 48 #define ABI_FUNC 'ptg_C6h'
 49 !End of the abilint section
 50 
 51  implicit none
 52 !Arguments ------------------------------------
 53  integer,intent(out) :: nclass,nsym 
 54  !arrays
 55  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 56  character(len=5),allocatable,intent(out) :: class_names(:)
 57  type(irrep_t),allocatable,intent(out) :: Irr(:)
 58  !Local variables-------------------------------
 59  complex(dpc) :: j=(0.0_dp,1.0_dp) 
 60  ! ********************************************************************************
 61 ! List of symmetries packed in classes
 62  nsym = 12
 63  ABI_MALLOC(sym, (3,3,nsym))
 64  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 65  sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 66  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 67  sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 68  sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
 69  sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 70  sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 71  sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 72  sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 73  sym(:,:,10) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 74  sym(:,:,11) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
 75  sym(:,:,12) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 76 
 77 ! Number of classes and corresponding indeces
 78  nclass = 12
 79  ABI_MALLOC(class_ids, (2,nclass))
 80  class_ids(1,1) = 1
 81  class_ids(2,1) = 1
 82  class_ids(1,2) = 2
 83  class_ids(2,2) = 2
 84  class_ids(1,3) = 3
 85  class_ids(2,3) = 3
 86  class_ids(1,4) = 4
 87  class_ids(2,4) = 4
 88  class_ids(1,5) = 5
 89  class_ids(2,5) = 5
 90  class_ids(1,6) = 6
 91  class_ids(2,6) = 6
 92  class_ids(1,7) = 7
 93  class_ids(2,7) = 7
 94  class_ids(1,8) = 8
 95  class_ids(2,8) = 8
 96  class_ids(1,9) = 9
 97  class_ids(2,9) = 9
 98  class_ids(1,10) = 10
 99  class_ids(2,10) = 10
100  class_ids(1,11) = 11
101  class_ids(2,11) = 11
102  class_ids(1,12) = 12
103  class_ids(2,12) = 12
104 
105 ABI_MALLOC(class_names,(12))
106  class_names(1) = "1+" 
107  class_names(2) = "3+" 
108  class_names(3) = "3+" 
109  class_names(4) = "2+" 
110  class_names(5) = "6+" 
111  class_names(6) = "6+" 
112  class_names(7) = "-2-" 
113  class_names(8) = "-6-" 
114  class_names(9) = "-6-" 
115  class_names(10) = "-2+" 
116  class_names(11) = "-6+" 
117  class_names(12) = "-6+" 
118 
119 ! List of irreducible representations.
120  ABI_DT_MALLOC(Irr, (12))
121  Irr(1)%name = "Ag"
122  Irr(1)%dim = 1
123  Irr(1)%nsym = 12
124  ABI_MALLOC(Irr(1)%mat, (1,1,12))
125  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
127  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
128  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
130  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
131  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
132  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
133  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
134  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
135  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
136  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
137 
138  Irr(2)%name = "Au"
139  Irr(2)%dim = 1
140  Irr(2)%nsym = 12
141  ABI_MALLOC(Irr(2)%mat, (1,1,12))
142  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
143  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
144  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
145  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
146  Irr(2)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
147  Irr(2)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
148  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
149  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
150  Irr(2)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
151  Irr(2)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
152  Irr(2)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
153  Irr(2)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
154 
155  Irr(3)%name = "Bg"
156  Irr(3)%dim = 1
157  Irr(3)%nsym = 12
158  ABI_MALLOC(Irr(3)%mat, (1,1,12))
159  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
160  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
161  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
162  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
163  Irr(3)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
164  Irr(3)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
165  Irr(3)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
166  Irr(3)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
167  Irr(3)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
168  Irr(3)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
169  Irr(3)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
170  Irr(3)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
171 
172  Irr(4)%name = "Bu"
173  Irr(4)%dim = 1
174  Irr(4)%nsym = 12
175  ABI_MALLOC(Irr(4)%mat, (1,1,12))
176  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
177  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
178  Irr(4)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
179  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
180  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
181  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
182  Irr(4)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
183  Irr(4)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
184  Irr(4)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
185  Irr(4)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
186  Irr(4)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
187  Irr(4)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
188 
189  Irr(5)%name = "E2g2"
190  Irr(5)%dim = 1
191  Irr(5)%nsym = 12
192  ABI_MALLOC(Irr(5)%mat, (1,1,12))
193  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
194  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
195  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
196  Irr(5)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
197  Irr(5)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
198  Irr(5)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
199  Irr(5)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
200  Irr(5)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
201  Irr(5)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
202  Irr(5)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
203  Irr(5)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
204  Irr(5)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
205 
206  Irr(6)%name = "E2u2"
207  Irr(6)%dim = 1
208  Irr(6)%nsym = 12
209  ABI_MALLOC(Irr(6)%mat, (1,1,12))
210  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
211  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
212  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
213  Irr(6)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
214  Irr(6)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
215  Irr(6)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
216  Irr(6)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
217  Irr(6)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
218  Irr(6)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
219  Irr(6)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
220  Irr(6)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
221  Irr(6)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
222 
223  Irr(7)%name = "E1g1"
224  Irr(7)%dim = 1
225  Irr(7)%nsym = 12
226  ABI_MALLOC(Irr(7)%mat, (1,1,12))
227  Irr(7)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
228  Irr(7)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
229  Irr(7)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
230  Irr(7)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
231  Irr(7)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
232  Irr(7)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
233  Irr(7)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
234  Irr(7)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
235  Irr(7)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
236  Irr(7)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
237  Irr(7)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
238  Irr(7)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
239 
240  Irr(8)%name = "E1u1"
241  Irr(8)%dim = 1
242  Irr(8)%nsym = 12
243  ABI_MALLOC(Irr(8)%mat, (1,1,12))
244  Irr(8)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
245  Irr(8)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
246  Irr(8)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
247  Irr(8)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
248  Irr(8)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
249  Irr(8)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
250  Irr(8)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
251  Irr(8)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
252  Irr(8)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
253  Irr(8)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
254  Irr(8)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
255  Irr(8)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
256 
257  Irr(9)%name = "E2g1"
258  Irr(9)%dim = 1
259  Irr(9)%nsym = 12
260  ABI_MALLOC(Irr(9)%mat, (1,1,12))
261  Irr(9)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
262  Irr(9)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
263  Irr(9)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
264  Irr(9)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
265  Irr(9)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
266  Irr(9)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
267  Irr(9)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
268  Irr(9)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
269  Irr(9)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
270  Irr(9)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
271  Irr(9)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
272  Irr(9)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
273 
274  Irr(10)%name = "E2u1"
275  Irr(10)%dim = 1
276  Irr(10)%nsym = 12
277  ABI_MALLOC(Irr(10)%mat, (1,1,12))
278  Irr(10)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
279  Irr(10)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
280  Irr(10)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
281  Irr(10)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
282  Irr(10)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
283  Irr(10)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
284  Irr(10)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
285  Irr(10)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
286  Irr(10)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
287  Irr(10)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
288  Irr(10)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
289  Irr(10)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
290 
291  Irr(11)%name = "E1g2"
292  Irr(11)%dim = 1
293  Irr(11)%nsym = 12
294  ABI_MALLOC(Irr(11)%mat, (1,1,12))
295  Irr(11)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
296  Irr(11)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
297  Irr(11)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
298  Irr(11)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
299  Irr(11)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
300  Irr(11)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
301  Irr(11)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
302  Irr(11)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
303  Irr(11)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
304  Irr(11)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
305  Irr(11)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
306  Irr(11)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
307 
308  Irr(12)%name = "E1u2"
309  Irr(12)%dim = 1
310  Irr(12)%nsym = 12
311  ABI_MALLOC(Irr(12)%mat, (1,1,12))
312  Irr(12)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
313  Irr(12)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
314  Irr(12)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
315  Irr(12)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
316  Irr(12)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
317  Irr(12)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
318  Irr(12)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
319  Irr(12)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
320  Irr(12)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
321  Irr(12)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
322  Irr(12)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
323  Irr(12)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
324 
325  RETURN
326   if (.FALSE.) write(std_out,*) j
327  end subroutine ptg_C6h