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 
 41 module m_ptg_C6h
 42 contains
 43 !!**
 44 
 45 
 46 
 47  subroutine ptg_C6h (nsym,nclass,sym,class_ids,class_names,Irr)
 48  use defs_basis
 49  use m_abicore
 50  use m_defs_ptgroups,  only : irrep_t
 51 
 52 !This section has been created automatically by the script Abilint (TD).
 53 !Do not modify the following lines by hand.
 54 #undef ABI_FUNC
 55 #define ABI_FUNC 'ptg_C6h'
 56 !End of the abilint section
 57 
 58  implicit none
 59 !Arguments ------------------------------------
 60  integer,intent(out) :: nclass,nsym 
 61  !arrays
 62  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 63  character(len=5),allocatable,intent(out) :: class_names(:)
 64  type(irrep_t),allocatable,intent(out) :: Irr(:)
 65  !Local variables-------------------------------
 66  complex(dpc) :: j=(0.0_dp,1.0_dp) 
 67  ! ********************************************************************************
 68 ! List of symmetries packed in classes
 69  nsym = 12
 70  ABI_MALLOC(sym, (3,3,nsym))
 71  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 72  sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 73  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 74  sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 75  sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
 76  sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 77  sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 78  sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 79  sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 80  sym(:,:,10) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 81  sym(:,:,11) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
 82  sym(:,:,12) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 83 
 84 ! Number of classes and corresponding indeces
 85  nclass = 12
 86  ABI_MALLOC(class_ids, (2,nclass))
 87  class_ids(1,1) = 1
 88  class_ids(2,1) = 1
 89  class_ids(1,2) = 2
 90  class_ids(2,2) = 2
 91  class_ids(1,3) = 3
 92  class_ids(2,3) = 3
 93  class_ids(1,4) = 4
 94  class_ids(2,4) = 4
 95  class_ids(1,5) = 5
 96  class_ids(2,5) = 5
 97  class_ids(1,6) = 6
 98  class_ids(2,6) = 6
 99  class_ids(1,7) = 7
100  class_ids(2,7) = 7
101  class_ids(1,8) = 8
102  class_ids(2,8) = 8
103  class_ids(1,9) = 9
104  class_ids(2,9) = 9
105  class_ids(1,10) = 10
106  class_ids(2,10) = 10
107  class_ids(1,11) = 11
108  class_ids(2,11) = 11
109  class_ids(1,12) = 12
110  class_ids(2,12) = 12
111 
112 ABI_MALLOC(class_names,(12))
113  class_names(1) = "1+" 
114  class_names(2) = "3+" 
115  class_names(3) = "3+" 
116  class_names(4) = "2+" 
117  class_names(5) = "6+" 
118  class_names(6) = "6+" 
119  class_names(7) = "-2-" 
120  class_names(8) = "-6-" 
121  class_names(9) = "-6-" 
122  class_names(10) = "-2+" 
123  class_names(11) = "-6+" 
124  class_names(12) = "-6+" 
125 
126 ! List of irreducible representations.
127  ABI_DT_MALLOC(Irr, (12))
128  Irr(1)%name = "Ag"
129  Irr(1)%dim = 1
130  Irr(1)%nsym = 12
131  ABI_MALLOC(Irr(1)%mat, (1,1,12))
132  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
133  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
134  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
135  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
136  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
137  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
138  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
139  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
140  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
141  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
142  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
143  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
144 
145  Irr(2)%name = "Au"
146  Irr(2)%dim = 1
147  Irr(2)%nsym = 12
148  ABI_MALLOC(Irr(2)%mat, (1,1,12))
149  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
150  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
151  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
152  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
153  Irr(2)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
154  Irr(2)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
155  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
156  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
157  Irr(2)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
158  Irr(2)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
159  Irr(2)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
160  Irr(2)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
161 
162  Irr(3)%name = "Bg"
163  Irr(3)%dim = 1
164  Irr(3)%nsym = 12
165  ABI_MALLOC(Irr(3)%mat, (1,1,12))
166  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
167  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
168  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
169  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
170  Irr(3)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
171  Irr(3)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
172  Irr(3)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
173  Irr(3)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
174  Irr(3)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
175  Irr(3)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
176  Irr(3)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
177  Irr(3)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
178 
179  Irr(4)%name = "Bu"
180  Irr(4)%dim = 1
181  Irr(4)%nsym = 12
182  ABI_MALLOC(Irr(4)%mat, (1,1,12))
183  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
184  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
185  Irr(4)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
186  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
187  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
188  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
189  Irr(4)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
190  Irr(4)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
191  Irr(4)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
192  Irr(4)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
193  Irr(4)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
194  Irr(4)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
195 
196  Irr(5)%name = "E2g2"
197  Irr(5)%dim = 1
198  Irr(5)%nsym = 12
199  ABI_MALLOC(Irr(5)%mat, (1,1,12))
200  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
201  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
202  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
203  Irr(5)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
204  Irr(5)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
205  Irr(5)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
206  Irr(5)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
207  Irr(5)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
208  Irr(5)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
209  Irr(5)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
210  Irr(5)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
211  Irr(5)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
212 
213  Irr(6)%name = "E2u2"
214  Irr(6)%dim = 1
215  Irr(6)%nsym = 12
216  ABI_MALLOC(Irr(6)%mat, (1,1,12))
217  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
218  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
219  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
220  Irr(6)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
221  Irr(6)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
222  Irr(6)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
223  Irr(6)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
224  Irr(6)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
225  Irr(6)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
226  Irr(6)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
227  Irr(6)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
228  Irr(6)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
229 
230  Irr(7)%name = "E1g1"
231  Irr(7)%dim = 1
232  Irr(7)%nsym = 12
233  ABI_MALLOC(Irr(7)%mat, (1,1,12))
234  Irr(7)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
235  Irr(7)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
236  Irr(7)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
237  Irr(7)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
238  Irr(7)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
239  Irr(7)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
240  Irr(7)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
241  Irr(7)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
242  Irr(7)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
243  Irr(7)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
244  Irr(7)%mat(:,:,11) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
245  Irr(7)%mat(:,:,12) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
246 
247  Irr(8)%name = "E1u1"
248  Irr(8)%dim = 1
249  Irr(8)%nsym = 12
250  ABI_MALLOC(Irr(8)%mat, (1,1,12))
251  Irr(8)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
252  Irr(8)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
253  Irr(8)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
254  Irr(8)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
255  Irr(8)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
256  Irr(8)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
257  Irr(8)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
258  Irr(8)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
259  Irr(8)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
260  Irr(8)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
261  Irr(8)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
262  Irr(8)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
263 
264  Irr(9)%name = "E2g1"
265  Irr(9)%dim = 1
266  Irr(9)%nsym = 12
267  ABI_MALLOC(Irr(9)%mat, (1,1,12))
268  Irr(9)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
269  Irr(9)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
270  Irr(9)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
271  Irr(9)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
272  Irr(9)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
273  Irr(9)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
274  Irr(9)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
275  Irr(9)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
276  Irr(9)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
277  Irr(9)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
278  Irr(9)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
279  Irr(9)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
280 
281  Irr(10)%name = "E2u1"
282  Irr(10)%dim = 1
283  Irr(10)%nsym = 12
284  ABI_MALLOC(Irr(10)%mat, (1,1,12))
285  Irr(10)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
286  Irr(10)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
287  Irr(10)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
288  Irr(10)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
289  Irr(10)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
290  Irr(10)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
291  Irr(10)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
292  Irr(10)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
293  Irr(10)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
294  Irr(10)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
295  Irr(10)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
296  Irr(10)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
297 
298  Irr(11)%name = "E1g2"
299  Irr(11)%dim = 1
300  Irr(11)%nsym = 12
301  ABI_MALLOC(Irr(11)%mat, (1,1,12))
302  Irr(11)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
303  Irr(11)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
304  Irr(11)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
305  Irr(11)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
306  Irr(11)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
307  Irr(11)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
308  Irr(11)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
309  Irr(11)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
310  Irr(11)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
311  Irr(11)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
312  Irr(11)%mat(:,:,11) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
313  Irr(11)%mat(:,:,12) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
314 
315  Irr(12)%name = "E1u2"
316  Irr(12)%dim = 1
317  Irr(12)%nsym = 12
318  ABI_MALLOC(Irr(12)%mat, (1,1,12))
319  Irr(12)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
320  Irr(12)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
321  Irr(12)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
322  Irr(12)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
323  Irr(12)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
324  Irr(12)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
325  Irr(12)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
326  Irr(12)%mat(:,:,8) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
327  Irr(12)%mat(:,:,9) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
328  Irr(12)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
329  Irr(12)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
330  Irr(12)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
331 
332  RETURN
333   if (.FALSE.) write(std_out,*) j
334  end subroutine ptg_C6h