TABLE OF CONTENTS


ABINIT/ptg_D2h [ Functions ]

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NAME

 ptg_D2h

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  D2h (mmm)
 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_D2h
 42 contains
 43 !!**
 44 
 45 
 46 
 47  subroutine ptg_D2h (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_D2h'
 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 = 8
 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( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 73  sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 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( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 76  sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 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( (/-1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 79 
 80 ! Number of classes and corresponding indeces
 81  nclass = 8
 82  ABI_MALLOC(class_ids, (2,nclass))
 83  class_ids(1,1) = 1
 84  class_ids(2,1) = 1
 85  class_ids(1,2) = 2
 86  class_ids(2,2) = 2
 87  class_ids(1,3) = 3
 88  class_ids(2,3) = 3
 89  class_ids(1,4) = 4
 90  class_ids(2,4) = 4
 91  class_ids(1,5) = 5
 92  class_ids(2,5) = 5
 93  class_ids(1,6) = 6
 94  class_ids(2,6) = 6
 95  class_ids(1,7) = 7
 96  class_ids(2,7) = 7
 97  class_ids(1,8) = 8
 98  class_ids(2,8) = 8
 99 
100 ABI_MALLOC(class_names,(8))
101  class_names(1) = "1+" 
102  class_names(2) = "2+" 
103  class_names(3) = "2+" 
104  class_names(4) = "2+" 
105  class_names(5) = "-2-" 
106  class_names(6) = "-2+" 
107  class_names(7) = "-2+" 
108  class_names(8) = "-2+" 
109 
110 ! List of irreducible representations.
111  ABI_DT_MALLOC(Irr, (8))
112  Irr(1)%name = "Ag"
113  Irr(1)%dim = 1
114  Irr(1)%nsym = 8
115  ABI_MALLOC(Irr(1)%mat, (1,1,8))
116  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
117  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
118  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
119  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
120  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
121  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
122  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
123  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
124 
125  Irr(2)%name = "Au"
126  Irr(2)%dim = 1
127  Irr(2)%nsym = 8
128  ABI_MALLOC(Irr(2)%mat, (1,1,8))
129  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
130  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
131  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
132  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
133  Irr(2)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
134  Irr(2)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
135  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
136  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
137 
138  Irr(3)%name = "B1g"
139  Irr(3)%dim = 1
140  Irr(3)%nsym = 8
141  ABI_MALLOC(Irr(3)%mat, (1,1,8))
142  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
143  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
144  Irr(3)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
145  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
146  Irr(3)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
147  Irr(3)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
148  Irr(3)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
149  Irr(3)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
150 
151  Irr(4)%name = "B1u"
152  Irr(4)%dim = 1
153  Irr(4)%nsym = 8
154  ABI_MALLOC(Irr(4)%mat, (1,1,8))
155  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
156  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
157  Irr(4)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
158  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
159  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
160  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
161  Irr(4)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
162  Irr(4)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
163 
164  Irr(5)%name = "B2g"
165  Irr(5)%dim = 1
166  Irr(5)%nsym = 8
167  ABI_MALLOC(Irr(5)%mat, (1,1,8))
168  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
169  Irr(5)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
170  Irr(5)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
171  Irr(5)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
172  Irr(5)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
173  Irr(5)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
174  Irr(5)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
175  Irr(5)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
176 
177  Irr(6)%name = "B2u"
178  Irr(6)%dim = 1
179  Irr(6)%nsym = 8
180  ABI_MALLOC(Irr(6)%mat, (1,1,8))
181  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
182  Irr(6)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
183  Irr(6)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
184  Irr(6)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
185  Irr(6)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
186  Irr(6)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
187  Irr(6)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
188  Irr(6)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
189 
190  Irr(7)%name = "B3g"
191  Irr(7)%dim = 1
192  Irr(7)%nsym = 8
193  ABI_MALLOC(Irr(7)%mat, (1,1,8))
194  Irr(7)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
195  Irr(7)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
196  Irr(7)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
197  Irr(7)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
198  Irr(7)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
199  Irr(7)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
200  Irr(7)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
201  Irr(7)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
202 
203  Irr(8)%name = "B3u"
204  Irr(8)%dim = 1
205  Irr(8)%nsym = 8
206  ABI_MALLOC(Irr(8)%mat, (1,1,8))
207  Irr(8)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
208  Irr(8)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
209  Irr(8)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
210  Irr(8)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
211  Irr(8)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
212  Irr(8)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
213  Irr(8)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
214  Irr(8)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
215 
216  RETURN
217   if (.FALSE.) write(std_out,*) j
218  end subroutine ptg_D2h