TABLE OF CONTENTS


ABINIT/ptg_D3d [ Functions ]

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NAME

 ptg_D3d

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  D3d  (-3m)
 33 
 34 #if defined HAVE_CONFIG_H
 35 #include "config.h"
 36 #endif
 37 
 38 #include "abi_common.h"
 39 
 40  subroutine ptg_D3d (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_D3d'
 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( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 68  sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 69  sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 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( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 74  sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 75  sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 76 
 77 ! Number of classes and corresponding indeces
 78  nclass = 6
 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) = 3
 84  class_ids(1,3) = 4
 85  class_ids(2,3) = 6
 86  class_ids(1,4) = 7
 87  class_ids(2,4) = 7
 88  class_ids(1,5) = 8
 89  class_ids(2,5) = 9
 90  class_ids(1,6) = 10
 91  class_ids(2,6) = 12
 92 
 93 ABI_MALLOC(class_names,(6))
 94  class_names(1) = "1+" 
 95  class_names(2) = "3+" 
 96  class_names(3) = "2+" 
 97  class_names(4) = "-2-" 
 98  class_names(5) = "-6-" 
 99  class_names(6) = "-2+" 
100 
101 ! List of irreducible representations.
102  ABI_DT_MALLOC(Irr, (6))
103  Irr(1)%name = "A1g"
104  Irr(1)%dim = 1
105  Irr(1)%nsym = 12
106  ABI_MALLOC(Irr(1)%mat, (1,1,12))
107  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
108  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
109  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
110  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
111  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
112  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
113  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
114  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
115  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
116  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
117  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
118  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
119 
120  Irr(2)%name = "A1u"
121  Irr(2)%dim = 1
122  Irr(2)%nsym = 12
123  ABI_MALLOC(Irr(2)%mat, (1,1,12))
124  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
125  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
127  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
128  Irr(2)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(2)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
130  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
131  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
132  Irr(2)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
133  Irr(2)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
134  Irr(2)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
135  Irr(2)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
136 
137  Irr(3)%name = "A2g"
138  Irr(3)%dim = 1
139  Irr(3)%nsym = 12
140  ABI_MALLOC(Irr(3)%mat, (1,1,12))
141  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
142  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
143  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
144  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
145  Irr(3)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
146  Irr(3)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
147  Irr(3)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
148  Irr(3)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
149  Irr(3)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
150  Irr(3)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
151  Irr(3)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
152  Irr(3)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
153 
154  Irr(4)%name = "A2u"
155  Irr(4)%dim = 1
156  Irr(4)%nsym = 12
157  ABI_MALLOC(Irr(4)%mat, (1,1,12))
158  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
159  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
160  Irr(4)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
161  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
162  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
163  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
164  Irr(4)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
165  Irr(4)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
166  Irr(4)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
167  Irr(4)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
168  Irr(4)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
169  Irr(4)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
170 
171  Irr(5)%name = "Eu"
172  Irr(5)%dim = 2
173  Irr(5)%nsym = 12
174  ABI_MALLOC(Irr(5)%mat, (2,2,12))
175  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
176  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
177  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
178  Irr(5)%mat(:,:,4) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
179  Irr(5)%mat(:,:,5) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
180  Irr(5)%mat(:,:,6) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
181  Irr(5)%mat(:,:,7) =  RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
182  Irr(5)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
183  Irr(5)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
184  Irr(5)%mat(:,:,10) =  RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
185  Irr(5)%mat(:,:,11) =  RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
186  Irr(5)%mat(:,:,12) =  RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
187 
188  Irr(6)%name = "Eg"
189  Irr(6)%dim = 2
190  Irr(6)%nsym = 12
191  ABI_MALLOC(Irr(6)%mat, (2,2,12))
192  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
193  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
194  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
195  Irr(6)%mat(:,:,4) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
196  Irr(6)%mat(:,:,5) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
197  Irr(6)%mat(:,:,6) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
198  Irr(6)%mat(:,:,7) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
199  Irr(6)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
200  Irr(6)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
201  Irr(6)%mat(:,:,10) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
202  Irr(6)%mat(:,:,11) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
203  Irr(6)%mat(:,:,12) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
204 
205  RETURN
206   if (.FALSE.) write(std_out,*) j
207  end subroutine ptg_D3d