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ABINIT/ptg_D3d [ Functions ]

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NAME

 ptg_D3d

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  D3d  (-3m)
 27 
 28 #if defined HAVE_CONFIG_H
 29 #include "config.h"
 30 #endif
 31 
 32 #include "abi_common.h"
 33 
 34 module m_ptg_D3d
 35 
 36 #ifdef FC_INTEL
 37 !DEC$ NOOPTIMIZE
 38 #endif
 39 
 40 contains
 41 !!**
 42 
 43  subroutine ptg_D3d (nsym,nclass,sym,class_ids,class_names,Irr)
 44  use defs_basis
 45  use m_abicore
 46  use m_defs_ptgroups,  only : irrep_t
 47  implicit none
 48 !Arguments ------------------------------------
 49  integer,intent(out) :: nclass,nsym
 50  !arrays
 51  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 52  character(len=5),allocatable,intent(out) :: class_names(:)
 53  type(irrep_t),allocatable,intent(out) :: Irr(:)
 54  !Local variables-------------------------------
 55  complex(dpc) :: j=(0.0_dp,1.0_dp)
 56  ! ********************************************************************************
 57 ! List of symmetries packed in classes
 58  nsym = 12
 59  ABI_MALLOC(sym, (3,3,nsym))
 60  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 61  sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 62  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 63  sym(:,:,4) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 64  sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 65  sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 66  sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 67  sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 68  sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 69  sym(:,:,10) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 70  sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 71  sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 72 
 73 ! Number of classes and corresponding indeces
 74  nclass = 6
 75  ABI_MALLOC(class_ids, (2,nclass))
 76  class_ids(1,1) = 1
 77  class_ids(2,1) = 1
 78  class_ids(1,2) = 2
 79  class_ids(2,2) = 3
 80  class_ids(1,3) = 4
 81  class_ids(2,3) = 6
 82  class_ids(1,4) = 7
 83  class_ids(2,4) = 7
 84  class_ids(1,5) = 8
 85  class_ids(2,5) = 9
 86  class_ids(1,6) = 10
 87  class_ids(2,6) = 12
 88 
 89 ABI_MALLOC(class_names,(6))
 90  class_names(1) = "1+"
 91  class_names(2) = "3+"
 92  class_names(3) = "2+"
 93  class_names(4) = "-2-"
 94  class_names(5) = "-6-"
 95  class_names(6) = "-2+"
 96 
 97 ! List of irreducible representations.
 98  ABI_MALLOC(Irr, (6))
 99  Irr(1)%name = "A1g"
100  Irr(1)%dim = 1
101  Irr(1)%nsym = 12
102  ABI_MALLOC(Irr(1)%mat, (1,1,12))
103  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
104  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
105  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
106  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
107  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
108  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
109  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
110  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
111  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
112  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
113  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
114  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
115 
116  Irr(2)%name = "A1u"
117  Irr(2)%dim = 1
118  Irr(2)%nsym = 12
119  ABI_MALLOC(Irr(2)%mat, (1,1,12))
120  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
121  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
122  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
123  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
124  Irr(2)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
125  Irr(2)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
127  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
128  Irr(2)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
129  Irr(2)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
130  Irr(2)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
131  Irr(2)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
132 
133  Irr(3)%name = "A2g"
134  Irr(3)%dim = 1
135  Irr(3)%nsym = 12
136  ABI_MALLOC(Irr(3)%mat, (1,1,12))
137  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
138  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
139  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
140  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
141  Irr(3)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
142  Irr(3)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
143  Irr(3)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
144  Irr(3)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
145  Irr(3)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
146  Irr(3)%mat(:,:,10) =  RESHAPE( (/-1.0/), (/1, 1/) )
147  Irr(3)%mat(:,:,11) =  RESHAPE( (/-1.0/), (/1, 1/) )
148  Irr(3)%mat(:,:,12) =  RESHAPE( (/-1.0/), (/1, 1/) )
149 
150  Irr(4)%name = "A2u"
151  Irr(4)%dim = 1
152  Irr(4)%nsym = 12
153  ABI_MALLOC(Irr(4)%mat, (1,1,12))
154  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
155  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
156  Irr(4)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
157  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
158  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
159  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
160  Irr(4)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
161  Irr(4)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
162  Irr(4)%mat(:,:,9) =  RESHAPE( (/-1.0/), (/1, 1/) )
163  Irr(4)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
164  Irr(4)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
165  Irr(4)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
166 
167  Irr(5)%name = "Eu"
168  Irr(5)%dim = 2
169  Irr(5)%nsym = 12
170  ABI_MALLOC(Irr(5)%mat, (2,2,12))
171  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
172  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
173  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
174  Irr(5)%mat(:,:,4) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
175  Irr(5)%mat(:,:,5) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
176  Irr(5)%mat(:,:,6) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
177  Irr(5)%mat(:,:,7) =  RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
178  Irr(5)%mat(:,:,8) =  RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) )
179  Irr(5)%mat(:,:,9) =  RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) )
180  Irr(5)%mat(:,:,10) =  RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
181  Irr(5)%mat(:,:,11) =  RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) )
182  Irr(5)%mat(:,:,12) =  RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) )
183 
184  Irr(6)%name = "Eg"
185  Irr(6)%dim = 2
186  Irr(6)%nsym = 12
187  ABI_MALLOC(Irr(6)%mat, (2,2,12))
188  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
189  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
190  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
191  Irr(6)%mat(:,:,4) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
192  Irr(6)%mat(:,:,5) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
193  Irr(6)%mat(:,:,6) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
194  Irr(6)%mat(:,:,7) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
195  Irr(6)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
196  Irr(6)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
197  Irr(6)%mat(:,:,10) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
198  Irr(6)%mat(:,:,11) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
199  Irr(6)%mat(:,:,12) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
200 
201  RETURN
202   if (.FALSE.) write(std_out,*) j
203  end subroutine ptg_D3d