TABLE OF CONTENTS


ABINIT/ptg_T [ Functions ]

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NAME

 ptg_T

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  T (23)
 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_T
 42 contains
 43 !!**
 44 
 45 
 46 
 47  subroutine ptg_T (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_T'
 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( (/-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( (/0, 1, 0, 0, 0, 1, 1, 0, 0/) ,(/3,3/) )
 76  sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) )
 77  sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) )
 78  sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) )
 79  sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) )
 80  sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) )
 81  sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) )
 82  sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) )
 83 
 84 ! Number of classes and corresponding indeces
 85  nclass = 4
 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) = 4
 91  class_ids(1,3) = 5
 92  class_ids(2,3) = 8
 93  class_ids(1,4) = 9
 94  class_ids(2,4) = 12
 95 
 96 ABI_MALLOC(class_names,(4))
 97  class_names(1) = "1+" 
 98  class_names(2) = "2+" 
 99  class_names(3) = "3+" 
100  class_names(4) = "3+" 
101 
102 ! List of irreducible representations.
103  ABI_DT_MALLOC(Irr, (4))
104  Irr(1)%name = "A"
105  Irr(1)%dim = 1
106  Irr(1)%nsym = 12
107  ABI_MALLOC(Irr(1)%mat, (1,1,12))
108  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
109  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
110  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
111  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
112  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
113  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
114  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
115  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
116  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
117  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
118  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
119  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
120 
121  Irr(2)%name = "E1"
122  Irr(2)%dim = 1
123  Irr(2)%nsym = 12
124  ABI_MALLOC(Irr(2)%mat, (1,1,12))
125  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
127  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
128  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(2)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
130  Irr(2)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
131  Irr(2)%mat(:,:,7) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
132  Irr(2)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
133  Irr(2)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
134  Irr(2)%mat(:,:,10) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
135  Irr(2)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
136  Irr(2)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
137 
138  Irr(3)%name = "E2"
139  Irr(3)%dim = 1
140  Irr(3)%nsym = 12
141  ABI_MALLOC(Irr(3)%mat, (1,1,12))
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( (/-0.5-0.86603*j/), (/1, 1/) )
147  Irr(3)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
148  Irr(3)%mat(:,:,7) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
149  Irr(3)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
150  Irr(3)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
151  Irr(3)%mat(:,:,10) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
152  Irr(3)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
153  Irr(3)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
154 
155  Irr(4)%name = "T"
156  Irr(4)%dim = 3
157  Irr(4)%nsym = 12
158  ABI_MALLOC(Irr(4)%mat, (3,3,12))
159  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
160  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
161  Irr(4)%mat(:,:,3) =  RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) )
162  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) )
163  Irr(4)%mat(:,:,5) =  RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
164  Irr(4)%mat(:,:,6) =  RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
165  Irr(4)%mat(:,:,7) =  RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) )
166  Irr(4)%mat(:,:,8) =  RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) )
167  Irr(4)%mat(:,:,9) =  RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
168  Irr(4)%mat(:,:,10) =  RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
169  Irr(4)%mat(:,:,11) =  RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) )
170  Irr(4)%mat(:,:,12) =  RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) )
171 
172  RETURN
173   if (.FALSE.) write(std_out,*) j
174  end subroutine ptg_T