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ABINIT/ptg_T [ Functions ]

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NAME

 ptg_T

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  T (23)
 27 
 28 #if defined HAVE_CONFIG_H
 29 #include "config.h"
 30 #endif
 31 
 32 #include "abi_common.h"
 33 
 34 
 35 module m_ptg_T
 36 contains
 37 !!**
 38 
 39 
 40 
 41  subroutine ptg_T (nsym,nclass,sym,class_ids,class_names,Irr)
 42  use defs_basis
 43  use m_abicore
 44  use m_defs_ptgroups,  only : irrep_t
 45  implicit none
 46 !Arguments ------------------------------------
 47  integer,intent(out) :: nclass,nsym
 48  !arrays
 49  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 50  character(len=5),allocatable,intent(out) :: class_names(:)
 51  type(irrep_t),allocatable,intent(out) :: Irr(:)
 52  !Local variables-------------------------------
 53  complex(dpc) :: j=(0.0_dp,1.0_dp)
 54  ! ********************************************************************************
 55 ! List of symmetries packed in classes
 56  nsym = 12
 57  ABI_MALLOC(sym, (3,3,nsym))
 58  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 59  sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 60  sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 61  sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 62  sym(:,:,5) = RESHAPE( (/0, 1, 0, 0, 0, 1, 1, 0, 0/) ,(/3,3/) )
 63  sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) )
 64  sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) )
 65  sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) )
 66  sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) )
 67  sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) )
 68  sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) )
 69  sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) )
 70 
 71 ! Number of classes and corresponding indeces
 72  nclass = 4
 73  ABI_MALLOC(class_ids, (2,nclass))
 74  class_ids(1,1) = 1
 75  class_ids(2,1) = 1
 76  class_ids(1,2) = 2
 77  class_ids(2,2) = 4
 78  class_ids(1,3) = 5
 79  class_ids(2,3) = 8
 80  class_ids(1,4) = 9
 81  class_ids(2,4) = 12
 82 
 83 ABI_MALLOC(class_names,(4))
 84  class_names(1) = "1+"
 85  class_names(2) = "2+"
 86  class_names(3) = "3+"
 87  class_names(4) = "3+"
 88 
 89 ! List of irreducible representations.
 90  ABI_MALLOC(Irr, (4))
 91  Irr(1)%name = "A"
 92  Irr(1)%dim = 1
 93  Irr(1)%nsym = 12
 94  ABI_MALLOC(Irr(1)%mat, (1,1,12))
 95  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
 96  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
 97  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
 98  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
 99  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
100  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
101  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
102  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
103  Irr(1)%mat(:,:,9) =  RESHAPE( (/1.0/), (/1, 1/) )
104  Irr(1)%mat(:,:,10) =  RESHAPE( (/1.0/), (/1, 1/) )
105  Irr(1)%mat(:,:,11) =  RESHAPE( (/1.0/), (/1, 1/) )
106  Irr(1)%mat(:,:,12) =  RESHAPE( (/1.0/), (/1, 1/) )
107 
108  Irr(2)%name = "E1"
109  Irr(2)%dim = 1
110  Irr(2)%nsym = 12
111  ABI_MALLOC(Irr(2)%mat, (1,1,12))
112  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
113  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
114  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
115  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
116  Irr(2)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
117  Irr(2)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
118  Irr(2)%mat(:,:,7) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
119  Irr(2)%mat(:,:,8) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
120  Irr(2)%mat(:,:,9) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
121  Irr(2)%mat(:,:,10) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
122  Irr(2)%mat(:,:,11) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
123  Irr(2)%mat(:,:,12) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
124 
125  Irr(3)%name = "E2"
126  Irr(3)%dim = 1
127  Irr(3)%nsym = 12
128  ABI_MALLOC(Irr(3)%mat, (1,1,12))
129  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
130  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
131  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
132  Irr(3)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
133  Irr(3)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
134  Irr(3)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
135  Irr(3)%mat(:,:,7) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
136  Irr(3)%mat(:,:,8) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
137  Irr(3)%mat(:,:,9) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
138  Irr(3)%mat(:,:,10) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
139  Irr(3)%mat(:,:,11) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
140  Irr(3)%mat(:,:,12) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
141 
142  Irr(4)%name = "T"
143  Irr(4)%dim = 3
144  Irr(4)%nsym = 12
145  ABI_MALLOC(Irr(4)%mat, (3,3,12))
146  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/) )
147  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/) )
148  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/) )
149  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/) )
150  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/) )
151  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/) )
152  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/) )
153  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/) )
154  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/) )
155  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/) )
156  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/) )
157  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/) )
158 
159  RETURN
160   if (.FALSE.) write(std_out,*) j
161  end subroutine ptg_T