TABLE OF CONTENTS


ABINIT/ptg_D2 [ Functions ]

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NAME

 ptg_D2

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  D2  (222)
 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_D2
 42 contains
 43 !!**
 44 
 45 
 46 
 47 
 48  subroutine ptg_D2 (nsym,nclass,sym,class_ids,class_names,Irr)
 49  use defs_basis
 50  use m_abicore
 51  use m_defs_ptgroups,  only : irrep_t
 52 
 53 !This section has been created automatically by the script Abilint (TD).
 54 !Do not modify the following lines by hand.
 55 #undef ABI_FUNC
 56 #define ABI_FUNC 'ptg_D2'
 57 !End of the abilint section
 58 
 59  implicit none
 60 !Arguments ------------------------------------
 61  integer,intent(out) :: nclass,nsym 
 62  !arrays
 63  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 64  character(len=5),allocatable,intent(out) :: class_names(:)
 65  type(irrep_t),allocatable,intent(out) :: Irr(:)
 66  !Local variables-------------------------------
 67  complex(dpc) :: j=(0.0_dp,1.0_dp) 
 68  ! ********************************************************************************
 69 ! List of symmetries packed in classes
 70  nsym = 4
 71  ABI_MALLOC(sym, (3,3,nsym))
 72  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 73  sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 74  sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 75  sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 76 
 77 ! Number of classes and corresponding indeces
 78  nclass = 4
 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) = 2
 84  class_ids(1,3) = 3
 85  class_ids(2,3) = 3
 86  class_ids(1,4) = 4
 87  class_ids(2,4) = 4
 88 
 89 ABI_MALLOC(class_names,(4))
 90  class_names(1) = "1+" 
 91  class_names(2) = "2+" 
 92  class_names(3) = "2+" 
 93  class_names(4) = "2+" 
 94 
 95 ! List of irreducible representations.
 96  ABI_DT_MALLOC(Irr, (4))
 97  Irr(1)%name = "A"
 98  Irr(1)%dim = 1
 99  Irr(1)%nsym = 4
100  ABI_MALLOC(Irr(1)%mat, (1,1,4))
101  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
102  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
103  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
104  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
105 
106  Irr(2)%name = "B1"
107  Irr(2)%dim = 1
108  Irr(2)%nsym = 4
109  ABI_MALLOC(Irr(2)%mat, (1,1,4))
110  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
111  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
112  Irr(2)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
113  Irr(2)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
114 
115  Irr(3)%name = "B2"
116  Irr(3)%dim = 1
117  Irr(3)%nsym = 4
118  ABI_MALLOC(Irr(3)%mat, (1,1,4))
119  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
120  Irr(3)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
121  Irr(3)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
122  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
123 
124  Irr(4)%name = "B3"
125  Irr(4)%dim = 1
126  Irr(4)%nsym = 4
127  ABI_MALLOC(Irr(4)%mat, (1,1,4))
128  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(4)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
130  Irr(4)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
131  Irr(4)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
132 
133  RETURN
134   if (.FALSE.) write(std_out,*) j
135  end subroutine ptg_D2