TABLE OF CONTENTS


ABINIT/ptg_C3v [ Functions ]

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NAME

 ptg_C3v

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  C3v (3m)
 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_C3v
 42 contains
 43 !!**
 44 
 45 
 46 
 47  subroutine ptg_C3v (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_C3v'
 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 = 6
 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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 73  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 74  sym(:,:,4) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 75  sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) )
 76  sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 77 
 78 ! Number of classes and corresponding indeces
 79  nclass = 3
 80  ABI_MALLOC(class_ids, (2,nclass))
 81  class_ids(1,1) = 1
 82  class_ids(2,1) = 1
 83  class_ids(1,2) = 2
 84  class_ids(2,2) = 3
 85  class_ids(1,3) = 4
 86  class_ids(2,3) = 6
 87 
 88 ABI_MALLOC(class_names,(3))
 89  class_names(1) = "1+" 
 90  class_names(2) = "3+" 
 91  class_names(3) = "-2+" 
 92 
 93 ! List of irreducible representations.
 94  ABI_DT_MALLOC(Irr, (3))
 95  Irr(1)%name = "A1"
 96  Irr(1)%dim = 1
 97  Irr(1)%nsym = 6
 98  ABI_MALLOC(Irr(1)%mat, (1,1,6))
 99  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
100  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
101  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
102  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
103  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
104  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
105 
106  Irr(2)%name = "A2"
107  Irr(2)%dim = 1
108  Irr(2)%nsym = 6
109  ABI_MALLOC(Irr(2)%mat, (1,1,6))
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  Irr(2)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
115  Irr(2)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
116 
117  Irr(3)%name = "E"
118  Irr(3)%dim = 2
119  Irr(3)%nsym = 6
120  ABI_MALLOC(Irr(3)%mat, (2,2,6))
121  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
122  Irr(3)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) )
123  Irr(3)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) )
124  Irr(3)%mat(:,:,4) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
125  Irr(3)%mat(:,:,5) =  RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) )
126  Irr(3)%mat(:,:,6) =  RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) )
127 
128  RETURN
129   if (.FALSE.) write(std_out,*) j
130  end subroutine ptg_C3v