TABLE OF CONTENTS


ABINIT/ptg_C3 [ Functions ]

[ Top ] [ Functions ]

NAME

 ptg_C3

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  C3 (3)
 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_C3
 42 contains
 43 !!**
 44 
 45 
 46 
 47  subroutine ptg_C3 (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_C3'
 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 = 3
 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 
 75 ! Number of classes and corresponding indeces
 76  nclass = 3
 77  ABI_MALLOC(class_ids, (2,nclass))
 78  class_ids(1,1) = 1
 79  class_ids(2,1) = 1
 80  class_ids(1,2) = 2
 81  class_ids(2,2) = 2
 82  class_ids(1,3) = 3
 83  class_ids(2,3) = 3
 84 
 85 ABI_MALLOC(class_names,(3))
 86  class_names(1) = "1+" 
 87  class_names(2) = "3+" 
 88  class_names(3) = "3+" 
 89 
 90 ! List of irreducible representations.
 91  ABI_DT_MALLOC(Irr, (3))
 92  Irr(1)%name = "A"
 93  Irr(1)%dim = 1
 94  Irr(1)%nsym = 3
 95  ABI_MALLOC(Irr(1)%mat, (1,1,3))
 96  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
 97  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
 98  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
 99 
100  Irr(2)%name = "E1"
101  Irr(2)%dim = 1
102  Irr(2)%nsym = 3
103  ABI_MALLOC(Irr(2)%mat, (1,1,3))
104  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
105  Irr(2)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
106  Irr(2)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
107 
108  Irr(3)%name = "E2"
109  Irr(3)%dim = 1
110  Irr(3)%nsym = 3
111  ABI_MALLOC(Irr(3)%mat, (1,1,3))
112  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
113  Irr(3)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
114  Irr(3)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
115 
116  RETURN
117   if (.FALSE.) write(std_out,*) j
118  end subroutine ptg_C3