TABLE OF CONTENTS


ABINIT/ptg_C3i [ Functions ]

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NAME

 ptg_C3i

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  C3i (-3)
 33 
 34 #if defined HAVE_CONFIG_H
 35 #include "config.h"
 36 #endif
 37 
 38 #include "abi_common.h"
 39 
 40  subroutine ptg_C3i (nsym,nclass,sym,class_ids,class_names,Irr)
 41  use defs_basis
 42  use m_profiling_abi
 43  use m_defs_ptgroups,  only : irrep_t
 44 
 45 !This section has been created automatically by the script Abilint (TD).
 46 !Do not modify the following lines by hand.
 47 #undef ABI_FUNC
 48 #define ABI_FUNC 'ptg_C3i'
 49 !End of the abilint section
 50 
 51  implicit none
 52 !Arguments ------------------------------------
 53  integer,intent(out) :: nclass,nsym 
 54  !arrays
 55  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
 56  character(len=5),allocatable,intent(out) :: class_names(:)
 57  type(irrep_t),allocatable,intent(out) :: Irr(:)
 58  !Local variables-------------------------------
 59  complex(dpc) :: j=(0.0_dp,1.0_dp) 
 60  ! ********************************************************************************
 61 ! List of symmetries packed in classes
 62  nsym = 6
 63  ABI_MALLOC(sym, (3,3,nsym))
 64  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 65  sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 66  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 67  sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
 68  sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) )
 69  sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 70 
 71 ! Number of classes and corresponding indeces
 72  nclass = 6
 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) = 2
 78  class_ids(1,3) = 3
 79  class_ids(2,3) = 3
 80  class_ids(1,4) = 4
 81  class_ids(2,4) = 4
 82  class_ids(1,5) = 5
 83  class_ids(2,5) = 5
 84  class_ids(1,6) = 6
 85  class_ids(2,6) = 6
 86 
 87 ABI_MALLOC(class_names,(6))
 88  class_names(1) = "1+" 
 89  class_names(2) = "3+" 
 90  class_names(3) = "3+" 
 91  class_names(4) = "-2-" 
 92  class_names(5) = "-6-" 
 93  class_names(6) = "-6-" 
 94 
 95 ! List of irreducible representations.
 96  ABI_DT_MALLOC(Irr, (6))
 97  Irr(1)%name = "Ag"
 98  Irr(1)%dim = 1
 99  Irr(1)%nsym = 6
100  ABI_MALLOC(Irr(1)%mat, (1,1,6))
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  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
106  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
107 
108  Irr(2)%name = "Au"
109  Irr(2)%dim = 1
110  Irr(2)%nsym = 6
111  ABI_MALLOC(Irr(2)%mat, (1,1,6))
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( (/-1.0/), (/1, 1/) )
117  Irr(2)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
118 
119  Irr(3)%name = "Eg1"
120  Irr(3)%dim = 1
121  Irr(3)%nsym = 6
122  ABI_MALLOC(Irr(3)%mat, (1,1,6))
123  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
124  Irr(3)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
125  Irr(3)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
126  Irr(3)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
127  Irr(3)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
128  Irr(3)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
129 
130  Irr(4)%name = "Eu1"
131  Irr(4)%dim = 1
132  Irr(4)%nsym = 6
133  ABI_MALLOC(Irr(4)%mat, (1,1,6))
134  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
135  Irr(4)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
136  Irr(4)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
137  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
138  Irr(4)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
139  Irr(4)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
140 
141  Irr(5)%name = "Eg2"
142  Irr(5)%dim = 1
143  Irr(5)%nsym = 6
144  ABI_MALLOC(Irr(5)%mat, (1,1,6))
145  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
146  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
147  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
148  Irr(5)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
149  Irr(5)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
150  Irr(5)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
151 
152  Irr(6)%name = "Eu2"
153  Irr(6)%dim = 1
154  Irr(6)%nsym = 6
155  ABI_MALLOC(Irr(6)%mat, (1,1,6))
156  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
157  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
158  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
159  Irr(6)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
160  Irr(6)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
161  Irr(6)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
162 
163  RETURN
164   if (.FALSE.) write(std_out,*) j
165  end subroutine ptg_C3i