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ABINIT/ptg_C4v [ Functions ]

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NAME

 ptg_C4v

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  C4v  (4mm)
 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_C4v
 36 contains
 37 !!**
 38 
 39 
 40 
 41  subroutine ptg_C4v (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 = 8
 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( (/0, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 61  sym(:,:,4) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 62  sym(:,:,5) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) )
 63  sym(:,:,6) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
 64  sym(:,:,7) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 65  sym(:,:,8) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 66 
 67 ! Number of classes and corresponding indeces
 68  nclass = 5
 69  ABI_MALLOC(class_ids, (2,nclass))
 70  class_ids(1,1) = 1
 71  class_ids(2,1) = 1
 72  class_ids(1,2) = 2
 73  class_ids(2,2) = 2
 74  class_ids(1,3) = 3
 75  class_ids(2,3) = 4
 76  class_ids(1,4) = 5
 77  class_ids(2,4) = 6
 78  class_ids(1,5) = 7
 79  class_ids(2,5) = 8
 80 
 81 ABI_MALLOC(class_names,(5))
 82  class_names(1) = "1+"
 83  class_names(2) = "2+"
 84  class_names(3) = "4+"
 85  class_names(4) = "-2+"
 86  class_names(5) = "-2+"
 87 
 88 ! List of irreducible representations.
 89  ABI_MALLOC(Irr, (5))
 90  Irr(1)%name = "A1"
 91  Irr(1)%dim = 1
 92  Irr(1)%nsym = 8
 93  ABI_MALLOC(Irr(1)%mat, (1,1,8))
 94  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
 95  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
 96  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
 97  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
 98  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
 99  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
100  Irr(1)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
101  Irr(1)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
102 
103  Irr(2)%name = "A2"
104  Irr(2)%dim = 1
105  Irr(2)%nsym = 8
106  ABI_MALLOC(Irr(2)%mat, (1,1,8))
107  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
108  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
109  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
110  Irr(2)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
111  Irr(2)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
112  Irr(2)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
113  Irr(2)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
114  Irr(2)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
115 
116  Irr(3)%name = "B1"
117  Irr(3)%dim = 1
118  Irr(3)%nsym = 8
119  ABI_MALLOC(Irr(3)%mat, (1,1,8))
120  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
121  Irr(3)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
122  Irr(3)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
123  Irr(3)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
124  Irr(3)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
125  Irr(3)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
126  Irr(3)%mat(:,:,7) =  RESHAPE( (/-1.0/), (/1, 1/) )
127  Irr(3)%mat(:,:,8) =  RESHAPE( (/-1.0/), (/1, 1/) )
128 
129  Irr(4)%name = "B2"
130  Irr(4)%dim = 1
131  Irr(4)%nsym = 8
132  ABI_MALLOC(Irr(4)%mat, (1,1,8))
133  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
134  Irr(4)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
135  Irr(4)%mat(:,:,3) =  RESHAPE( (/-1.0/), (/1, 1/) )
136  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
137  Irr(4)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
138  Irr(4)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
139  Irr(4)%mat(:,:,7) =  RESHAPE( (/1.0/), (/1, 1/) )
140  Irr(4)%mat(:,:,8) =  RESHAPE( (/1.0/), (/1, 1/) )
141 
142  Irr(5)%name = "E"
143  Irr(5)%dim = 2
144  Irr(5)%nsym = 8
145  ABI_MALLOC(Irr(5)%mat, (2,2,8))
146  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) )
147  Irr(5)%mat(:,:,2) =  RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) )
148  Irr(5)%mat(:,:,3) =  RESHAPE( (/1*j, 0*j, 0*j, -0-1*j/), (/2, 2/) )
149  Irr(5)%mat(:,:,4) =  RESHAPE( (/-0-1*j, 0*j, 0*j, 1*j/), (/2, 2/) )
150  Irr(5)%mat(:,:,5) =  RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) )
151  Irr(5)%mat(:,:,6) =  RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) )
152  Irr(5)%mat(:,:,7) =  RESHAPE( (/0*j, 1*j, -0-1*j, 0*j/), (/2, 2/) )
153  Irr(5)%mat(:,:,8) =  RESHAPE( (/0*j, -0-1*j, 1*j, 0*j/), (/2, 2/) )
154 
155  RETURN
156   if (.FALSE.) write(std_out,*) j
157  end subroutine ptg_C4v