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ABINIT/ptg_C3h [ Functions ]

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NAME

 ptg_C3h

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  C3h (-6)
 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_C3h
 36 contains
 37 !!**
 38 
 39 
 40 
 41  subroutine ptg_C3h (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 = 6
 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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) )
 60  sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) )
 61  sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
 62  sym(:,:,5) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) )
 63  sym(:,:,6) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) )
 64 
 65 ! Number of classes and corresponding indeces
 66  nclass = 6
 67  ABI_MALLOC(class_ids, (2,nclass))
 68  class_ids(1,1) = 1
 69  class_ids(2,1) = 1
 70  class_ids(1,2) = 2
 71  class_ids(2,2) = 2
 72  class_ids(1,3) = 3
 73  class_ids(2,3) = 3
 74  class_ids(1,4) = 4
 75  class_ids(2,4) = 4
 76  class_ids(1,5) = 5
 77  class_ids(2,5) = 5
 78  class_ids(1,6) = 6
 79  class_ids(2,6) = 6
 80 
 81 ABI_MALLOC(class_names,(6))
 82  class_names(1) = "1+"
 83  class_names(2) = "3+"
 84  class_names(3) = "3+"
 85  class_names(4) = "-2+"
 86  class_names(5) = "-6+"
 87  class_names(6) = "-6+"
 88 
 89 ! List of irreducible representations.
 90  ABI_MALLOC(Irr, (6))
 91  Irr(1)%name = "A'"
 92  Irr(1)%dim = 1
 93  Irr(1)%nsym = 6
 94  ABI_MALLOC(Irr(1)%mat, (1,1,6))
 95  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
 96  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
 97  Irr(1)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
 98  Irr(1)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
 99  Irr(1)%mat(:,:,5) =  RESHAPE( (/1.0/), (/1, 1/) )
100  Irr(1)%mat(:,:,6) =  RESHAPE( (/1.0/), (/1, 1/) )
101 
102  Irr(2)%name = "A''"
103  Irr(2)%dim = 1
104  Irr(2)%nsym = 6
105  ABI_MALLOC(Irr(2)%mat, (1,1,6))
106  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
107  Irr(2)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
108  Irr(2)%mat(:,:,3) =  RESHAPE( (/1.0/), (/1, 1/) )
109  Irr(2)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
110  Irr(2)%mat(:,:,5) =  RESHAPE( (/-1.0/), (/1, 1/) )
111  Irr(2)%mat(:,:,6) =  RESHAPE( (/-1.0/), (/1, 1/) )
112 
113  Irr(3)%name = "E'1"
114  Irr(3)%dim = 1
115  Irr(3)%nsym = 6
116  ABI_MALLOC(Irr(3)%mat, (1,1,6))
117  Irr(3)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
118  Irr(3)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
119  Irr(3)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
120  Irr(3)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
121  Irr(3)%mat(:,:,5) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
122  Irr(3)%mat(:,:,6) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
123 
124  Irr(4)%name = "E''1"
125  Irr(4)%dim = 1
126  Irr(4)%nsym = 6
127  ABI_MALLOC(Irr(4)%mat, (1,1,6))
128  Irr(4)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
129  Irr(4)%mat(:,:,2) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
130  Irr(4)%mat(:,:,3) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
131  Irr(4)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
132  Irr(4)%mat(:,:,5) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
133  Irr(4)%mat(:,:,6) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
134 
135  Irr(5)%name = "E'2"
136  Irr(5)%dim = 1
137  Irr(5)%nsym = 6
138  ABI_MALLOC(Irr(5)%mat, (1,1,6))
139  Irr(5)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
140  Irr(5)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
141  Irr(5)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
142  Irr(5)%mat(:,:,4) =  RESHAPE( (/1.0/), (/1, 1/) )
143  Irr(5)%mat(:,:,5) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
144  Irr(5)%mat(:,:,6) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
145 
146  Irr(6)%name = "E''2"
147  Irr(6)%dim = 1
148  Irr(6)%nsym = 6
149  ABI_MALLOC(Irr(6)%mat, (1,1,6))
150  Irr(6)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
151  Irr(6)%mat(:,:,2) =  RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) )
152  Irr(6)%mat(:,:,3) =  RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) )
153  Irr(6)%mat(:,:,4) =  RESHAPE( (/-1.0/), (/1, 1/) )
154  Irr(6)%mat(:,:,5) =  RESHAPE( (/0.5+0.86603*j/), (/1, 1/) )
155  Irr(6)%mat(:,:,6) =  RESHAPE( (/0.5-0.86603*j/), (/1, 1/) )
156 
157  RETURN
158   if (.FALSE.) write(std_out,*) j
159  end subroutine ptg_C3h