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ABINIT/ptg_C2 [ Functions ]

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NAME

 ptg_C2

FUNCTION

COPYRIGHT

 Copyright (C) 2010-2024 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  C2 (2)
27 
28 #if defined HAVE_CONFIG_H
29 #include "config.h"
30 #endif
31 
32 #include "abi_common.h"
33 
34 module m_ptg_C2
35 contains
36 !!**
37 
38  subroutine ptg_C2 (nsym,nclass,sym,class_ids,class_names,Irr)
39  use defs_basis
40  use m_abicore
41  use m_defs_ptgroups,  only : irrep_t
42  implicit none
43 !Arguments ------------------------------------
44  integer,intent(out) :: nclass,nsym
45  !arrays
46  integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:)
47  character(len=5),allocatable,intent(out) :: class_names(:)
48  type(irrep_t),allocatable,intent(out) :: Irr(:)
49  !Local variables-------------------------------
50  complex(dpc) :: j=(0.0_dp,1.0_dp)
51  ! ********************************************************************************
52 ! List of symmetries packed in classes
53  nsym = 2
54  ABI_MALLOC(sym, (3,3,nsym))
55  sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) )
56  sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) )
57 
58 ! Number of classes and corresponding indices
59  nclass = 2
60  ABI_MALLOC(class_ids, (2,nclass))
61  class_ids(1,1) = 1
62  class_ids(2,1) = 1
63  class_ids(1,2) = 2
64  class_ids(2,2) = 2
65 
66 ABI_MALLOC(class_names,(2))
67  class_names(1) = "1+"
68  class_names(2) = "2+"
69 
70 ! List of irreducible representations.
71  ABI_MALLOC(Irr, (2))
72  Irr(1)%name = "A"
73  Irr(1)%dim = 1
74  Irr(1)%nsym = 2
75  ABI_MALLOC(Irr(1)%mat, (1,1,2))
76  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
77  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
78 
79  Irr(2)%name = "B"
80  Irr(2)%dim = 1
81  Irr(2)%nsym = 2
82  ABI_MALLOC(Irr(2)%mat, (1,1,2))
83  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
84  Irr(2)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
85 
86  RETURN
87   if (.FALSE.) write(std_out,*) j
88  end subroutine ptg_C2