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ABINIT/ptg_Cs [ Functions ]

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NAME

 ptg_Cs

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  Cs (m)
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_Cs
36 contains
37 !!**
38 
39 
40 
41  subroutine ptg_Cs (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 = 2
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 
61 ! Number of classes and corresponding indices
62  nclass = 2
63  ABI_MALLOC(class_ids, (2,nclass))
64  class_ids(1,1) = 1
65  class_ids(2,1) = 1
66  class_ids(1,2) = 2
67  class_ids(2,2) = 2
68 
69 ABI_MALLOC(class_names,(2))
70  class_names(1) = "1+"
71  class_names(2) = "-2+"
72 
73 ! List of irreducible representations.
74  ABI_MALLOC(Irr, (2))
75  Irr(1)%name = "A'"
76  Irr(1)%dim = 1
77  Irr(1)%nsym = 2
78  ABI_MALLOC(Irr(1)%mat, (1,1,2))
79  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
80  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
81 
82  Irr(2)%name = "A''"
83  Irr(2)%dim = 1
84  Irr(2)%nsym = 2
85  ABI_MALLOC(Irr(2)%mat, (1,1,2))
86  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
87  Irr(2)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
88 
89  RETURN
90   if (.FALSE.) write(std_out,*) j
91  end subroutine ptg_Cs