./43_ptgroups/ptg

ABINIT/ptg_Ci

ABINIT/ptg_Ci [ Functions ]

NAME

 ptg_Ci

FUNCTION

 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  Ci (-1)
33 
34 #if defined HAVE_CONFIG_H
35 #include "config.h"
36 #endif
37 
38 #include "abi_common.h"
39 
40  subroutine ptg_Ci (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_Ci'
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 = 2
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( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) )
66 
67 ! Number of classes and corresponding indeces
68  nclass = 2
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 
75 ABI_MALLOC(class_names,(2))
76  class_names(1) = "1+" 
77  class_names(2) = "-2-" 
78 
79 ! List of irreducible representations.
80  ABI_DT_MALLOC(Irr, (2))
81  Irr(1)%name = "Ag"
82  Irr(1)%dim = 1
83  Irr(1)%nsym = 2
84  ABI_MALLOC(Irr(1)%mat, (1,1,2))
85  Irr(1)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
86  Irr(1)%mat(:,:,2) =  RESHAPE( (/1.0/), (/1, 1/) )
87 
88  Irr(2)%name = "Au"
89  Irr(2)%dim = 1
90  Irr(2)%nsym = 2
91  ABI_MALLOC(Irr(2)%mat, (1,1,2))
92  Irr(2)%mat(:,:,1) =  RESHAPE( (/1.0/), (/1, 1/) )
93  Irr(2)%mat(:,:,2) =  RESHAPE( (/-1.0/), (/1, 1/) )
94 
95  RETURN
96   if (.FALSE.) write(std_out,*) j
97  end subroutine ptg_Ci

TABLE OF CONTENTS

ABINIT/ptg_Ci [ Functions ]