TABLE OF CONTENTS
ABINIT/ptg_T [ Functions ]
NAME
ptg_T
FUNCTION
COPYRIGHT
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 T (23) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 subroutine ptg_T (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_T' 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 = 12 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 sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 67 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 68 sym(:,:,5) = RESHAPE( (/0, 1, 0, 0, 0, 1, 1, 0, 0/) ,(/3,3/) ) 69 sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) ) 70 sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) ) 71 sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) ) 72 sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) ) 73 sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) ) 74 sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) ) 75 sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) ) 76 77 ! Number of classes and corresponding indeces 78 nclass = 4 79 ABI_MALLOC(class_ids, (2,nclass)) 80 class_ids(1,1) = 1 81 class_ids(2,1) = 1 82 class_ids(1,2) = 2 83 class_ids(2,2) = 4 84 class_ids(1,3) = 5 85 class_ids(2,3) = 8 86 class_ids(1,4) = 9 87 class_ids(2,4) = 12 88 89 ABI_MALLOC(class_names,(4)) 90 class_names(1) = "1+" 91 class_names(2) = "2+" 92 class_names(3) = "3+" 93 class_names(4) = "3+" 94 95 ! List of irreducible representations. 96 ABI_DT_MALLOC(Irr, (4)) 97 Irr(1)%name = "A" 98 Irr(1)%dim = 1 99 Irr(1)%nsym = 12 100 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 101 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 102 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 103 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 104 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 105 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 106 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 107 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 108 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 112 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 113 114 Irr(2)%name = "E1" 115 Irr(2)%dim = 1 116 Irr(2)%nsym = 12 117 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 118 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 119 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 120 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(2)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 123 Irr(2)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 124 Irr(2)%mat(:,:,7) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 125 Irr(2)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 126 Irr(2)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 127 Irr(2)%mat(:,:,10) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 128 Irr(2)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 129 Irr(2)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 130 131 Irr(3)%name = "E2" 132 Irr(3)%dim = 1 133 Irr(3)%nsym = 12 134 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 135 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 136 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 138 Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 139 Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 140 Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 141 Irr(3)%mat(:,:,7) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 142 Irr(3)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 143 Irr(3)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 144 Irr(3)%mat(:,:,10) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 145 Irr(3)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 146 Irr(3)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 147 148 Irr(4)%name = "T" 149 Irr(4)%dim = 3 150 Irr(4)%nsym = 12 151 ABI_MALLOC(Irr(4)%mat, (3,3,12)) 152 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) ) 153 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) ) 154 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 1.0/), (/3, 3/) ) 155 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0/), (/3, 3/) ) 156 Irr(4)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0/), (/3, 3/) ) 157 Irr(4)%mat(:,:,6) = RESHAPE( (/0.0, 1.0, 0.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0/), (/3, 3/) ) 158 Irr(4)%mat(:,:,7) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0/), (/3, 3/) ) 159 Irr(4)%mat(:,:,8) = RESHAPE( (/0.0, -1.0, 0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0/), (/3, 3/) ) 160 Irr(4)%mat(:,:,9) = RESHAPE( (/0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) ) 161 Irr(4)%mat(:,:,10) = RESHAPE( (/0.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) ) 162 Irr(4)%mat(:,:,11) = RESHAPE( (/0.0, 0.0, -1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0/), (/3, 3/) ) 163 Irr(4)%mat(:,:,12) = RESHAPE( (/0.0, 0.0, -1.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0/), (/3, 3/) ) 164 165 RETURN 166 if (.FALSE.) write(std_out,*) j 167 end subroutine ptg_T