TABLE OF CONTENTS
ABINIT/ptg_T [ Functions ]
NAME
ptg_T
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 T (23) 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_T 36 contains 37 !!** 38 39 40 41 subroutine ptg_T (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 = 12 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 sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 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, 0, 0, 1, 1, 0, 0/) ,(/3,3/) ) 63 sym(:,:,6) = RESHAPE( (/0, -1, 0, 0, 0, -1, 1, 0, 0/) ,(/3,3/) ) 64 sym(:,:,7) = RESHAPE( (/0, -1, 0, 0, 0, 1, -1, 0, 0/) ,(/3,3/) ) 65 sym(:,:,8) = RESHAPE( (/0, 1, 0, 0, 0, -1, -1, 0, 0/) ,(/3,3/) ) 66 sym(:,:,9) = RESHAPE( (/0, 0, 1, 1, 0, 0, 0, 1, 0/) ,(/3,3/) ) 67 sym(:,:,10) = RESHAPE( (/0, 0, -1, -1, 0, 0, 0, 1, 0/) ,(/3,3/) ) 68 sym(:,:,11) = RESHAPE( (/0, 0, -1, 1, 0, 0, 0, -1, 0/) ,(/3,3/) ) 69 sym(:,:,12) = RESHAPE( (/0, 0, 1, -1, 0, 0, 0, -1, 0/) ,(/3,3/) ) 70 71 ! Number of classes and corresponding indeces 72 nclass = 4 73 ABI_MALLOC(class_ids, (2,nclass)) 74 class_ids(1,1) = 1 75 class_ids(2,1) = 1 76 class_ids(1,2) = 2 77 class_ids(2,2) = 4 78 class_ids(1,3) = 5 79 class_ids(2,3) = 8 80 class_ids(1,4) = 9 81 class_ids(2,4) = 12 82 83 ABI_MALLOC(class_names,(4)) 84 class_names(1) = "1+" 85 class_names(2) = "2+" 86 class_names(3) = "3+" 87 class_names(4) = "3+" 88 89 ! List of irreducible representations. 90 ABI_MALLOC(Irr, (4)) 91 Irr(1)%name = "A" 92 Irr(1)%dim = 1 93 Irr(1)%nsym = 12 94 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 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 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 102 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 103 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 104 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 105 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 106 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 107 108 Irr(2)%name = "E1" 109 Irr(2)%dim = 1 110 Irr(2)%nsym = 12 111 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 112 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 113 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 114 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 115 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 116 Irr(2)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 117 Irr(2)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 118 Irr(2)%mat(:,:,7) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 119 Irr(2)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 120 Irr(2)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 121 Irr(2)%mat(:,:,10) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 122 Irr(2)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 123 Irr(2)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 124 125 Irr(3)%name = "E2" 126 Irr(3)%dim = 1 127 Irr(3)%nsym = 12 128 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 129 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 130 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 131 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 132 Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 133 Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 134 Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 135 Irr(3)%mat(:,:,7) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 136 Irr(3)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 137 Irr(3)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 138 Irr(3)%mat(:,:,10) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 139 Irr(3)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 140 Irr(3)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 141 142 Irr(4)%name = "T" 143 Irr(4)%dim = 3 144 Irr(4)%nsym = 12 145 ABI_MALLOC(Irr(4)%mat, (3,3,12)) 146 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/) ) 147 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/) ) 148 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/) ) 149 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/) ) 150 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/) ) 151 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/) ) 152 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/) ) 153 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/) ) 154 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/) ) 155 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/) ) 156 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/) ) 157 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/) ) 158 159 RETURN 160 if (.FALSE.) write(std_out,*) j 161 end subroutine ptg_T