TABLE OF CONTENTS
ABINIT/ptg_C6v [ Functions ]
NAME
ptg_C6v
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 C6v (6mm) 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_C6v 36 contains 37 !!** 38 39 40 41 subroutine ptg_C6v (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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 60 sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 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, 1, 1, 0, 0, 0, 1/) ,(/3,3/) ) 63 sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 64 sym(:,:,7) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 65 sym(:,:,8) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) ) 66 sym(:,:,9) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 67 sym(:,:,10) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 68 sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 69 sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 70 71 ! Number of classes and corresponding indeces 72 nclass = 6 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) = 3 78 class_ids(1,3) = 4 79 class_ids(2,3) = 4 80 class_ids(1,4) = 5 81 class_ids(2,4) = 6 82 class_ids(1,5) = 7 83 class_ids(2,5) = 9 84 class_ids(1,6) = 10 85 class_ids(2,6) = 12 86 87 ABI_MALLOC(class_names,(6)) 88 class_names(1) = "1+" 89 class_names(2) = "3+" 90 class_names(3) = "2+" 91 class_names(4) = "6+" 92 class_names(5) = "-2+" 93 class_names(6) = "-2+" 94 95 ! List of irreducible representations. 96 ABI_MALLOC(Irr, (6)) 97 Irr(1)%name = "A1" 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 = "A2" 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( (/1.0/), (/1, 1/) ) 123 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 124 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 125 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 126 Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 127 Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 128 Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 129 Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 130 131 Irr(3)%name = "B1" 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( (/-1.0/), (/1, 1/) ) 140 Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 141 Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 142 Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 143 Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 144 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 145 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 146 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 147 148 Irr(4)%name = "B2" 149 Irr(4)%dim = 1 150 Irr(4)%nsym = 12 151 ABI_MALLOC(Irr(4)%mat, (1,1,12)) 152 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 153 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 154 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 156 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 157 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 158 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 159 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 160 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 161 Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 162 Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 163 Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 164 165 Irr(5)%name = "E2" 166 Irr(5)%dim = 2 167 Irr(5)%nsym = 12 168 ABI_MALLOC(Irr(5)%mat, (2,2,12)) 169 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 170 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 171 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 172 Irr(5)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 173 Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 174 Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 175 Irr(5)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 176 Irr(5)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 177 Irr(5)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 178 Irr(5)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 179 Irr(5)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 180 Irr(5)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 181 182 Irr(6)%name = "E1" 183 Irr(6)%dim = 2 184 Irr(6)%nsym = 12 185 ABI_MALLOC(Irr(6)%mat, (2,2,12)) 186 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 187 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 188 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 189 Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 190 Irr(6)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 191 Irr(6)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 192 Irr(6)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 193 Irr(6)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 194 Irr(6)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 195 Irr(6)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 196 Irr(6)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 197 Irr(6)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 198 199 RETURN 200 if (.FALSE.) write(std_out,*) j 201 end subroutine ptg_C6v