TABLE OF CONTENTS
ABINIT/ptg_D6h [ Functions ]
NAME
ptg_D6h
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 D6h (6/mmm) 27 28 #if defined HAVE_CONFIG_H 29 #include "config.h" 30 #endif 31 32 #include "abi_common.h" 33 34 module m_ptg_D6h 35 36 #ifdef FC_INTEL 37 !DEC$ NOOPTIMIZE 38 #endif 39 40 contains 41 !!** 42 43 subroutine ptg_D6h (nsym,nclass,sym,class_ids,class_names,Irr) 44 45 use defs_basis 46 use m_abicore 47 use m_defs_ptgroups, only : irrep_t 48 implicit none 49 !Arguments ------------------------------------ 50 integer,intent(out) :: nclass,nsym 51 !arrays 52 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 53 character(len=5),allocatable,intent(out) :: class_names(:) 54 type(irrep_t),allocatable,intent(out) :: Irr(:) 55 !Local variables------------------------------- 56 complex(dpc) :: j=(0.0_dp,1.0_dp) 57 ! ******************************************************************************** 58 ! List of symmetries packed in classes 59 nsym = 24 60 ABI_MALLOC(sym, (3,3,nsym)) 61 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 62 sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 63 sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 64 sym(:,:,4) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 65 sym(:,:,5) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) ) 66 sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 67 sym(:,:,7) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 68 sym(:,:,8) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 69 sym(:,:,9) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 70 sym(:,:,10) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 71 sym(:,:,11) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 72 sym(:,:,12) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 73 sym(:,:,13) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 74 sym(:,:,14) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 75 sym(:,:,15) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 76 sym(:,:,16) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 77 sym(:,:,17) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 78 sym(:,:,18) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 79 sym(:,:,19) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 80 sym(:,:,20) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, 1/) ,(/3,3/) ) 81 sym(:,:,21) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 82 sym(:,:,22) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 83 sym(:,:,23) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 84 sym(:,:,24) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 85 86 ! Number of classes and corresponding indices 87 nclass = 12 88 ABI_MALLOC(class_ids, (2,nclass)) 89 class_ids(1,1) = 1 90 class_ids(2,1) = 1 91 class_ids(1,2) = 2 92 class_ids(2,2) = 3 93 class_ids(1,3) = 4 94 class_ids(2,3) = 4 95 class_ids(1,4) = 5 96 class_ids(2,4) = 6 97 class_ids(1,5) = 7 98 class_ids(2,5) = 9 99 class_ids(1,6) = 10 100 class_ids(2,6) = 12 101 class_ids(1,7) = 13 102 class_ids(2,7) = 13 103 class_ids(1,8) = 14 104 class_ids(2,8) = 15 105 class_ids(1,9) = 16 106 class_ids(2,9) = 16 107 class_ids(1,10) = 17 108 class_ids(2,10) = 18 109 class_ids(1,11) = 19 110 class_ids(2,11) = 21 111 class_ids(1,12) = 22 112 class_ids(2,12) = 24 113 114 ABI_MALLOC(class_names,(12)) 115 class_names(1) = "1+" 116 class_names(2) = "3+" 117 class_names(3) = "2+" 118 class_names(4) = "6+" 119 class_names(5) = "2+" 120 class_names(6) = "2+" 121 class_names(7) = "-2-" 122 class_names(8) = "-6-" 123 class_names(9) = "-2+" 124 class_names(10) = "-6+" 125 class_names(11) = "-2+" 126 class_names(12) = "-2+" 127 128 ! List of irreducible representations. 129 ABI_MALLOC(Irr, (12)) 130 Irr(1)%name = "A1g" 131 Irr(1)%dim = 1 132 Irr(1)%nsym = 24 133 ABI_MALLOC(Irr(1)%mat, (1,1,24)) 134 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 135 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 136 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 138 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 139 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 141 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 142 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 143 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 144 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 145 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 146 Irr(1)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) ) 147 Irr(1)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) ) 148 Irr(1)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) ) 149 Irr(1)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) ) 150 Irr(1)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) ) 151 Irr(1)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) ) 152 Irr(1)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) ) 153 Irr(1)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) ) 154 Irr(1)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(1)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) ) 156 Irr(1)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) ) 157 Irr(1)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) ) 158 159 Irr(2)%name = "A1u" 160 Irr(2)%dim = 1 161 Irr(2)%nsym = 24 162 ABI_MALLOC(Irr(2)%mat, (1,1,24)) 163 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 164 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 165 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 166 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 167 Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 168 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 169 Irr(2)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 170 Irr(2)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 171 Irr(2)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 172 Irr(2)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 173 Irr(2)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 174 Irr(2)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 175 Irr(2)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) ) 176 Irr(2)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) ) 177 Irr(2)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) ) 178 Irr(2)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) ) 179 Irr(2)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) ) 180 Irr(2)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) ) 181 Irr(2)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) ) 182 Irr(2)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) ) 183 Irr(2)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) ) 184 Irr(2)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) ) 185 Irr(2)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) ) 186 Irr(2)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) ) 187 188 Irr(3)%name = "A2g" 189 Irr(3)%dim = 1 190 Irr(3)%nsym = 24 191 ABI_MALLOC(Irr(3)%mat, (1,1,24)) 192 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 193 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 194 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 195 Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 196 Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 197 Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 198 Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 199 Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 200 Irr(3)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 201 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 202 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 203 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 204 Irr(3)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) ) 205 Irr(3)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) ) 206 Irr(3)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) ) 207 Irr(3)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) ) 208 Irr(3)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) ) 209 Irr(3)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) ) 210 Irr(3)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) ) 211 Irr(3)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) ) 212 Irr(3)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) ) 213 Irr(3)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) ) 214 Irr(3)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) ) 215 Irr(3)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) ) 216 217 Irr(4)%name = "A2u" 218 Irr(4)%dim = 1 219 Irr(4)%nsym = 24 220 ABI_MALLOC(Irr(4)%mat, (1,1,24)) 221 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 222 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 223 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 224 Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 225 Irr(4)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 226 Irr(4)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 227 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 228 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 229 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 230 Irr(4)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 231 Irr(4)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 232 Irr(4)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 233 Irr(4)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) ) 234 Irr(4)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) ) 235 Irr(4)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) ) 236 Irr(4)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) ) 237 Irr(4)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) ) 238 Irr(4)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) ) 239 Irr(4)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) ) 240 Irr(4)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) ) 241 Irr(4)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) ) 242 Irr(4)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) ) 243 Irr(4)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) ) 244 Irr(4)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) ) 245 246 Irr(5)%name = "B1g" 247 Irr(5)%dim = 1 248 Irr(5)%nsym = 24 249 ABI_MALLOC(Irr(5)%mat, (1,1,24)) 250 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 251 Irr(5)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 252 Irr(5)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 253 Irr(5)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 254 Irr(5)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 255 Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 256 Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 257 Irr(5)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 258 Irr(5)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 259 Irr(5)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 260 Irr(5)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 261 Irr(5)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 262 Irr(5)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) ) 263 Irr(5)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) ) 264 Irr(5)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) ) 265 Irr(5)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) ) 266 Irr(5)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) ) 267 Irr(5)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) ) 268 Irr(5)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) ) 269 Irr(5)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) ) 270 Irr(5)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) ) 271 Irr(5)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) ) 272 Irr(5)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) ) 273 Irr(5)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) ) 274 275 Irr(6)%name = "B1u" 276 Irr(6)%dim = 1 277 Irr(6)%nsym = 24 278 ABI_MALLOC(Irr(6)%mat, (1,1,24)) 279 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 280 Irr(6)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 281 Irr(6)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 282 Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 283 Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 284 Irr(6)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 285 Irr(6)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 286 Irr(6)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 287 Irr(6)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 288 Irr(6)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 289 Irr(6)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 290 Irr(6)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 291 Irr(6)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) ) 292 Irr(6)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) ) 293 Irr(6)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) ) 294 Irr(6)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) ) 295 Irr(6)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) ) 296 Irr(6)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) ) 297 Irr(6)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) ) 298 Irr(6)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) ) 299 Irr(6)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) ) 300 Irr(6)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) ) 301 Irr(6)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) ) 302 Irr(6)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) ) 303 304 Irr(7)%name = "B2g" 305 Irr(7)%dim = 1 306 Irr(7)%nsym = 24 307 ABI_MALLOC(Irr(7)%mat, (1,1,24)) 308 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 309 Irr(7)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 310 Irr(7)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 311 Irr(7)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 312 Irr(7)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 313 Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 314 Irr(7)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 315 Irr(7)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 316 Irr(7)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 317 Irr(7)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 318 Irr(7)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 319 Irr(7)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 320 Irr(7)%mat(:,:,13) = RESHAPE( (/1.0/), (/1, 1/) ) 321 Irr(7)%mat(:,:,14) = RESHAPE( (/1.0/), (/1, 1/) ) 322 Irr(7)%mat(:,:,15) = RESHAPE( (/1.0/), (/1, 1/) ) 323 Irr(7)%mat(:,:,16) = RESHAPE( (/-1.0/), (/1, 1/) ) 324 Irr(7)%mat(:,:,17) = RESHAPE( (/-1.0/), (/1, 1/) ) 325 Irr(7)%mat(:,:,18) = RESHAPE( (/-1.0/), (/1, 1/) ) 326 Irr(7)%mat(:,:,19) = RESHAPE( (/-1.0/), (/1, 1/) ) 327 Irr(7)%mat(:,:,20) = RESHAPE( (/-1.0/), (/1, 1/) ) 328 Irr(7)%mat(:,:,21) = RESHAPE( (/-1.0/), (/1, 1/) ) 329 Irr(7)%mat(:,:,22) = RESHAPE( (/1.0/), (/1, 1/) ) 330 Irr(7)%mat(:,:,23) = RESHAPE( (/1.0/), (/1, 1/) ) 331 Irr(7)%mat(:,:,24) = RESHAPE( (/1.0/), (/1, 1/) ) 332 333 Irr(8)%name = "B2u" 334 Irr(8)%dim = 1 335 Irr(8)%nsym = 24 336 ABI_MALLOC(Irr(8)%mat, (1,1,24)) 337 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 338 Irr(8)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 339 Irr(8)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 340 Irr(8)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 341 Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 342 Irr(8)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 343 Irr(8)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 344 Irr(8)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 345 Irr(8)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 346 Irr(8)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 347 Irr(8)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 348 Irr(8)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 349 Irr(8)%mat(:,:,13) = RESHAPE( (/-1.0/), (/1, 1/) ) 350 Irr(8)%mat(:,:,14) = RESHAPE( (/-1.0/), (/1, 1/) ) 351 Irr(8)%mat(:,:,15) = RESHAPE( (/-1.0/), (/1, 1/) ) 352 Irr(8)%mat(:,:,16) = RESHAPE( (/1.0/), (/1, 1/) ) 353 Irr(8)%mat(:,:,17) = RESHAPE( (/1.0/), (/1, 1/) ) 354 Irr(8)%mat(:,:,18) = RESHAPE( (/1.0/), (/1, 1/) ) 355 Irr(8)%mat(:,:,19) = RESHAPE( (/1.0/), (/1, 1/) ) 356 Irr(8)%mat(:,:,20) = RESHAPE( (/1.0/), (/1, 1/) ) 357 Irr(8)%mat(:,:,21) = RESHAPE( (/1.0/), (/1, 1/) ) 358 Irr(8)%mat(:,:,22) = RESHAPE( (/-1.0/), (/1, 1/) ) 359 Irr(8)%mat(:,:,23) = RESHAPE( (/-1.0/), (/1, 1/) ) 360 Irr(8)%mat(:,:,24) = RESHAPE( (/-1.0/), (/1, 1/) ) 361 362 Irr(9)%name = "E2u" 363 Irr(9)%dim = 2 364 Irr(9)%nsym = 24 365 ABI_MALLOC(Irr(9)%mat, (2,2,24)) 366 Irr(9)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 367 Irr(9)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 368 Irr(9)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 369 Irr(9)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 370 Irr(9)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 371 Irr(9)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 372 Irr(9)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 373 Irr(9)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 374 Irr(9)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 375 Irr(9)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 376 Irr(9)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 377 Irr(9)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 378 Irr(9)%mat(:,:,13) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 379 Irr(9)%mat(:,:,14) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 380 Irr(9)%mat(:,:,15) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 381 Irr(9)%mat(:,:,16) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 382 Irr(9)%mat(:,:,17) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 383 Irr(9)%mat(:,:,18) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 384 Irr(9)%mat(:,:,19) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 385 Irr(9)%mat(:,:,20) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 386 Irr(9)%mat(:,:,21) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 387 Irr(9)%mat(:,:,22) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 388 Irr(9)%mat(:,:,23) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 389 Irr(9)%mat(:,:,24) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 390 391 Irr(10)%name = "E2g" 392 Irr(10)%dim = 2 393 Irr(10)%nsym = 24 394 ABI_MALLOC(Irr(10)%mat, (2,2,24)) 395 Irr(10)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 396 Irr(10)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 397 Irr(10)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 398 Irr(10)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 399 Irr(10)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 400 Irr(10)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 401 Irr(10)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 402 Irr(10)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 403 Irr(10)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 404 Irr(10)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 405 Irr(10)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 406 Irr(10)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 407 Irr(10)%mat(:,:,13) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 408 Irr(10)%mat(:,:,14) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 409 Irr(10)%mat(:,:,15) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 410 Irr(10)%mat(:,:,16) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 411 Irr(10)%mat(:,:,17) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 412 Irr(10)%mat(:,:,18) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 413 Irr(10)%mat(:,:,19) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 414 Irr(10)%mat(:,:,20) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 415 Irr(10)%mat(:,:,21) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 416 Irr(10)%mat(:,:,22) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 417 Irr(10)%mat(:,:,23) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 418 Irr(10)%mat(:,:,24) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 419 420 Irr(11)%name = "E1u" 421 Irr(11)%dim = 2 422 Irr(11)%nsym = 24 423 ABI_MALLOC(Irr(11)%mat, (2,2,24)) 424 Irr(11)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 425 Irr(11)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 426 Irr(11)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 427 Irr(11)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 428 Irr(11)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 429 Irr(11)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 430 Irr(11)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 431 Irr(11)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 432 Irr(11)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 433 Irr(11)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 434 Irr(11)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 435 Irr(11)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 436 Irr(11)%mat(:,:,13) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 437 Irr(11)%mat(:,:,14) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 438 Irr(11)%mat(:,:,15) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 439 Irr(11)%mat(:,:,16) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 440 Irr(11)%mat(:,:,17) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 441 Irr(11)%mat(:,:,18) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 442 Irr(11)%mat(:,:,19) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 443 Irr(11)%mat(:,:,20) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 444 Irr(11)%mat(:,:,21) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 445 Irr(11)%mat(:,:,22) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 446 Irr(11)%mat(:,:,23) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 447 Irr(11)%mat(:,:,24) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 448 449 Irr(12)%name = "E1g" 450 Irr(12)%dim = 2 451 Irr(12)%nsym = 24 452 ABI_MALLOC(Irr(12)%mat, (2,2,24)) 453 Irr(12)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 454 Irr(12)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 455 Irr(12)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 456 Irr(12)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 457 Irr(12)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 458 Irr(12)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 459 Irr(12)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 460 Irr(12)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 461 Irr(12)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 462 Irr(12)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 463 Irr(12)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 464 Irr(12)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 465 Irr(12)%mat(:,:,13) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 466 Irr(12)%mat(:,:,14) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 467 Irr(12)%mat(:,:,15) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 468 Irr(12)%mat(:,:,16) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 469 Irr(12)%mat(:,:,17) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 470 Irr(12)%mat(:,:,18) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 471 Irr(12)%mat(:,:,19) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 472 Irr(12)%mat(:,:,20) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 473 Irr(12)%mat(:,:,21) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 474 Irr(12)%mat(:,:,22) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 475 Irr(12)%mat(:,:,23) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 476 Irr(12)%mat(:,:,24) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 477 478 RETURN 479 if (.FALSE.) write(std_out,*) j 480 end subroutine ptg_D6h