TABLE OF CONTENTS
ABINIT/ptg_C6h [ Functions ]
NAME
ptg_C6h
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 C6h (6/m) 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_C6h 36 contains 37 !!** 38 39 40 41 subroutine ptg_C6h (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( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 65 sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 66 sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 67 sym(:,:,10) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 68 sym(:,:,11) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 69 sym(:,:,12) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 70 71 ! Number of classes and corresponding indeces 72 nclass = 12 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) = 2 78 class_ids(1,3) = 3 79 class_ids(2,3) = 3 80 class_ids(1,4) = 4 81 class_ids(2,4) = 4 82 class_ids(1,5) = 5 83 class_ids(2,5) = 5 84 class_ids(1,6) = 6 85 class_ids(2,6) = 6 86 class_ids(1,7) = 7 87 class_ids(2,7) = 7 88 class_ids(1,8) = 8 89 class_ids(2,8) = 8 90 class_ids(1,9) = 9 91 class_ids(2,9) = 9 92 class_ids(1,10) = 10 93 class_ids(2,10) = 10 94 class_ids(1,11) = 11 95 class_ids(2,11) = 11 96 class_ids(1,12) = 12 97 class_ids(2,12) = 12 98 99 ABI_MALLOC(class_names,(12)) 100 class_names(1) = "1+" 101 class_names(2) = "3+" 102 class_names(3) = "3+" 103 class_names(4) = "2+" 104 class_names(5) = "6+" 105 class_names(6) = "6+" 106 class_names(7) = "-2-" 107 class_names(8) = "-6-" 108 class_names(9) = "-6-" 109 class_names(10) = "-2+" 110 class_names(11) = "-6+" 111 class_names(12) = "-6+" 112 113 ! List of irreducible representations. 114 ABI_MALLOC(Irr, (12)) 115 Irr(1)%name = "Ag" 116 Irr(1)%dim = 1 117 Irr(1)%nsym = 12 118 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 119 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 120 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 123 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 124 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 125 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 126 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 127 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 128 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 129 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 130 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 131 132 Irr(2)%name = "Au" 133 Irr(2)%dim = 1 134 Irr(2)%nsym = 12 135 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 136 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 138 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 139 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 141 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 142 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 143 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 144 Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 145 Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 146 Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 147 Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 148 149 Irr(3)%name = "Bg" 150 Irr(3)%dim = 1 151 Irr(3)%nsym = 12 152 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 153 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 154 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 156 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 157 Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 158 Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 159 Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 160 Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 161 Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 162 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 163 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 164 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 165 166 Irr(4)%name = "Bu" 167 Irr(4)%dim = 1 168 Irr(4)%nsym = 12 169 ABI_MALLOC(Irr(4)%mat, (1,1,12)) 170 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 171 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 172 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 173 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 174 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 175 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 176 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 177 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 178 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 179 Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 180 Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 181 Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 182 183 Irr(5)%name = "E2g2" 184 Irr(5)%dim = 1 185 Irr(5)%nsym = 12 186 ABI_MALLOC(Irr(5)%mat, (1,1,12)) 187 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 188 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 189 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 190 Irr(5)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 191 Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 192 Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 193 Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 194 Irr(5)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 195 Irr(5)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 196 Irr(5)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 197 Irr(5)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 198 Irr(5)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 199 200 Irr(6)%name = "E2u2" 201 Irr(6)%dim = 1 202 Irr(6)%nsym = 12 203 ABI_MALLOC(Irr(6)%mat, (1,1,12)) 204 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 205 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 206 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 207 Irr(6)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 208 Irr(6)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 209 Irr(6)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 210 Irr(6)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 211 Irr(6)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 212 Irr(6)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 213 Irr(6)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 214 Irr(6)%mat(:,:,11) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 215 Irr(6)%mat(:,:,12) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 216 217 Irr(7)%name = "E1g1" 218 Irr(7)%dim = 1 219 Irr(7)%nsym = 12 220 ABI_MALLOC(Irr(7)%mat, (1,1,12)) 221 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 222 Irr(7)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 223 Irr(7)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 224 Irr(7)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 225 Irr(7)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 226 Irr(7)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 227 Irr(7)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 228 Irr(7)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 229 Irr(7)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 230 Irr(7)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 231 Irr(7)%mat(:,:,11) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 232 Irr(7)%mat(:,:,12) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 233 234 Irr(8)%name = "E1u1" 235 Irr(8)%dim = 1 236 Irr(8)%nsym = 12 237 ABI_MALLOC(Irr(8)%mat, (1,1,12)) 238 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 239 Irr(8)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 240 Irr(8)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 241 Irr(8)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 242 Irr(8)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 243 Irr(8)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 244 Irr(8)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 245 Irr(8)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 246 Irr(8)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 247 Irr(8)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 248 Irr(8)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 249 Irr(8)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 250 251 Irr(9)%name = "E2g1" 252 Irr(9)%dim = 1 253 Irr(9)%nsym = 12 254 ABI_MALLOC(Irr(9)%mat, (1,1,12)) 255 Irr(9)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 256 Irr(9)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 257 Irr(9)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 258 Irr(9)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 259 Irr(9)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 260 Irr(9)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 261 Irr(9)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 262 Irr(9)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 263 Irr(9)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 264 Irr(9)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 265 Irr(9)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 266 Irr(9)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 267 268 Irr(10)%name = "E2u1" 269 Irr(10)%dim = 1 270 Irr(10)%nsym = 12 271 ABI_MALLOC(Irr(10)%mat, (1,1,12)) 272 Irr(10)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 273 Irr(10)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 274 Irr(10)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 275 Irr(10)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 276 Irr(10)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 277 Irr(10)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 278 Irr(10)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 279 Irr(10)%mat(:,:,8) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 280 Irr(10)%mat(:,:,9) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 281 Irr(10)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 282 Irr(10)%mat(:,:,11) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 283 Irr(10)%mat(:,:,12) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 284 285 Irr(11)%name = "E1g2" 286 Irr(11)%dim = 1 287 Irr(11)%nsym = 12 288 ABI_MALLOC(Irr(11)%mat, (1,1,12)) 289 Irr(11)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 290 Irr(11)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 291 Irr(11)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 292 Irr(11)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 293 Irr(11)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 294 Irr(11)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 295 Irr(11)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 296 Irr(11)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 297 Irr(11)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 298 Irr(11)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 299 Irr(11)%mat(:,:,11) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 300 Irr(11)%mat(:,:,12) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 301 302 Irr(12)%name = "E1u2" 303 Irr(12)%dim = 1 304 Irr(12)%nsym = 12 305 ABI_MALLOC(Irr(12)%mat, (1,1,12)) 306 Irr(12)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 307 Irr(12)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 308 Irr(12)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 309 Irr(12)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 310 Irr(12)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 311 Irr(12)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 312 Irr(12)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 313 Irr(12)%mat(:,:,8) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 314 Irr(12)%mat(:,:,9) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 315 Irr(12)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 316 Irr(12)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 317 Irr(12)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 318 319 RETURN 320 if (.FALSE.) write(std_out,*) j 321 end subroutine ptg_C6h