TABLE OF CONTENTS
ABINIT/ptg_C6h [ Functions ]
NAME
ptg_C6h
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 C6h (6/m) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 subroutine ptg_C6h (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_C6h' 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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 66 sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 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, 1, 1, 0, 0, 0, 1/) ,(/3,3/) ) 69 sym(:,:,6) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 70 sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 71 sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 72 sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 73 sym(:,:,10) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 74 sym(:,:,11) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 75 sym(:,:,12) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 76 77 ! Number of classes and corresponding indeces 78 nclass = 12 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) = 2 84 class_ids(1,3) = 3 85 class_ids(2,3) = 3 86 class_ids(1,4) = 4 87 class_ids(2,4) = 4 88 class_ids(1,5) = 5 89 class_ids(2,5) = 5 90 class_ids(1,6) = 6 91 class_ids(2,6) = 6 92 class_ids(1,7) = 7 93 class_ids(2,7) = 7 94 class_ids(1,8) = 8 95 class_ids(2,8) = 8 96 class_ids(1,9) = 9 97 class_ids(2,9) = 9 98 class_ids(1,10) = 10 99 class_ids(2,10) = 10 100 class_ids(1,11) = 11 101 class_ids(2,11) = 11 102 class_ids(1,12) = 12 103 class_ids(2,12) = 12 104 105 ABI_MALLOC(class_names,(12)) 106 class_names(1) = "1+" 107 class_names(2) = "3+" 108 class_names(3) = "3+" 109 class_names(4) = "2+" 110 class_names(5) = "6+" 111 class_names(6) = "6+" 112 class_names(7) = "-2-" 113 class_names(8) = "-6-" 114 class_names(9) = "-6-" 115 class_names(10) = "-2+" 116 class_names(11) = "-6+" 117 class_names(12) = "-6+" 118 119 ! List of irreducible representations. 120 ABI_DT_MALLOC(Irr, (12)) 121 Irr(1)%name = "Ag" 122 Irr(1)%dim = 1 123 Irr(1)%nsym = 12 124 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 125 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 126 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 127 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 128 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 129 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 130 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 131 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 132 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 133 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 134 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 135 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 136 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 137 138 Irr(2)%name = "Au" 139 Irr(2)%dim = 1 140 Irr(2)%nsym = 12 141 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 142 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 143 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 144 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 145 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 146 Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 147 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 148 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 149 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 150 Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 151 Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 152 Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 153 Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 154 155 Irr(3)%name = "Bg" 156 Irr(3)%dim = 1 157 Irr(3)%nsym = 12 158 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 159 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 160 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 161 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 162 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 163 Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 164 Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 165 Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 166 Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 167 Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 168 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 169 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 170 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 171 172 Irr(4)%name = "Bu" 173 Irr(4)%dim = 1 174 Irr(4)%nsym = 12 175 ABI_MALLOC(Irr(4)%mat, (1,1,12)) 176 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 177 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 178 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 179 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 180 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 181 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 182 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 183 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 184 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 185 Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 186 Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 187 Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 188 189 Irr(5)%name = "E2g2" 190 Irr(5)%dim = 1 191 Irr(5)%nsym = 12 192 ABI_MALLOC(Irr(5)%mat, (1,1,12)) 193 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 194 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 195 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 196 Irr(5)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 197 Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 198 Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 199 Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 200 Irr(5)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 201 Irr(5)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 202 Irr(5)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 203 Irr(5)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 204 Irr(5)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 205 206 Irr(6)%name = "E2u2" 207 Irr(6)%dim = 1 208 Irr(6)%nsym = 12 209 ABI_MALLOC(Irr(6)%mat, (1,1,12)) 210 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 211 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 212 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 213 Irr(6)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 214 Irr(6)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 215 Irr(6)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 216 Irr(6)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 217 Irr(6)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 218 Irr(6)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 219 Irr(6)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 220 Irr(6)%mat(:,:,11) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 221 Irr(6)%mat(:,:,12) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 222 223 Irr(7)%name = "E1g1" 224 Irr(7)%dim = 1 225 Irr(7)%nsym = 12 226 ABI_MALLOC(Irr(7)%mat, (1,1,12)) 227 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 228 Irr(7)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 229 Irr(7)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 230 Irr(7)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 231 Irr(7)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 232 Irr(7)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 233 Irr(7)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 234 Irr(7)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 235 Irr(7)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 236 Irr(7)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 237 Irr(7)%mat(:,:,11) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 238 Irr(7)%mat(:,:,12) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 239 240 Irr(8)%name = "E1u1" 241 Irr(8)%dim = 1 242 Irr(8)%nsym = 12 243 ABI_MALLOC(Irr(8)%mat, (1,1,12)) 244 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 245 Irr(8)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 246 Irr(8)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 247 Irr(8)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 248 Irr(8)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 249 Irr(8)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 250 Irr(8)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 251 Irr(8)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 252 Irr(8)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 253 Irr(8)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 254 Irr(8)%mat(:,:,11) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 255 Irr(8)%mat(:,:,12) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 256 257 Irr(9)%name = "E2g1" 258 Irr(9)%dim = 1 259 Irr(9)%nsym = 12 260 ABI_MALLOC(Irr(9)%mat, (1,1,12)) 261 Irr(9)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 262 Irr(9)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 263 Irr(9)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 264 Irr(9)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 265 Irr(9)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 266 Irr(9)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 267 Irr(9)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 268 Irr(9)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 269 Irr(9)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 270 Irr(9)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 271 Irr(9)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 272 Irr(9)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 273 274 Irr(10)%name = "E2u1" 275 Irr(10)%dim = 1 276 Irr(10)%nsym = 12 277 ABI_MALLOC(Irr(10)%mat, (1,1,12)) 278 Irr(10)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 279 Irr(10)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 280 Irr(10)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 281 Irr(10)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 282 Irr(10)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 283 Irr(10)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 284 Irr(10)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 285 Irr(10)%mat(:,:,8) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 286 Irr(10)%mat(:,:,9) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 287 Irr(10)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 288 Irr(10)%mat(:,:,11) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 289 Irr(10)%mat(:,:,12) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 290 291 Irr(11)%name = "E1g2" 292 Irr(11)%dim = 1 293 Irr(11)%nsym = 12 294 ABI_MALLOC(Irr(11)%mat, (1,1,12)) 295 Irr(11)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 296 Irr(11)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 297 Irr(11)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 298 Irr(11)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 299 Irr(11)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 300 Irr(11)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 301 Irr(11)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 302 Irr(11)%mat(:,:,8) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 303 Irr(11)%mat(:,:,9) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 304 Irr(11)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 305 Irr(11)%mat(:,:,11) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 306 Irr(11)%mat(:,:,12) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 307 308 Irr(12)%name = "E1u2" 309 Irr(12)%dim = 1 310 Irr(12)%nsym = 12 311 ABI_MALLOC(Irr(12)%mat, (1,1,12)) 312 Irr(12)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 313 Irr(12)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 314 Irr(12)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 315 Irr(12)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 316 Irr(12)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 317 Irr(12)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 318 Irr(12)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 319 Irr(12)%mat(:,:,8) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 320 Irr(12)%mat(:,:,9) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 321 Irr(12)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 322 Irr(12)%mat(:,:,11) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 323 Irr(12)%mat(:,:,12) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 324 325 RETURN 326 if (.FALSE.) write(std_out,*) j 327 end subroutine ptg_C6h