1 2 logical function sym_char_table(zname, nop, nir, iclass_dim, 3 + zir, zclass, chars) 4c 5C$Id$ 6 implicit double precision (a-h,p-w),integer (i-n),logical (o) 7 implicit character *8 (z),character *1 (x) 8 implicit character *4 (y) 9#include "errquit.fh" 10 parameter(maxireps=20) 11#include "util.fh" 12c 13 dimension iclass_dim(maxireps), ipointer(maxireps), zir(maxireps), 14 + zclass(maxireps), chars(maxireps*maxireps) 15c 16c Ipointer() used to return mapping of classes from gamess order 17c to standard order ... seems of no use now but I have left the code 18c lying around ... note that some groups lack this info 19c 20 integer ic1 21 double precision chc1 22 character*10 yc1 23 character*4 yrc1 24 parameter(nc1=1) 25 dimension ic1(4), chc1(1,1), yc1(1), yrc1(1) 26c 27c 28 integer ic1h 29 double precision chc1h 30 character*10 yc1h 31 character*4 yrc1h 32 parameter(nc1h=2) 33 dimension ic1h(6), chc1h(2,2), yc1h(2), yrc1h(2) 34c 35c 36 integer ic2 37 double precision chc2 38 character*10 yc2 39 character*4 yrc2 40 parameter(nc2=2) 41 dimension ic2(6), chc2(2,2), yc2(2), yrc2(2) 42c 43c 44 integer ic2h 45 double precision chc2h 46 character*10 yc2h 47 character*4 yrc2h 48 parameter(nc2h=4) 49 dimension ic2h(10), chc2h(4,4), yc2h(4), yrc2h(4) 50c 51c 52 integer ic2v 53 double precision chc2v 54 character*10 yc2v 55 character*4 yrc2v 56 parameter(nc2v=4) 57 dimension ic2v(10), chc2v(4,4), yc2v(4), yrc2v(4) 58c 59c 60 integer ic3 61 double precision chc3 62 character*10 yc3 63 character*4 yrc3 64 parameter(nc3=3) 65 dimension ic3(8), chc3(3,3), yc3(3), yrc3(3) 66c 67c 68 integer ic3h 69 double precision chc3h 70 character*10 yc3h 71 character*4 yrc3h 72 parameter(nc3h=6) 73 dimension ic3h(14), chc3h(6,6), yc3h(6), yrc3h(6) 74c 75c 76 integer ic3v 77 double precision chc3v 78 character*10 yc3v 79 character*4 yrc3v 80 parameter(nc3v=3) 81 dimension ic3v(8), chc3v(3,3), yc3v(3), yrc3v(3) 82c 83c 84 integer ic4 85 double precision chc4 86 character*10 yc4 87 character*4 yrc4 88 parameter(nc4=4) 89 dimension ic4(10), chc4(4,4), yc4(4), yrc4(4) 90c 91c 92 integer ic4h 93 double precision chc4h 94 character*10 yc4h 95 character*4 yrc4h 96 parameter(nc4h=8) 97 dimension ic4h(18), chc4h(8,8), yc4h(8), yrc4h(8) 98c 99c 100 integer ic4v 101 double precision chc4v 102 character*10 yc4v 103 character*4 yrc4v 104 parameter(nc4v=5) 105 dimension ic4v(12), chc4v(5,5), yc4v(5), yrc4v(5) 106c 107c 108 integer ic5 109 double precision chc5 110 character*10 yc5 111 character*4 yrc5 112 parameter(nc5=5) 113 dimension ic5(12), chc5(5,5), yc5(5), yrc5(5) 114c 115c 116 integer ic5h 117 double precision chc5h 118 character*10 yc5h 119 character*4 yrc5h 120 parameter(nc5h=10) 121 dimension ic5h(22), chc5h(10,10), yc5h(10), yrc5h(10) 122c 123c 124 integer ic5v 125 double precision chc5v 126 character*10 yc5v 127 character*4 yrc5v 128 parameter(nc5v=4) 129 dimension ic5v(10), chc5v(4,4), yc5v(4), yrc5v(4) 130c 131c 132 integer ic6 133 double precision chc6 134 character*10 yc6 135 character*4 yrc6 136 parameter(nc6=6) 137 dimension ic6(14), chc6(6,6), yc6(6), yrc6(6) 138c 139c 140 integer ic6h 141 double precision chc6h 142 character*10 yc6h 143 character*4 yrc6h 144 parameter(nc6h=12) 145 dimension ic6h(26), chc6h(12,12), yc6h(12), yrc6h(12) 146c 147c 148 integer ic6v 149 double precision chc6v 150 character*10 yc6v 151 character*4 yrc6v 152 parameter(nc6v=6) 153 dimension ic6v(14), chc6v(6,6), yc6v(6), yrc6v(6) 154c 155c 156 integer ic7 157 double precision chc7 158 character*10 yc7 159 character*4 yrc7 160 parameter(nc7=7) 161 dimension ic7(16), chc7(7,7), yc7(7), yrc7(7) 162c 163c 164 integer ic7v 165 double precision chc7v 166 character*10 yc7v 167 character*4 yrc7v 168 parameter(nc7v=5) 169 dimension ic7v(12), chc7v(5,5), yc7v(5), yrc7v(5) 170c 171c 172 integer ic8 173 double precision chc8 174 character*10 yc8 175 character*4 yrc8 176 parameter(nc8=8) 177 dimension ic8(18), chc8(8,8), yc8(8), yrc8(8) 178c 179c 180 integer ici 181 double precision chci 182 character*10 yci 183 character*4 yrci 184 parameter(nci=2) 185 dimension ici(6), chci(2,2), yci(2), yrci(2) 186c 187c 188 integer ics 189 double precision chcs 190 character*10 ycs 191 character*4 yrcs 192 parameter(ncs=2) 193 dimension ics(6), chcs(2,2), ycs(2), yrcs(2) 194c 195c 196 integer id2 197 double precision chd2 198 character*10 yd2 199 character*4 yrd2 200 parameter(nd2=4) 201 dimension id2(10), chd2(4,4), yd2(4), yrd2(4) 202c 203c 204 integer id2d 205 double precision chd2d 206 character*10 yd2d 207 character*4 yrd2d 208 parameter(nd2d=5) 209 dimension id2d(12), chd2d(5,5), yd2d(5), yrd2d(5) 210c 211c 212 integer id2h 213 double precision chd2h 214 character*10 yd2h 215 character*4 yrd2h 216 parameter(nd2h=8) 217 dimension id2h(18), chd2h(8,8), yd2h(8), yrd2h(8) 218c 219c 220 integer id3 221 double precision chd3 222 character*10 yd3 223 character*4 yrd3 224 parameter(nd3=3) 225 dimension id3(8), chd3(3,3), yd3(3), yrd3(3) 226c 227c 228 integer id3d 229 double precision chd3d 230 character*10 yd3d 231 character*4 yrd3d 232 parameter(nd3d=6) 233 dimension id3d(14), chd3d(6,6), yd3d(6), yrd3d(6) 234c 235c 236 integer id3h 237 double precision chd3h 238 character*10 yd3h 239 character*4 yrd3h 240 parameter(nd3h=6) 241 dimension id3h(14), chd3h(6,6), yd3h(6), yrd3h(6) 242c 243c 244 integer id4 245 double precision chd4 246 character*10 yd4 247 character*4 yrd4 248 parameter(nd4=5) 249 dimension id4(12), chd4(5,5), yd4(5), yrd4(5) 250c 251c 252 integer id4d 253 double precision chd4d 254 character*10 yd4d 255 character*4 yrd4d 256 parameter(nd4d=7) 257 dimension id4d(16), chd4d(7,7), yd4d(7), yrd4d(7) 258c 259c 260 integer id4h 261 double precision chd4h 262 character*10 yd4h 263 character*4 yrd4h 264 parameter(nd4h=10) 265 dimension id4h(22), chd4h(10,10), yd4h(10), yrd4h(10) 266c 267c 268 integer id5 269 double precision chd5 270 character*10 yd5 271 character*4 yrd5 272 parameter(nd5=4) 273 dimension id5(10), chd5(4,4), yd5(4), yrd5(4) 274c 275c 276 integer id5d 277 double precision chd5d 278 character*10 yd5d 279 character*4 yrd5d 280 parameter(nd5d=8) 281 dimension id5d(18), chd5d(8,8), yd5d(8), yrd5d(8) 282c 283c 284 integer id5h 285 double precision chd5h 286 character*10 yd5h 287 character*4 yrd5h 288 parameter(nd5h=8) 289 dimension id5h(18), chd5h(8,8), yd5h(8), yrd5h(8) 290c 291c 292 integer id6 293 double precision chd6 294 character*10 yd6 295 character*4 yrd6 296 parameter(nd6=6) 297 dimension id6(14), chd6(6,6), yd6(6), yrd6(6) 298c 299c 300 integer id6d 301 double precision chd6d 302 character*10 yd6d 303 character*4 yrd6d 304 parameter(nd6d=9) 305 dimension id6d(20), chd6d(9,9), yd6d(9), yrd6d(9) 306c 307c 308 integer id6h 309 double precision chd6h 310 character*10 yd6h 311 character*4 yrd6h 312 parameter(nd6h=12) 313 dimension id6h(26), chd6h(12,12), yd6h(12), yrd6h(12) 314c 315c 316 integer id8 317 double precision chd8 318 character*10 yd8 319 character*4 yrd8 320 parameter(nd8=7) 321 dimension id8(16), chd8(7,7), yd8(7), yrd8(7) 322c 323c 324 integer id8h 325 double precision chd8h 326 character*10 yd8h 327 character*4 yrd8h 328 parameter(nd8h=14) 329 dimension id8h(30), chd8h(14,14), yd8h(14), yrd8h(14) 330c 331c 332 integer ii 333 double precision chi 334 character*10 yi 335 character*4 yri 336 parameter(ni=5) 337 dimension ii(12), chi(5,5), yi(5), yri(5) 338c 339c 340 integer iih 341 double precision chih 342 character*10 yih 343 character*4 yrih 344 parameter(nih=10) 345 dimension iih(22), chih(10,10), yih(10), yrih(10) 346c 347c 348 integer io 349 double precision cho 350 character*10 yo 351 character*4 yro 352 parameter(no=5) 353 dimension io(12), cho(5,5), yo(5), yro(5) 354c 355c 356 integer ioh 357 double precision choh 358 character*10 yoh 359 character*4 yroh 360 parameter(noh=10) 361 dimension ioh(22), choh(10,10), yoh(10), yroh(10) 362c 363c 364 integer is2 365 double precision chs2 366 character*10 ys2 367 character*4 yrs2 368 parameter(ns2=2) 369 dimension is2(6), chs2(2,2), ys2(2), yrs2(2) 370c 371c 372 integer is4 373 double precision chs4 374 character*10 ys4 375 character*4 yrs4 376 parameter(ns4=4) 377 dimension is4(10), chs4(4,4), ys4(4), yrs4(4) 378c 379c 380 integer is6 381 double precision chs6 382 character*10 ys6 383 character*4 yrs6 384 parameter(ns6=6) 385 dimension is6(14), chs6(6,6), ys6(6), yrs6(6) 386c 387c 388 integer is8 389 double precision chs8 390 character*10 ys8 391 character*4 yrs8 392 parameter(ns8=8) 393 dimension is8(18), chs8(8,8), ys8(8), yrs8(8) 394c 395c 396 integer it 397 double precision cht 398 character*10 yt 399 character*4 yrt 400 parameter(nt=4) 401 dimension it(10), cht(4,4), yt(4), yrt(4) 402c 403c 404 integer itd 405 double precision chtd 406 character*10 ytd 407 character*4 yrtd 408 parameter(ntd=5) 409 dimension itd(12), chtd(5,5), ytd(5), yrtd(5) 410c 411c 412 integer ith 413 double precision chth 414 character*10 yth 415 character*4 yrth 416 parameter(nth=8) 417 dimension ith(18), chth(8,8), yth(8), yrth(8) 418c 419 logical please_print_ecce 420 data please_print_ecce / .true. / 421c 422 data ic1/1,1,1 423 + ,1/ 424 data yrc1/'a'/ 425 data yc1/'e'/ 426 data chc1/ 427 + 1.000/ 428c 429 data ic1h/2,2,1,1 430 + ,1,2/ 431 data yrc1h/'a''','a"'/ 432 data yc1h/'e','si.h'/ 433 data chc1h/ 434 + 1.000, 1.000, 435 + 1.000,-1.000/ 436c 437 data ic2/2,2,1,1 438 + ,1,2/ 439 data yrc2/'a','b'/ 440 data yc2/'e','c2'/ 441 data chc2/ 442 + 1.000, 1.000, 443 + 1.000,-1.000/ 444c 445 data ic2h/4,4,1,1,1,1 446 + ,1,2,3,4/ 447 data yrc2h/'ag','au','bg','bu'/ 448 data yc2h/'e','c2','si.h','i'/ 449 data chc2h/ 450 + 1.000, 1.000, 1.000, 1.000, 451 + 1.000, 1.000,-1.000,-1.000, 452 + 1.000,-1.000,-1.000, 1.000, 453 + 1.000,-1.000, 1.000,-1.000/ 454c 455 data ic2v/4,4,1,1,1,1 456 + ,1,2,4,3/ 457 data yrc2v/'a1','a2','b1','b2'/ 458 data yc2v/'e','c2','si.xz','si.yz'/ 459 data chc2v/ 460 + 1.000, 1.000, 1.000, 1.000, 461 + 1.000, 1.000,-1.000,-1.000, 462 + 1.000,-1.000, 1.000,-1.000, 463 + 1.000,-1.000,-1.000, 1.000/ 464c 465 data ic3/3,3,1,1,1 466 + ,1,2,3/ 467 data yrc3/'a','e+','e-'/ 468 data yc3/'e','c3','c3^2'/ 469 data chc3/ 470 + 1.000, 1.000, 1.000, 471 + 1.000,-0.500,-0.500, 472 + 0.000, 0.866,-0.866/ 473c 474 data ic3h/6,6,1,1,1,1,1,1 475 + ,1,2,3,4,5,6/ 476 data yrc3h/'a''','e''+','e''-','a"','e"+','e"-'/ 477 data yc3h/'e','c3','c3^2','si.h','s3','s3^5'/ 478 data chc3h/ 479 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 480 + 1.000,-0.500,-0.500, 1.000,-0.500,-0.500, 481 + 0.000, 0.866,-0.866, 0.000, 0.866,-0.866, 482 + 1.000, 1.000, 1.000,-1.000,-1.000,-1.000, 483 + 1.000,-0.500,-0.500,-1.000, 0.500, 0.500, 484 + 0.000, 0.866,-0.866, 0.000,-0.866, 0.866/ 485c 486 data ic3v/3,6,1,2,3 487 + ,1,2,4/ 488 data yrc3v/'a1','a2','e'/ 489 data yc3v/'e','c3','si.v'/ 490 data chc3v/ 491 + 1.000, 1.000, 1.000, 492 + 1.000, 1.000,-1.000, 493 + 2.000,-1.000, 0.000/ 494c 495 data ic4/4,4,1,1,1,1 496 + ,1,2,3,4/ 497 data yrc4/'a','b','e+','e-'/ 498 data yc4/'e','c4','c2','c4^3'/ 499 data chc4/ 500 + 1.000, 1.000, 1.000, 1.000, 501 + 1.000,-1.000, 1.000,-1.000, 502 + 1.000, 0.000,-1.000, 0.000, 503 + 0.000, 1.000, 0.000,-1.000/ 504c 505 data ic4h/8,8,1,1,1,1,1,1,1,1 506 + ,0,0,0,0,0,0,0,0/ 507 data yrc4h/'ag','bg','eg+','eg-','au','bu','eu+','eu-'/ 508 data yc4h/'e','c4','c2','c4^3','i','s4^3','si.h','s4'/ 509 data chc4h/ 510 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 511 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 512 + 1.000, 0.000,-1.000, 0.000, 1.000, 0.000,-1.000, 0.000, 513 + 0.000, 1.000, 0.000,-1.000, 0.000, 1.000, 0.000,-1.000, 514 + 1.000, 1.000, 1.000, 1.000,-1.000,-1.000,-1.000,-1.000, 515 + 1.000,-1.000, 1.000,-1.000,-1.000, 1.000,-1.000, 1.000, 516 + 1.000, 0.000,-1.000, 0.000,-1.000, 0.000, 1.000, 0.000, 517 + 0.000, 1.000, 0.000,-1.000, 0.000,-1.000, 0.000, 1.000/ 518c 519 data ic4v/5,8,1,1,2,2,2 520 + ,1,3,2,5,6/ 521 data yrc4v/'a1','a2','b1','b2','e'/ 522 data yc4v/'e','c2','c4','si.v','si.d'/ 523 data chc4v/ 524 + 1.000, 1.000, 1.000, 1.000, 1.000, 525 + 1.000, 1.000, 1.000,-1.000,-1.000, 526 + 1.000, 1.000,-1.000, 1.000,-1.000, 527 + 1.000, 1.000,-1.000,-1.000, 1.000, 528 + 2.000,-2.000, 0.000, 0.000, 0.000/ 529c 530 data ic5/5,5,1,1,1,1,1 531 + ,1,2,3,4,5/ 532 data yrc5/'a','e1+','e1-','e2+','e2-'/ 533 data yc5/'e','c5','c5^2','c5^3','c5^4'/ 534 data chc5/ 535 + 1.000, 1.000, 1.000, 1.000, 1.000, 536 + 1.000, 0.309,-0.809,-0.809, 0.309, 537 + 0.000, 0.951, 0.588,-0.588,-0.951, 538 + 1.000,-0.809, 0.309, 0.309,-0.809, 539 + 0.000, 0.588,-0.951, 0.951,-0.588/ 540c 541 data ic5h/10,10,1,1,1,1,1,1,1,1,1,1 542 + ,0,0,0,0,0,0,0,0,0,0/ 543 data yrc5h/'a''','e1''+','e1''-','e2''+','e2''-','a"', 544 + 'e1"+','e1"-','e2"+','e2"-'/ 545 data yc5h/'e','c5','c5^2','c5^3','c5^4','si.h','s5', 546 + 's5^7','s5^3','s5^9'/ 547 data chc5h/ 548 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 549 + 1.000, 1.000, 1.000, 0.309,-0.809,-0.809, 0.309, 1.000, 550 + 0.309,-0.809,-0.809, 0.309, 551 + 0.000, 0.951, 0.588,-0.588,-0.951, 0.000, 0.951, 0.588, 552 + -0.588,-0.951, 553 + 1.000,-0.809, 0.309, 0.309,-0.809, 1.000,-0.809, 0.309, 554 + 0.309,-0.809, 555 + 0.000, 0.588,-0.951, 0.951,-0.588, 0.000, 0.588,-0.951, 556 + 0.951,-0.588, 557 + 1.000, 1.000, 1.000, 1.000, 1.000,-1.000,-1.000,-1.000, 558 + -1.000,-1.000, 559 + 1.000, 0.309,-0.809,-0.809, 0.309,-1.000,-0.309, 0.809, 560 + 0.809,-0.309, 561 + 0.000, 0.951, 0.588,-0.588,-0.951, 0.000,-0.951,-0.588, 562 + 0.588, 0.951, 563 + 1.000,-0.809, 0.309, 0.309,-0.809,-1.000, 0.809,-0.309, 564 + -0.309, 0.809, 565 + 0.000, 0.588,-0.951, 0.951,-0.588, 0.000,-0.588, 0.951, 566 + -0.951, 0.588/ 567c 568 data ic5v/4,10,1,2,2,5 569 + ,1,2,3,6/ 570 data yrc5v/'a1','a2','e1','e2'/ 571 data yc5v/'e','c5','c5^2','si.v'/ 572 data chc5v/ 573 + 1.000, 1.000, 1.000, 1.000, 574 + 1.000, 1.000, 1.000,-1.000, 575 + 2.000, 0.618,-1.618, 0.000, 576 + 2.000,-1.618, 0.618, 0.000/ 577c 578 data ic6/6,6,1,1,1,1,1,1 579 + ,1,2,3,4,5,6/ 580 data yrc6/'a','b','e1+','e1-','e2+','e2-'/ 581 data yc6/'e','c6','c3','c2','c3^2','c6^5'/ 582 data chc6/ 583 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 584 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 585 + 1.000, 0.500,-0.500,-1.000,-0.500, 0.500, 586 + 0.000, 0.866, 0.866, 0.000,-0.866,-0.866, 587 + 1.000,-0.500,-0.500, 1.000,-0.500,-0.500, 588 + 0.000, 0.866,-0.866, 0.000, 0.866,-0.866/ 589c 590 data ic6h/12,12,1,1,1,1,1,1,1,1,1,1,1,1 591 + ,0,0,0,0,0,0,0,0,0,0,0,0/ 592 data yrc6h/'ag','bg','e1g+','e1g-','e2g+','e2g-','au', 593 + 'bu','e1u+','e1u-','e2u+','e2u-'/ 594 data yc6h/'e','c6','c3','c2','c3^2','c6^5','i', 595 + 's3^5','s6^5','si.h','s6','s3'/ 596 data chc6h/ 597 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 598 + 1.000, 1.000, 1.000, 1.000, 1.000,-1.000, 1.000,-1.000, 599 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 600 + 1.000, 0.500,-0.500,-1.000,-0.500, 0.500, 1.000, 0.500, 601 + -0.500,-1.000,-0.500, 0.500, 0.000, 0.866, 0.866, 0.000, 602 + -0.866,-0.866, 0.000, 0.866, 0.866, 0.000,-0.866,-0.866, 603 + 1.000,-0.500,-0.500, 1.000,-0.500,-0.500, 1.000,-0.500, 604 + -0.500, 1.000,-0.500,-0.500, 0.000, 0.866,-0.866, 0.000, 605 + 0.866,-0.866, 0.000, 0.866,-0.866, 0.000, 0.866,-0.866, 606 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,-1.000,-1.000, 607 + -1.000,-1.000,-1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 608 + 1.000,-1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000, 609 + 1.000, 0.500,-0.500,-1.000,-0.500, 0.500,-1.000,-0.500, 610 + 0.500, 1.000, 0.500,-0.500, 0.000, 0.866, 0.866, 0.000, 611 + -0.866,-0.866, 0.000,-0.866,-0.866, 0.000, 0.866, 0.866, 612 + 1.000,-0.500,-0.500, 1.000,-0.500,-0.500,-1.000, 0.500, 613 + 0.500,-1.000, 0.500, 0.500, 0.000, 0.866,-0.866, 0.000, 614 + 0.866,-0.866, 0.000,-0.866, 0.866, 0.000,-0.866, 0.866/ 615c 616 data ic6v/6,12,1,1,2,2,3,3 617 + ,1,4,3,2,7,10/ 618 data yrc6v/'a1','a2','b1','b2','e1','e2'/ 619 data yc6v/'e','c2','c3','c6','si.v','si.d'/ 620 data chc6v/ 621 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 622 + 1.000, 1.000, 1.000, 1.000,-1.000,-1.000, 623 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 624 + 1.000,-1.000, 1.000,-1.000,-1.000, 1.000, 625 + 2.000,-2.000,-1.000, 1.000, 0.000, 0.000, 626 + 2.000, 2.000,-1.000,-1.000, 0.000, 0.000/ 627c 628 data ic7/7,7,1,1,1,1,1,1,1 629 + ,1,2,3,4,5,6,7/ 630 data yrc7/'a','e1+','e1-','e2+','e2-','e3+','e3-'/ 631* data yc7/'e','c7','c7','c7','c7^3','c7^3','c7^5'/ 632 data yc7/'e','c7','c7^2','c7^3','c7^4','c7^5','c7^6'/ 633 data chc7/ 634 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 635 + 1.000, 0.623,-0.223,-0.901,-0.901,-0.223, 0.623, 636 + 0.000, 0.782, 0.975,-0.434, 0.434,-0.975,-0.782, 637 + 1.000,-0.223,-0.901, 0.623, 0.623,-0.901,-0.223, 638 + 0.000, 0.975, 0.434,-0.782, 0.782,-0.434,-0.975, 639 + 1.000,-0.901, 0.623,-0.223,-0.223, 0.623,-0.901, 640 + 0.000,-0.434,-0.782, 0.975,-0.975, 0.782, 0.434/ 641c 642 data ic7v/5,14,1,2,2,2,7 643 + ,0,0,0,0,0/ 644 data 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1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 874 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 875 + 1.000, 1.000,-1.000,-1.000,-1.000,-1.000,-1.000,-1.000, 876 + 1.000, 1.000, 1.000, 1.000,-1.000,-1.000, 1.000, 1.000, 877 + 1.000, 1.000,-1.000,-1.000, 1.000, 1.000, 1.000, 1.000, 878 + -1.000,-1.000,-1.000,-1.000,-1.000,-1.000, 1.000, 1.000, 879 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 880 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 881 + 1.000,-1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000, 882 + 1.000,-1.000, 1.000,-1.000,-1.000, 1.000, 1.000,-1.000, 883 + 1.000,-1.000,-1.000, 1.000, 1.000,-1.000, 1.000,-1.000, 884 + -1.000, 1.000,-1.000, 1.000,-1.000, 1.000, 1.000,-1.000, 885 + 2.000,-2.000,-1.000, 1.000, 0.000, 0.000, 2.000,-2.000, 886 + -1.000, 1.000, 0.000, 0.000, 2.000,-2.000,-1.000, 1.000, 887 + 0.000, 0.000,-2.000, 2.000, 1.000,-1.000, 0.000, 0.000, 888 + 2.000, 2.000,-1.000,-1.000, 0.000, 0.000, 2.000, 2.000, 889 + -1.000,-1.000, 0.000, 0.000, 2.000, 2.000,-1.000,-1.000, 890 + 0.000, 0.000,-2.000,-2.000, 1.000, 1.000, 0.000, 0.000/ 891c 892 data id8/7,16,1,2,2,2,1,4,4 893 + ,0,0,0,0,0,0,0/ 894 data yrd8/'a1','a2','b1','b2','e1','e2','e3'/ 895 data yd8/'e','c8','c8^3','c4','c2','c2''','c2"'/ 896 data chd8/ 897 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 898 + 1.000, 1.000, 1.000, 1.000, 1.000,-1.000,-1.000, 899 + 1.000,-1.000,-1.000, 1.000, 1.000, 1.000,-1.000, 900 + 1.000,-1.000,-1.000, 1.000, 1.000,-1.000, 1.000, 901 + 2.000, 1.414,-1.414, 0.000,-2.000, 0.000, 0.000, 902 + 2.000, 0.000, 0.000,-2.000, 2.000, 0.000, 0.000, 903 + 2.000,-1.414, 1.414, 0.000,-2.000, 0.000, 0.000/ 904c 905 data id8h/14,32,1,2,2,2,1,4,4,1,2,2,2,1,4,4 906 + ,0,0,0,0,0,0,0,0,0,0,0,0,0,0/ 907 data yrd8h/'a1g','a2g','b1g','b2g','e1g','e2g','e3g', 908 + 'a1u','a2u','b1u','b2u','e1u','e2u','e3u'/ 909 data yd8h/'e','c8','c8^3','c4','c2','c2''','c2"','i', 910 + 's8^3','s8','s4','si.h','si.d','si.v'/ 911 data chd8h/ 912 + 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 913 + 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,-1.0,-1.0, 1.0, 1.0, 1.0, 914 + 1.0, 1.0,-1.0,-1.0, 1.0,-1.0,-1.0, 1.0, 1.0, 1.0,-1.0, 1.0, 915 + -1.0,-1.0, 1.0, 1.0, 1.0,-1.0, 1.0,-1.0,-1.0, 1.0, 1.0,-1.0, 916 + 1.0, 1.0,-1.0,-1.0, 1.0, 1.0,-1.0, 1.0, 2.0, 1.414,-1.414, 917 + 0.0,-2.00, 0.00, 0.00, 2.00, 1.414,-1.414, 0.00,-2.00, 0.00, 918 + 0.00, 2.00, 0.00, 0.00,-2.00, 2.00, 0.00, 0.00, 2.00, 0.00, 919 + 0.00,-2.00, 2.00, 0.00, 0.00, 2.00,-1.414, 1.414, 0.00,-2.00, 920 + 0.00, 0.00, 2.00,-1.414, 1.414, 0.00,-2.00, 0.00, 0.00, 921 + 1.00, 1.00, 1.00, 1.00, 1.00, 1.00, 1.00,-1.00,-1.00,-1.00, 922 + -1.00,-1.00,-1.00,-1.00, 1.00, 1.00, 1.00, 1.00, 1.00,-1.00, 923 + -1.00,-1.00,-1.00,-1.00,-1.00,-1.00, 1.00, 1.00, 1.00,-1.00, 924 + -1.00, 1.00, 1.00, 1.00,-1.00,-1.00, 1.00, 1.00,-1.00,-1.00, 925 + -1.00, 1.00, 1.00,-1.00,-1.00, 1.00, 1.00,-1.00, 1.00,-1.00, 926 + 1.00, 1.00,-1.00,-1.00, 1.00,-1.00, 2.00, 1.414,-1.414,0.00, 927 + -2.00, 0.00, 0.00,-2.00,-1.414, 1.414, 0.00, 2.00,0.00,0.00, 928 + 2.00, 0.00, 0.00,-2.00, 2.00, 0.00, 0.00,-2.00, 0.00, 0.00, 929 + 2.00,-2.00, 0.00, 0.00, 2.00,-1.414, 1.414, 0.00,-2.00, 930 + 0.00, 0.00,-2.00, 1.414,-1.414, 0.00, 2.00, 0.00, 0.00/ 931c 932 data ii/5,60,1,12,12,20,15 933 + ,0,0,0,0,0/ 934 data yri/'a','t1','t2','g','h'/ 935 data yi/'e','c5','c5^2','c3','c2'/ 936 data chi/ 937 + 1.000, 1.000, 1.000, 1.000, 1.000, 938 + 3.000, 1.618,-0.618, 0.000,-1.000, 939 + 3.000,-0.618, 1.618, 0.000,-1.000, 940 + 4.000,-1.000,-1.000, 1.000, 0.000, 941 + 5.000, 0.000, 0.000,-1.000, 1.000/ 942c 943 data iih/10,120,1,12,12,20,15,1,12,12,20,15 944 + ,0,0,0,0,0,0,0,0,0,0/ 945 data yrih/'ag','t1g','t2g','gg','hg','au','t1u','t2u','gu','hu'/ 946 data yih/'e','c5','c5^2','c3','c2','i','s10','s10^3','s6','si'/ 947 data chih/ 948 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 949 + 1.000, 1.000, 950 + 3.000, 1.618,-0.618, 0.000,-1.000, 3.000,-0.618, 1.618, 951 + 0.000,-1.000, 952 + 3.000,-0.618, 1.618, 0.000,-1.000, 3.000, 1.618, -0.618, 953 + 0.000,-1.000, 954 + 4.000,-1.000,-1.000, 1.000, 0.000, 4.000,-1.000, -1.000, 955 + 1.000, 0.000, 956 + 5.000, 0.000, 0.000,-1.000, 1.000, 5.000, 0.000, 0.000, 957 + -1.000, 1.000, 958 + 1.000, 1.000, 1.000, 1.000, 1.000,-1.000,-1.000, -1.000, 959 + -1.000,-1.000, 960 + 3.000, 1.618,-0.618, 0.000,-1.000,-3.000, 0.618, -1.618, 961 + 0.000, 1.000, 962 + 3.000,-0.618, 1.618, 0.000,-1.000,-3.000,-1.618, 0.618, 963 + 0.000, 1.000, 964 + 4.000,-1.000,-1.000, 1.000, 0.000,-4.000, 1.000, 1.000, 965 + -1.000, 0.000, 966 + 5.000, 0.000, 0.000,-1.000, 1.000,-5.000, 0.000, 0.000, 967 + 1.000,-1.000/ 968c 969 data io/5,24,1,8,3,6,6 970 + ,0,0,0,0,0/ 971 data yro/'a1','a2','e','t1','t2'/ 972 data yo/'e','c3','c2','c2''','c4'/ 973 data cho/ 974 + 1.000, 1.000, 1.000, 1.000, 1.000, 975 + 1.000, 1.000, 1.000,-1.000,-1.000, 976 + 2.000,-1.000, 2.000, 0.000, 0.000, 977 + 3.000, 0.000,-1.000,-1.000, 1.000, 978 + 3.000, 0.000,-1.000, 1.000,-1.000/ 979c 980 data ioh/10,48,1,8,3,6,6,1,8,3,6,6 981 + ,1,5,2,14,13,25,29,26,38,37/ 982 data yroh/'a1g','a1u','a2g','a2u','eg','eu','t1g','t1u', 983 + 't2g','t2u'/ 984 data yoh/'e','c3','c2','c2''','c4','i','s6','si.h', 985 + 'si.d','s4'/ 986 data choh/ 987 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 988 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,-1.000, 989 + -1.000,-1.000,-1.000,-1.000, 990 + 1.000, 1.000, 1.000,-1.000,-1.000, 1.000, 1.000, 1.000, 991 + -1.000,-1.000, 1.000, 1.000, 1.000,-1.000,-1.000,-1.000, 992 + -1.000,-1.000, 1.000, 1.000, 993 + 2.000,-1.000, 2.000, 0.000, 0.000, 2.000,-1.000, 2.000, 994 + 0.000, 0.000, 2.000,-1.000, 2.000, 0.000, 0.000,-2.000, 995 + 1.000,-2.000, 0.000, 0.000, 996 + 3.000, 0.000,-1.000,-1.000, 1.000, 3.000, 0.000,-1.000, 997 + -1.000, 1.000, 998 + 3.000, 0.000,-1.000,-1.000, 1.000,-3.000, 0.000, 1.000, 999 + 1.000,-1.000, 1000 + 3.000, 0.000,-1.000, 1.000,-1.000, 3.000, 0.000,-1.000, 1001 + 1.000,-1.000, 1002 + 3.000, 0.000,-1.000, 1.000,-1.000,-3.000, 0.000, 1.000, 1003 + -1.000, 1.000/ 1004c 1005 data is2/2,2,1,1 1006 + ,1,2/ 1007 data yrs2/'ag','au'/ 1008 data ys2/'e','i=s2'/ 1009 data chs2/ 1010 + 1.000, 1.000, 1011 + 1.000,-1.000/ 1012c 1013 data is4/4,4,1,1,1,1 1014 + ,0,0,0,0/ 1015 data yrs4/'a','b','e+','e-'/ 1016 data ys4/'e','s4','c2','s4^3'/ 1017 data chs4/ 1018 + 1.000, 1.000, 1.000, 1.000, 1019 + 1.000,-1.000, 1.000,-1.000, 1020 + 1.000, 0.000,-1.000, 0.000, 1021 + 0.000, 1.000, 0.000,-1.000/ 1022c 1023 data is6/6,6,1,1,1,1,1,1 1024 + ,0,0,0,0,0,0/ 1025 data yrs6/'ag','au','eg+','eg-','eu+','eu-'/ 1026 data ys6/'e','c3','c3^2','i','s6','s6^5'/ 1027 data chs6/ 1028 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1029 + 1.000, 1.000, 1.000,-1.000,-1.000,-1.000, 1030 + 1.000,-0.500,-0.500, 1.000,-0.500,-0.500, 1031 + 0.000, 1.732,-1.732, 0.000,-1.732, 1.732, 1032 + 1.000,-0.500,-0.500,-1.000, 0.500, 0.500, 1033 + 0.000, 1.732,-1.732, 0.000, 1.732,-1.732/ 1034c 1035 data is8/8,8,1,1,1,1,1,1,1,1 1036 + ,0,0,0,0,0,0,0,0/ 1037 data yrs8/'a','b','e1+','e1-','e2+','e2-','e3+','e3-'/ 1038 data ys8/'e','s8','c4','s8^3','c2','s8^5','c4^3','s8^7'/ 1039 data chs8/ 1040 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1041 + 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1.000,-1.000, 1042 + 1.000, 0.707, 0.000,-0.707,-1.000,-0.707, 0.000, 0.707, 1043 + 0.000, 0.000, 1.000, 0.000, 0.000, 0.000,-1.000, 0.000, 1044 + 1.000, 0.000,-1.000, 0.000, 1.000, 0.000,-1.000, 0.000, 1045 + 0.000, 1.000, 0.000,-1.000, 0.000, 1.000, 0.000,-1.000, 1046 + 1.000,-0.707, 0.000, 0.707,-1.000, 0.707, 0.000,-0.707, 1047 + 0.000, 0.000,-1.000, 0.000, 0.000, 0.000, 1.000, 0.000/ 1048c 1049 data it/4,12,1,4,4,3 1050 + ,0,0,0,0/ 1051 data yrt/'a','e+','e-','t'/ 1052 data yt/'e','c3','c3^2','c2'/ 1053 data cht/ 1054 + 1.000, 1.000, 1.000, 1.000, 1055 + 1.000,-0.500,-0.500, 1.000, 1056 + 0.000, 0.866,-0.866, 0.000, 1057 + 3.000, 0.000, 0.000,-1.000/ 1058c 1059 data itd/5,24,1,8,3,6,6 1060 + ,1,5,2,13,14/ 1061 data yrtd/'a1','a2','e','t1','t2'/ 1062 data ytd/'e','c3','c2','si.d','s4'/ 1063 data chtd/ 1064 + 1.000, 1.000, 1.000, 1.000, 1.000, 1065 + 1.000, 1.000, 1.000,-1.000,-1.000, 1066 + 2.000,-1.000, 2.000, 0.000, 0.000, 1067 + 3.000, 0.000,-1.000,-1.000, 1.000, 1068 + 3.000, 0.000,-1.000, 1.000,-1.000/ 1069c 1070 data ith/8,24,1,4,4,3,1,4,4,3 1071 + ,0,0,0,0,0,0,0,0/ 1072 data yrth/'ag','eg+','eg-','tg','au','eu+','eu-','tu'/ 1073 data yth/'e','c3','c3^2','c2','i','s6^5','s6','si.d'/ 1074 data chth/ 1075 + 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1076 + 1.000,-0.500,-0.500, 1.000, 1.000,-0.500,-0.500, 1.000, 1077 + 0.000, 0.866,-0.866, 0.000, 0.000, 0.866,-0.866, 0.000, 1078 + 3.000, 0.000, 0.000,-1.000, 3.000, 0.000, 0.000,-1.000, 1079 + 1.000, 1.000, 1.000, 1.000,-1.000,-1.000,-1.000,-1.000, 1080 + 1.000,-0.500,-0.500, 1.000,-1.000, 0.500, 0.500,-1.000, 1081 + 0.000, 0.866,-0.866, 0.000, 0.000,-0.866, 0.866, 0.000, 1082 + 3.000, 0.000, 0.000,-1.000,-3.000, 0.000, 0.000, 1.000/ 1083c 1084 zgroup = zname 1085 call inp_lcase(zgroup) 1086c 1087c here is beginning of instructions - also machine generated 1088c 1089 if(zgroup.eq.'c1') then 1090 k=0 1091 nir=nc1 1092 nop=ic1(2) 1093 do i=1,nir 1094 iclass_dim(i)=ic1(i+2) 1095 ipointer(i)=ic1(i+2+nir) 1096 zir(i)=yrc1(i) 1097 zclass(i)=yc1(i) 1098 do j=1,nir 1099 k=k+1 1100 chars(k)=chc1(j,i) 1101 enddo 1102 enddo 1103 goto 10 1104 endif 1105c 1106c 1107 if(zgroup.eq.'c1h') then 1108 k=0 1109 nir=nc1h 1110 nop=ic1h(2) 1111 do i=1,nir 1112 iclass_dim(i)=ic1h(i+2) 1113 ipointer(i)=ic1h(i+2+nir) 1114 zir(i)=yrc1h(i) 1115 zclass(i)=yc1h(i) 1116 do j=1,nir 1117 k=k+1 1118 chars(k)=chc1h(j,i) 1119 enddo 1120 enddo 1121 goto 10 1122 endif 1123c 1124c 1125 if(zgroup.eq.'c2') then 1126 k=0 1127 nir=nc2 1128 nop=ic2(2) 1129 do i=1,nir 1130 iclass_dim(i)=ic2(i+2) 1131 ipointer(i)=ic2(i+2+nir) 1132 zir(i)=yrc2(i) 1133 zclass(i)=yc2(i) 1134 do j=1,nir 1135 k=k+1 1136 chars(k)=chc2(j,i) 1137 enddo 1138 enddo 1139 goto 10 1140 endif 1141c 1142c 1143 if(zgroup.eq.'c2h') then 1144 k=0 1145 nir=nc2h 1146 nop=ic2h(2) 1147 do i=1,nir 1148 iclass_dim(i)=ic2h(i+2) 1149 ipointer(i)=ic2h(i+2+nir) 1150 zir(i)=yrc2h(i) 1151 zclass(i)=yc2h(i) 1152 do j=1,nir 1153 k=k+1 1154 chars(k)=chc2h(j,i) 1155 enddo 1156 enddo 1157 goto 10 1158 endif 1159c 1160c 1161 if(zgroup.eq.'c2v') then 1162 k=0 1163 nir=nc2v 1164 nop=ic2v(2) 1165 do i=1,nir 1166 iclass_dim(i)=ic2v(i+2) 1167 ipointer(i)=ic2v(i+2+nir) 1168 zir(i)=yrc2v(i) 1169 zclass(i)=yc2v(i) 1170 do j=1,nir 1171 k=k+1 1172 chars(k)=chc2v(j,i) 1173 enddo 1174 enddo 1175 goto 10 1176 endif 1177c 1178c 1179 if(zgroup.eq.'c3') then 1180 k=0 1181 nir=nc3 1182 nop=ic3(2) 1183 do i=1,nir 1184 iclass_dim(i)=ic3(i+2) 1185 ipointer(i)=ic3(i+2+nir) 1186 zir(i)=yrc3(i) 1187 zclass(i)=yc3(i) 1188 do j=1,nir 1189 k=k+1 1190 chars(k)=chc3(j,i) 1191 enddo 1192 enddo 1193 goto 10 1194 endif 1195c 1196c 1197 if(zgroup.eq.'c3h') then 1198 k=0 1199 nir=nc3h 1200 nop=ic3h(2) 1201 do i=1,nir 1202 iclass_dim(i)=ic3h(i+2) 1203 ipointer(i)=ic3h(i+2+nir) 1204 zir(i)=yrc3h(i) 1205 zclass(i)=yc3h(i) 1206 do j=1,nir 1207 k=k+1 1208 chars(k)=chc3h(j,i) 1209 enddo 1210 enddo 1211 goto 10 1212 endif 1213c 1214c 1215 if(zgroup.eq.'c3v') then 1216 k=0 1217 nir=nc3v 1218 nop=ic3v(2) 1219 do i=1,nir 1220 iclass_dim(i)=ic3v(i+2) 1221 ipointer(i)=ic3v(i+2+nir) 1222 zir(i)=yrc3v(i) 1223 zclass(i)=yc3v(i) 1224 do j=1,nir 1225 k=k+1 1226 chars(k)=chc3v(j,i) 1227 enddo 1228 enddo 1229 goto 10 1230 endif 1231c 1232c 1233 if(zgroup.eq.'c4') then 1234 k=0 1235 nir=nc4 1236 nop=ic4(2) 1237 do i=1,nir 1238 iclass_dim(i)=ic4(i+2) 1239 ipointer(i)=ic4(i+2+nir) 1240 zir(i)=yrc4(i) 1241 zclass(i)=yc4(i) 1242 do j=1,nir 1243 k=k+1 1244 chars(k)=chc4(j,i) 1245 enddo 1246 enddo 1247 goto 10 1248 endif 1249c 1250c 1251 if(zgroup.eq.'c4h') then 1252 k=0 1253 nir=nc4h 1254 nop=ic4h(2) 1255 do i=1,nir 1256 iclass_dim(i)=ic4h(i+2) 1257 ipointer(i)=ic4h(i+2+nir) 1258 zir(i)=yrc4h(i) 1259 zclass(i)=yc4h(i) 1260 do j=1,nir 1261 k=k+1 1262 chars(k)=chc4h(j,i) 1263 enddo 1264 enddo 1265 goto 10 1266 endif 1267c 1268c 1269 if(zgroup.eq.'c4v') then 1270 k=0 1271 nir=nc4v 1272 nop=ic4v(2) 1273 do i=1,nir 1274 iclass_dim(i)=ic4v(i+2) 1275 ipointer(i)=ic4v(i+2+nir) 1276 zir(i)=yrc4v(i) 1277 zclass(i)=yc4v(i) 1278 do j=1,nir 1279 k=k+1 1280 chars(k)=chc4v(j,i) 1281 enddo 1282 enddo 1283 goto 10 1284 endif 1285c 1286c 1287 if(zgroup.eq.'c5') then 1288 k=0 1289 nir=nc5 1290 nop=ic5(2) 1291 do i=1,nir 1292 iclass_dim(i)=ic5(i+2) 1293 ipointer(i)=ic5(i+2+nir) 1294 zir(i)=yrc5(i) 1295 zclass(i)=yc5(i) 1296 do j=1,nir 1297 k=k+1 1298 chars(k)=chc5(j,i) 1299 enddo 1300 enddo 1301 goto 10 1302 endif 1303c 1304c 1305 if(zgroup.eq.'c5h') then 1306 k=0 1307 nir=nc5h 1308 nop=ic5h(2) 1309 do i=1,nir 1310 iclass_dim(i)=ic5h(i+2) 1311 ipointer(i)=ic5h(i+2+nir) 1312 zir(i)=yrc5h(i) 1313 zclass(i)=yc5h(i) 1314 do j=1,nir 1315 k=k+1 1316 chars(k)=chc5h(j,i) 1317 enddo 1318 enddo 1319 goto 10 1320 endif 1321c 1322c 1323 if(zgroup.eq.'c5v') then 1324 k=0 1325 nir=nc5v 1326 nop=ic5v(2) 1327 do i=1,nir 1328 iclass_dim(i)=ic5v(i+2) 1329 ipointer(i)=ic5v(i+2+nir) 1330 zir(i)=yrc5v(i) 1331 zclass(i)=yc5v(i) 1332 do j=1,nir 1333 k=k+1 1334 chars(k)=chc5v(j,i) 1335 enddo 1336 enddo 1337 goto 10 1338 endif 1339c 1340c 1341 if(zgroup.eq.'c6') then 1342 k=0 1343 nir=nc6 1344 nop=ic6(2) 1345 do i=1,nir 1346 iclass_dim(i)=ic6(i+2) 1347 ipointer(i)=ic6(i+2+nir) 1348 zir(i)=yrc6(i) 1349 zclass(i)=yc6(i) 1350 do j=1,nir 1351 k=k+1 1352 chars(k)=chc6(j,i) 1353 enddo 1354 enddo 1355 goto 10 1356 endif 1357c 1358c 1359 if(zgroup.eq.'c6h') then 1360 k=0 1361 nir=nc6h 1362 nop=ic6h(2) 1363 do i=1,nir 1364 iclass_dim(i)=ic6h(i+2) 1365 ipointer(i)=ic6h(i+2+nir) 1366 zir(i)=yrc6h(i) 1367 zclass(i)=yc6h(i) 1368 do j=1,nir 1369 k=k+1 1370 chars(k)=chc6h(j,i) 1371 enddo 1372 enddo 1373 goto 10 1374 endif 1375c 1376c 1377 if(zgroup.eq.'c6v') then 1378 k=0 1379 nir=nc6v 1380 nop=ic6v(2) 1381 do i=1,nir 1382 iclass_dim(i)=ic6v(i+2) 1383 ipointer(i)=ic6v(i+2+nir) 1384 zir(i)=yrc6v(i) 1385 zclass(i)=yc6v(i) 1386 do j=1,nir 1387 k=k+1 1388 chars(k)=chc6v(j,i) 1389 enddo 1390 enddo 1391 goto 10 1392 endif 1393c 1394c 1395 if(zgroup.eq.'c7') then 1396 k=0 1397 nir=nc7 1398 nop=ic7(2) 1399 do i=1,nir 1400 iclass_dim(i)=ic7(i+2) 1401 ipointer(i)=ic7(i+2+nir) 1402 zir(i)=yrc7(i) 1403 zclass(i)=yc7(i) 1404 do j=1,nir 1405 k=k+1 1406 chars(k)=chc7(j,i) 1407 enddo 1408 enddo 1409 goto 10 1410 endif 1411c 1412c 1413 if(zgroup.eq.'c7v') then 1414 k=0 1415 nir=nc7v 1416 nop=ic7v(2) 1417 do i=1,nir 1418 iclass_dim(i)=ic7v(i+2) 1419 ipointer(i)=ic7v(i+2+nir) 1420 zir(i)=yrc7v(i) 1421 zclass(i)=yc7v(i) 1422 do j=1,nir 1423 k=k+1 1424 chars(k)=chc7v(j,i) 1425 enddo 1426 enddo 1427 goto 10 1428 endif 1429c 1430c 1431 if(zgroup.eq.'c8') then 1432 k=0 1433 nir=nc8 1434 nop=ic8(2) 1435 do i=1,nir 1436 iclass_dim(i)=ic8(i+2) 1437 ipointer(i)=ic8(i+2+nir) 1438 zir(i)=yrc8(i) 1439 zclass(i)=yc8(i) 1440 do j=1,nir 1441 k=k+1 1442 chars(k)=chc8(j,i) 1443 enddo 1444 enddo 1445 goto 10 1446 endif 1447c 1448c 1449 if(zgroup.eq.'ci') then 1450 k=0 1451 nir=nci 1452 nop=ici(2) 1453 do i=1,nir 1454 iclass_dim(i)=ici(i+2) 1455 ipointer(i)=ici(i+2+nir) 1456 zir(i)=yrci(i) 1457 zclass(i)=yci(i) 1458 do j=1,nir 1459 k=k+1 1460 chars(k)=chci(j,i) 1461 enddo 1462 enddo 1463 goto 10 1464 endif 1465c 1466c 1467 if(zgroup.eq.'cs') then 1468 k=0 1469 nir=ncs 1470 nop=ics(2) 1471 do i=1,nir 1472 iclass_dim(i)=ics(i+2) 1473 ipointer(i)=ics(i+2+nir) 1474 zir(i)=yrcs(i) 1475 zclass(i)=ycs(i) 1476 do j=1,nir 1477 k=k+1 1478 chars(k)=chcs(j,i) 1479 enddo 1480 enddo 1481 goto 10 1482 endif 1483c 1484c 1485 if(zgroup.eq.'d2') then 1486 k=0 1487 nir=nd2 1488 nop=id2(2) 1489 do i=1,nir 1490 iclass_dim(i)=id2(i+2) 1491 ipointer(i)=id2(i+2+nir) 1492 zir(i)=yrd2(i) 1493 zclass(i)=yd2(i) 1494 do j=1,nir 1495 k=k+1 1496 chars(k)=chd2(j,i) 1497 enddo 1498 enddo 1499 goto 10 1500 endif 1501c 1502c 1503 if(zgroup.eq.'d2d') then 1504 k=0 1505 nir=nd2d 1506 nop=id2d(2) 1507 do i=1,nir 1508 iclass_dim(i)=id2d(i+2) 1509 ipointer(i)=id2d(i+2+nir) 1510 zir(i)=yrd2d(i) 1511 zclass(i)=yd2d(i) 1512 do j=1,nir 1513 k=k+1 1514 chars(k)=chd2d(j,i) 1515 enddo 1516 enddo 1517 goto 10 1518 endif 1519c 1520c 1521 if(zgroup.eq.'d2h') then 1522 k=0 1523 nir=nd2h 1524 nop=id2h(2) 1525 do i=1,nir 1526 iclass_dim(i)=id2h(i+2) 1527 ipointer(i)=id2h(i+2+nir) 1528 zir(i)=yrd2h(i) 1529 zclass(i)=yd2h(i) 1530 do j=1,nir 1531 k=k+1 1532 chars(k)=chd2h(j,i) 1533 enddo 1534 enddo 1535 goto 10 1536 endif 1537c 1538c 1539 if(zgroup.eq.'d3') then 1540 k=0 1541 nir=nd3 1542 nop=id3(2) 1543 do i=1,nir 1544 iclass_dim(i)=id3(i+2) 1545 ipointer(i)=id3(i+2+nir) 1546 zir(i)=yrd3(i) 1547 zclass(i)=yd3(i) 1548 do j=1,nir 1549 k=k+1 1550 chars(k)=chd3(j,i) 1551 enddo 1552 enddo 1553 goto 10 1554 endif 1555c 1556c 1557 if(zgroup.eq.'d3d') then 1558 k=0 1559 nir=nd3d 1560 nop=id3d(2) 1561 do i=1,nir 1562 iclass_dim(i)=id3d(i+2) 1563 ipointer(i)=id3d(i+2+nir) 1564 zir(i)=yrd3d(i) 1565 zclass(i)=yd3d(i) 1566 do j=1,nir 1567 k=k+1 1568 chars(k)=chd3d(j,i) 1569 enddo 1570 enddo 1571 goto 10 1572 endif 1573c 1574c 1575 if(zgroup.eq.'d3h') then 1576 k=0 1577 nir=nd3h 1578 nop=id3h(2) 1579 do i=1,nir 1580 iclass_dim(i)=id3h(i+2) 1581 ipointer(i)=id3h(i+2+nir) 1582 zir(i)=yrd3h(i) 1583 zclass(i)=yd3h(i) 1584 do j=1,nir 1585 k=k+1 1586 chars(k)=chd3h(j,i) 1587 enddo 1588 enddo 1589 goto 10 1590 endif 1591c 1592c 1593 if(zgroup.eq.'d4') then 1594 k=0 1595 nir=nd4 1596 nop=id4(2) 1597 do i=1,nir 1598 iclass_dim(i)=id4(i+2) 1599 ipointer(i)=id4(i+2+nir) 1600 zir(i)=yrd4(i) 1601 zclass(i)=yd4(i) 1602 do j=1,nir 1603 k=k+1 1604 chars(k)=chd4(j,i) 1605 enddo 1606 enddo 1607 goto 10 1608 endif 1609c 1610c 1611 if(zgroup.eq.'d4d') then 1612 k=0 1613 nir=nd4d 1614 nop=id4d(2) 1615 do i=1,nir 1616 iclass_dim(i)=id4d(i+2) 1617 ipointer(i)=id4d(i+2+nir) 1618 zir(i)=yrd4d(i) 1619 zclass(i)=yd4d(i) 1620 do j=1,nir 1621 k=k+1 1622 chars(k)=chd4d(j,i) 1623 enddo 1624 enddo 1625 goto 10 1626 endif 1627c 1628c 1629 if(zgroup.eq.'d4h') then 1630 k=0 1631 nir=nd4h 1632 nop=id4h(2) 1633 do i=1,nir 1634 iclass_dim(i)=id4h(i+2) 1635 ipointer(i)=id4h(i+2+nir) 1636 zir(i)=yrd4h(i) 1637 zclass(i)=yd4h(i) 1638 do j=1,nir 1639 k=k+1 1640 chars(k)=chd4h(j,i) 1641 enddo 1642 enddo 1643 goto 10 1644 endif 1645c 1646c 1647 if(zgroup.eq.'d5') then 1648 k=0 1649 nir=nd5 1650 nop=id5(2) 1651 do i=1,nir 1652 iclass_dim(i)=id5(i+2) 1653 ipointer(i)=id5(i+2+nir) 1654 zir(i)=yrd5(i) 1655 zclass(i)=yd5(i) 1656 do j=1,nir 1657 k=k+1 1658 chars(k)=chd5(j,i) 1659 enddo 1660 enddo 1661 goto 10 1662 endif 1663c 1664c 1665 if(zgroup.eq.'d5d') then 1666 k=0 1667 nir=nd5d 1668 nop=id5d(2) 1669 do i=1,nir 1670 iclass_dim(i)=id5d(i+2) 1671 ipointer(i)=id5d(i+2+nir) 1672 zir(i)=yrd5d(i) 1673 zclass(i)=yd5d(i) 1674 do j=1,nir 1675 k=k+1 1676 chars(k)=chd5d(j,i) 1677 enddo 1678 enddo 1679 goto 10 1680 endif 1681c 1682c 1683 if(zgroup.eq.'d5h') then 1684 k=0 1685 nir=nd5h 1686 nop=id5h(2) 1687 do i=1,nir 1688 iclass_dim(i)=id5h(i+2) 1689 ipointer(i)=id5h(i+2+nir) 1690 zir(i)=yrd5h(i) 1691 zclass(i)=yd5h(i) 1692 do j=1,nir 1693 k=k+1 1694 chars(k)=chd5h(j,i) 1695 enddo 1696 enddo 1697 goto 10 1698 endif 1699c 1700c 1701 if(zgroup.eq.'d6') then 1702 k=0 1703 nir=nd6 1704 nop=id6(2) 1705 do i=1,nir 1706 iclass_dim(i)=id6(i+2) 1707 ipointer(i)=id6(i+2+nir) 1708 zir(i)=yrd6(i) 1709 zclass(i)=yd6(i) 1710 do j=1,nir 1711 k=k+1 1712 chars(k)=chd6(j,i) 1713 enddo 1714 enddo 1715 goto 10 1716 endif 1717c 1718c 1719 if(zgroup.eq.'d6d') then 1720 k=0 1721 nir=nd6d 1722 nop=id6d(2) 1723 do i=1,nir 1724 iclass_dim(i)=id6d(i+2) 1725 ipointer(i)=id6d(i+2+nir) 1726 zir(i)=yrd6d(i) 1727 zclass(i)=yd6d(i) 1728 do j=1,nir 1729 k=k+1 1730 chars(k)=chd6d(j,i) 1731 enddo 1732 enddo 1733 goto 10 1734 endif 1735c 1736c 1737 if(zgroup.eq.'d6h') then 1738 k=0 1739 nir=nd6h 1740 nop=id6h(2) 1741 do i=1,nir 1742 iclass_dim(i)=id6h(i+2) 1743 ipointer(i)=id6h(i+2+nir) 1744 zir(i)=yrd6h(i) 1745 zclass(i)=yd6h(i) 1746 do j=1,nir 1747 k=k+1 1748 chars(k)=chd6h(j,i) 1749 enddo 1750 enddo 1751 goto 10 1752 endif 1753c 1754c 1755 if(zgroup.eq.'d8') then 1756 k=0 1757 nir=nd8 1758 nop=id8(2) 1759 do i=1,nir 1760 iclass_dim(i)=id8(i+2) 1761 ipointer(i)=id8(i+2+nir) 1762 zir(i)=yrd8(i) 1763 zclass(i)=yd8(i) 1764 do j=1,nir 1765 k=k+1 1766 chars(k)=chd8(j,i) 1767 enddo 1768 enddo 1769 goto 10 1770 endif 1771c 1772c 1773 if(zgroup.eq.'d8h') then 1774 k=0 1775 nir=nd8h 1776 nop=id8h(2) 1777 do i=1,nir 1778 iclass_dim(i)=id8h(i+2) 1779 ipointer(i)=id8h(i+2+nir) 1780 zir(i)=yrd8h(i) 1781 zclass(i)=yd8h(i) 1782 do j=1,nir 1783 k=k+1 1784 chars(k)=chd8h(j,i) 1785 enddo 1786 enddo 1787 goto 10 1788 endif 1789c 1790c 1791 if(zgroup.eq.'i') then 1792 k=0 1793 nir=ni 1794 nop=ii(2) 1795 do i=1,nir 1796 iclass_dim(i)=ii(i+2) 1797 ipointer(i)=ii(i+2+nir) 1798 zir(i)=yri(i) 1799 zclass(i)=yi(i) 1800 do j=1,nir 1801 k=k+1 1802 chars(k)=chi(j,i) 1803 enddo 1804 enddo 1805 goto 10 1806 endif 1807c 1808c 1809 if(zgroup.eq.'ih') then 1810 k=0 1811 nir=nih 1812 nop=iih(2) 1813 do i=1,nir 1814 iclass_dim(i)=iih(i+2) 1815 ipointer(i)=iih(i+2+nir) 1816 zir(i)=yrih(i) 1817 zclass(i)=yih(i) 1818 do j=1,nir 1819 k=k+1 1820 chars(k)=chih(j,i) 1821 enddo 1822 enddo 1823 goto 10 1824 endif 1825c 1826c 1827 if(zgroup.eq.'o') then 1828 k=0 1829 nir=no 1830 nop=io(2) 1831 do i=1,nir 1832 iclass_dim(i)=io(i+2) 1833 ipointer(i)=io(i+2+nir) 1834 zir(i)=yro(i) 1835 zclass(i)=yo(i) 1836 do j=1,nir 1837 k=k+1 1838 chars(k)=cho(j,i) 1839 enddo 1840 enddo 1841 goto 10 1842 endif 1843c 1844c 1845 if(zgroup.eq.'oh') then 1846 k=0 1847 nir=noh 1848 nop=ioh(2) 1849 do i=1,nir 1850 iclass_dim(i)=ioh(i+2) 1851 ipointer(i)=ioh(i+2+nir) 1852 zir(i)=yroh(i) 1853 zclass(i)=yoh(i) 1854 do j=1,nir 1855 k=k+1 1856 chars(k)=choh(j,i) 1857 enddo 1858 enddo 1859 goto 10 1860 endif 1861c 1862c 1863 if(zgroup.eq.'s2') then 1864 k=0 1865 nir=ns2 1866 nop=is2(2) 1867 do i=1,nir 1868 iclass_dim(i)=is2(i+2) 1869 ipointer(i)=is2(i+2+nir) 1870 zir(i)=yrs2(i) 1871 zclass(i)=ys2(i) 1872 do j=1,nir 1873 k=k+1 1874 chars(k)=chs2(j,i) 1875 enddo 1876 enddo 1877 goto 10 1878 endif 1879c 1880c 1881 if(zgroup.eq.'s4') then 1882 k=0 1883 nir=ns4 1884 nop=is4(2) 1885 do i=1,nir 1886 iclass_dim(i)=is4(i+2) 1887 ipointer(i)=is4(i+2+nir) 1888 zir(i)=yrs4(i) 1889 zclass(i)=ys4(i) 1890 do j=1,nir 1891 k=k+1 1892 chars(k)=chs4(j,i) 1893 enddo 1894 enddo 1895 goto 10 1896 endif 1897c 1898c 1899 if(zgroup.eq.'s6') then 1900 k=0 1901 nir=ns6 1902 nop=is6(2) 1903 do i=1,nir 1904 iclass_dim(i)=is6(i+2) 1905 ipointer(i)=is6(i+2+nir) 1906 zir(i)=yrs6(i) 1907 zclass(i)=ys6(i) 1908 do j=1,nir 1909 k=k+1 1910 chars(k)=chs6(j,i) 1911 enddo 1912 enddo 1913 goto 10 1914 endif 1915c 1916c 1917 if(zgroup.eq.'s8') then 1918 k=0 1919 nir=ns8 1920 nop=is8(2) 1921 do i=1,nir 1922 iclass_dim(i)=is8(i+2) 1923 ipointer(i)=is8(i+2+nir) 1924 zir(i)=yrs8(i) 1925 zclass(i)=ys8(i) 1926 do j=1,nir 1927 k=k+1 1928 chars(k)=chs8(j,i) 1929 enddo 1930 enddo 1931 goto 10 1932 endif 1933c 1934c 1935 if(zgroup.eq.'t') then 1936 k=0 1937 nir=nt 1938 nop=it(2) 1939 do i=1,nir 1940 iclass_dim(i)=it(i+2) 1941 ipointer(i)=it(i+2+nir) 1942 zir(i)=yrt(i) 1943 zclass(i)=yt(i) 1944 do j=1,nir 1945 k=k+1 1946 chars(k)=cht(j,i) 1947 enddo 1948 enddo 1949 goto 10 1950 endif 1951c 1952c 1953 if(zgroup.eq.'td') then 1954 k=0 1955 nir=ntd 1956 nop=itd(2) 1957 do i=1,nir 1958 iclass_dim(i)=itd(i+2) 1959 ipointer(i)=itd(i+2+nir) 1960 zir(i)=yrtd(i) 1961 zclass(i)=ytd(i) 1962 do j=1,nir 1963 k=k+1 1964 chars(k)=chtd(j,i) 1965 enddo 1966 enddo 1967 goto 10 1968 endif 1969c 1970c 1971 if(zgroup.eq.'th') then 1972 k=0 1973 nir=nth 1974 nop=ith(2) 1975 do i=1,nir 1976 iclass_dim(i)=ith(i+2) 1977 ipointer(i)=ith(i+2+nir) 1978 zir(i)=yrth(i) 1979 zclass(i)=yth(i) 1980 do j=1,nir 1981 k=k+1 1982 chars(k)=chth(j,i) 1983 enddo 1984 enddo 1985 goto 10 1986 endif 1987c 1988c here it will come if group was not recognized 1989c 1990 sym_char_table = .false. 1991 return 1992c 1993c here it comes on success 1994c 1995 10 continue 1996 sym_char_table = .true. 1997c 1998c Munge fractional characters to their precise values 1999c 2000 twopi = 2.0d0*4.0d0*atan(1.0d0) 2001 do i = 1, nir*nir 2002c 2003c Integers, rational fractions and square-roots thereof 2004c 2005 do k = 0, 10 2006 do l = 1, 10 2007 dval = dble(k)/dble(l) 2008 dval = sign(dval,chars(i)) 2009 if (abs(chars(i)-dval).lt.0.0006) goto 20 2010 dval = sqrt(abs(dval)) 2011 dval = sign(dval,chars(i)) 2012 if (abs(chars(i)-dval).lt.0.0006) goto 20 2013 enddo 2014 enddo 2015c 2016c Sines and cosines and multiples thereof 2017c 2018 do n = 1, 24 2019 do k = 1, (n-1)/4+1 2020 angle = dble(k)*twopi/dble(n) 2021 do multiple = 1, 2 2022 dval = multiple*sin(angle) 2023 dval = sign(abs(dval),chars(i)) 2024 if (abs(chars(i)-dval).lt.0.0006) goto 20 2025 dval = multiple*cos(angle) 2026 dval = sign(abs(dval),chars(i)) 2027 if (abs(chars(i)-dval).lt.0.0006) goto 20 2028 enddo 2029 enddo 2030 enddo 2031c 2032c Magic numbers ... shouldn't be any? 2033c 2034 write(6,*) chars(i) 2035 call errquit('sym_char_table: unmunged character',i, INPUT_ERR) 2036c 2037 20 chars(i) = dval 2038 enddo 2039c 2040 if (util_print('sym_char_table', print_never)) then 2041 write(6,*) ' sym_char_table ', zname 2042 do i = 0, nir-1 2043 write(6,111) (chars(i*nir+j),j=1,nir) 2044 enddo 2045 111 format(1x,20f10.6) 2046 call util_flush(6) 2047 endif 2048c 2049 if (please_print_ecce) then 2050 please_print_ecce = .false. 2051 call ecce_print1_char('group class names', zclass, nir) 2052 call ecce_print1_char('group irrep names', zir, nir) 2053 endif 2054c 2055 end 2056