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Orbitals sorting with firefly

alex
yakovenko.alexander@gmail.com


Hello experienced ffly users and developers,
I have encountered an (insolvable) problem when tried to sort my orbitals with J/IORDER. The details make the letter slightly longer as an average posts but should give the details.
The goal of sorting is to get the sequence of orbitals:
| 32 |  30 | 104 | 123 | 119 | 477 | 475 | orbital_id
|116 | 117 | 118 | 119 | 120 | 121 | 122 | position

Trivial, right? I've started with direct approach:
The input:
$GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
JORDER(1)=-32  JORDER(2)=-30  JORDER(3)=-104 JORDER(4)=-122
JORDER(5)=-119 JORDER(6)=-477 JORDER(7)=-475
IORDER(116)=-1  IORDER(117)=-2  IORDER(118)=-3 IORDER(119)=-4
IORDER(120)=-5 IORDER(121)=-6 IORDER(122)=-7
       $END
But...
The output:
-----------------------------CITATION-------------------------------------------
495. BD*( 1) O 38- H 42        0.00546
496. BD*( 1) O 39- H 46        0.00323
497. BD*( 1) O 40- H 48        0.00793
         -------------------------------
                Total Lewis   90.94616  ( 98.9065%)
          Valence non-Lewis    0.84649  (  0.9206%)
          Rydberg non-Lewis    0.15902  (  0.1729%)
         -------------------------------
              Total unit  6   91.95167  (100.0000%)
             Charge unit  6    0.04833
......END OF NBO ANALYSIS......

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =     33.88 ,  TOTAL =    58877.8 SECONDS (  981.3 MIN)
WALL CLOCK TIME:   STEP =     33.89 ,  TOTAL =    58409.0 SECONDS (  973.5 MIN)
CPU UTILIZATION:   STEP =     99.96%,  TOTAL =     100.80%

AN INPUT FILE FOR -PLTORB- HAS BEEN PUNCHED.
AN INPUT FILE FOR -MOLPLT- HAS BEEN PUNCHED.

                        OVERALL  TIMING  STATISTICS:
GLOBAL CPU TIME ELAPSED      =    919043.2 SECONDS ( 15317.4 MIN)
NODE 0 WALL CLOCK TIME       =     58409.0 SECONDS (   973.5 MIN)
JOB CPU UTILIZATION:   TOTAL =   1573.46%, PER NODE AVERAGE =     98.34%

    7058801 WORDS OF    DYNAMIC MEMORY USED
    4296506 BYTES OF    HEAP MEMORY    USED,      310536 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY  2:30:17 26-SEP-2014

--------------------------END OF CITATION--------------------------------------

Hmm, something is wrong... but what was that??? Maybe the J/IORDER scheme doesn't work for nontrivial rearrangements?
If so lets try to order orbitals through IORDER only
The input:

$GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
IORDER(116)=-32  IORDER(117)=-30  IORDER(118)=-104
IORDER(119)=123,119,120,121,122
IORDER(121)=-477 IORDER(122)=-475
       $END
However,
The output:
-----------------------------CITATION-------------------------------------------
CONDITION NUMBER OF OVERLAP MATRIX IS:  3.70060515E+00
**** ERROR, ORBITAL 120 IS MISSING FROM REORDERING INSTRUCTIONS
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25
  26  27  28  29 117  31 116  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
 101 102 103 118 105 106 107 108 109 110 111 112 113 114 115  32  30 104 123 119 477 475 122 124 125
 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175
 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225
 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250
 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275
 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325
 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400
 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425
 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450
 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 122
 476 121 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497
SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
ARE TRYING TO DO EXCITED STATE H ATOMS.  IN SUCH A
CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.

ADDRESS 0x0913C685 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      0.90 ,  TOTAL =        4.1 SECONDS (    0.1 MIN)
WALL CLOCK TIME:   STEP =      1.18 ,  TOTAL =        4.2 SECONDS (    0.1 MIN)
CPU UTILIZATION:   STEP =     76.03%,  TOTAL =      97.98%

    4141514 WORDS OF    DYNAMIC MEMORY USED
    4137453 BYTES OF    HEAP MEMORY    USED,      185302 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 16:20:48 26-SEP-2014
--------------------------END OF CITATION--------------------------------------

Hmm, sorting of the active space is fine but # 120 is really lost. Maybe the order of the instructions shouldn't be mixed?
The input:
$GUESS KDIAG=0 GUESS=MOREAD NORB=411 ASIS=.F. PRTMO=.T. NORDER=1
IORDER(116)=-32  IORDER(117)=-30  IORDER(118)=-104
IORDER(120)=-477 IORDER(122)=-475
IORDER(119)=123,119,120,477,475
       $END

The output:
-----------------------------CITATION-------------------------------------------
CONDITION NUMBER OF OVERLAP MATRIX IS:  3.70060515E+00
**** ERROR, ORBITAL 121 IS MISSING FROM REORDERING INSTRUCTIONS
   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25
  26  27  28  29 117  31 116  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
 101 102 103 118 105 106 107 108 109 110 111 112 113 114 115  32  30 104 123 119 120 477 475 124 125
 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175
 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225
 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250
 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275
 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300
 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325
 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400
 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425
 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450
 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475
 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497
SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
ARE TRYING TO DO EXCITED STATE H ATOMS.  IN SUCH A
CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.

ADDRESS 0x0913C685 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      0.67 ,  TOTAL =        2.9 SECONDS (    0.0 MIN)
WALL CLOCK TIME:   STEP =      0.99 ,  TOTAL =        3.0 SECONDS (    0.1 MIN)
CPU UTILIZATION:   STEP =     68.01%,  TOTAL =      96.64%

    4141514 WORDS OF    DYNAMIC MEMORY USED
    4137453 BYTES OF    HEAP MEMORY    USED,      185302 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 16:25:01 26-SEP-2014
--------------------------END OF CITATION--------------------------------------

Nope, I am giving up here because it looks like ffly doesn't care about the order of the sorting instructions which makes the task unsolvable other as enumeration things in 119-477 row. I didn't tried this way because it is not very positive experience. Moreover there should be a limit of ordering instructions which can be easily exceeded if approach the problem in 'ENUMERATION' way.
So maybe one can help with the sorting? Any ideas of how to carry it out?

Thanks,
Alex


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