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Re: Orbitals sorting with firefly

Pavlo Solntsev
pavlo.solntsev@gmail.com


You read 411 orbitals but want to order some orbitals beyond this scope (475). To to be consistent.

-Pavlo.



On Sat Sep 27 '14 3:19am, alex wrote
------------------------------------
>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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