-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathfitting.for
executable file
·810 lines (803 loc) · 23.3 KB
/
fitting.for
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
30
31
32
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
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
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
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
C**************************************************************
C
C LOWEST LEVEL ADJUSTMENT TO 0 OPTIONAL
C
C RANK 300-CRYSTAL VERSION
C 300 - MAXIMUM RANK (NEIGEN)
C 300 - MAXIMUM NUMBER OF LEVELS KEPT
C PER SUBMATRIX (MAXKP)
C 40 - MAXIMUM NUMBER OF PARAMETERS (MPAR)
C 40 - MAXIMUM NUMBER OF VARIABLES (NPARAM)
C 6 - MAXIMUM NUMBER OF SUBMATRICES (MR)
C
C INPUT:
C 1 - TITLE 2(10A8)
C 3- 6 NUMBERS EXPECTED
C NUMBER OF SUBMATRICES (MAXSM)
C NUMBER OF PARAMETERS (MAXPAR)
C NUMBER OF ITERATIONS (MAXITR), IF = 0,
C NOT FITTED, NO LEVELS NEEDED
C KEVEC GT 0 FOR VECTORS UNIT 4 IS NEEDED
C NZERO = 1 TO ZERO LOWEST LEVEL
C NOLEV=NO. LEVELS TO PRINT FOR ITER=0
C (IF 0, PRINTS THE SMALLER OF NDIM OR 100)
C 4 - PARAMETERS
C 9 - LEVELS IF MAXITR GT 0
C 10 - -1
C ==================================================
C
integer function fitting()
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 H( 300, 300),EVNAM( 300,6),DERIV( 300,40)
REAL*8 TITLE(20),COEFFN(1000),NEWERR,DETDUM(2)
REAL*8 LEVEL( 300,6),DIFF( 300),EVAL(300),E(300)
REAL*8 A(40,40),ANAM(40,3),PARAM(40),PARLMP(40)
REAL*8 B(40),BB(40),ZW(40),OLDPAR(40)
REAL*4 RATIO(40),COEFFX(2000),BIGEV( 300),SECEV( 300)
REAL*4 RMS(40)
INTEGER MRANK(6),NEVAL(6),INDX(2000),I1EV( 300)
INTEGER I2EV( 300),INERT(3),NEWNO(40),LUMPAR(40)
INTEGER IPVT(40)
C
COMMON/CWRT/COEFFX,INDX,NNT,NCOEFF,KKKDX
C
NEIGEN = 300
MAXKP = 300
MR = 6
MPAR = 40
NPARAM = 40
MLMP = 40
MMM = 0
open(5,FILE='cm3s3.fit',mode='read')
open(6,file='fitout7.fit')
open(16,file='crytapf7s3.dat',mode='read')
open(2,form='unformatted',status='scratch')
open(4,form='unformatted',status='scratch')
open(19,form='unformatted',status='scratch')
open(31,form='unformatted',status='scratch')
READ (5,1000) (TITLE(K),K=1,10)
READ (5,1000) (TITLE(K),K=11,20)
1000 FORMAT (10A8)
WRITE (6, 1003) (TITLE(K),K=1,20)
1003 FORMAT (1H1,10A8/1H ,10A8)
READ (5,*) MAXSM,MAXPAR,MAXITR,KEVEC,NZERO,NOLEV
1001 FORMAT (24I3)
WRITE (6, 1004) MAXSM,MAXPAR,MAXITR
1004 FORMAT (1H0,I3,' SUBMATRICES, ',I6,' PARAMETERS, ',
1' UP TO ',I2,' ITERATIONS'/)
C
C ====================================================
C READ PARAMETERS
C ====================================================
C
CALL RDPAR(MPAR,NPARAM,MLMP,PARAM,PARLMP,
1ANAM,RATIO,NEWNO,LUMPAR,NOVAR,MAXPAR,MAXLMP,MMM)
IF (MMM.GT.0) GO TO 345
NDERIV = NOVAR
IF (MAXLMP.GT.0) NDERIV=NOVAR+1
C
C ====================================================
C READ STATE NAMES AND COEFFICIENTS
C ====================================================
C
CALL RDNMCF(NEIGEN,MPAR,MLMP,H,PARLMP,RATIO,NEWNO,
1LUMPAR,MRANK,MMM,COEFFN,MR,MAXLMP,EVNAM,MAXSM)
IF (MMM.NE.0) GO TO 345
C
C ==================================================
C READ LEVELS
C ===================================================
C
CALL RDLEV4(NEVAL,LEVEL,DEG,NOVAR,MAXKP,
1MRANK,INDLEV,MR,MAXSM,MAXITR,NOLEV)
IF (DEG.GT.0.) GO TO 45
NUMITR = 0
MAXITR = 0
GO TO 58
45 NUMITR = 0
NEWERR = 0.0
Q = NOVAR
Q = Q/DEG
OLDRES = 0.0
50 CONTINUE
NUMITR = NUMITR + 1
IF (NUMITR.GT.MAXITR) GO TO 550
IF (KEVEC.GT.0) REWIND 4
C
C =================================================
C ZERO DERIVATIVE MATRIX
C ============================================
C
RESID = 0.0
DO 55 NP=1,NDERIV
DO 54 NP1=1,NDERIV
54 A(NP,NP1) = 0.0
B(NP) = 0.0
55 BB(NP) = 0.0
58 CONTINUE
C
C =================================================
C MAIN LOOP
C =================================================
C
ADJ = 1000000.
WRITE (6, 1003) (TITLE(I),I=1,20)
IF (NZERO.NE.0) GO TO 59
WRITE (6, 1008) NUMITR
1008 FORMAT (//,25X,'ITERATION NO.',I3/)
WRITE (6, 1009)
1009 FORMAT (1H0,' M N OBS. LEVEL(N) EIGENVALUE(N)',
1' T-W LARGEST EV.COMP. NEXT LGST EV '/1H )
59 DO 400 M=1,MAXSM
WRITE (6, 101)
101 FORMAT (1H )
NEVALM = NEVAL(M)
IF (NEVALM.EQ.0) GO TO 400
C IF NO LEVELS AND MAXITR.GT.0 , OMIT THE SUBMATRIX
C
MDIM = MRANK(M)
C
C =================================================
C FORM ENERGY MATRIX
C =================================================
C
CALL CALC(NEIGEN,NPARAM,COEFFN,PARAM,H,MDIM,MAXLMP)
IF (MDIM.NE.1) GO TO 142
EVAL(1) = H(1,1)
H(1,1) = 1.0D0
H(2,1) = 0.0
GO TO 145
C
C ================================================
C DIAGONALIZE
C CAN KEEP ALL VECTORS
C ================================================
C
142 NVPT = 0
CALL VECTR2(H,EVAL,MDIM,NEVALM,NVPT,MMM,NEIGEN,E)
IF (MMM.EQ.0) GO TO 145
MMM = 142
GO TO 345
145 CONTINUE
IF (KEVEC.NE.0) WRITE (4) ((H(K,I),K=1,MDIM),
1I=1,NEVALM),(EVAL(J),J=1,NEVALM)
C
C FIND TWO LARGEST VECTOR COMPONENTS
C
CALL SORTVC(H,MDIM,NEVALM,I1EV,I2EV,NEIGEN,MAXKP,
1BIGEV,SECEV)
C
RSUM = 0.0
DO 65 I=1,NEVALM
DIFF(I) = 1.
IF (LEVEL(I,M).EQ.1.0) GO TO 65
DIFF(I) = LEVEL(I,M)-EVAL(I)
RSUM = DIFF(I)**2 + RSUM
65 CONTINUE
RESID = RESID + RSUM
IF (NZERO.EQ.0) GO TO 68
IF (EVAL(1).LT.ADJ) ADJ = EVAL(1)
WRITE (19) (EVAL(I),I1EV(I),BIGEV(I),I2EV(I),SECEV(I),
1I=1,NEVALM)
C
C ==================================================
C ADD TO A MATRIX
C ==================================================
C
68 CONTINUE
IF (MAXITR.NE.0) CALL ABCAL4(M,NEIGEN,NPARAM,MAXKP,
1NOVAR ,NEVALM,DERIV,H,A,B,BB,DIFF,LEVEL,MR)
IF (NZERO.NE.0) GO TO 400
!********want to get energy levels directly*****
open(969, file='enlev.txt')
numlev=22
DO 70 I=1,NEVALM
J1EV = I1EV(I)
J2EV = I2EV(I)
WRITE (6, 1010)M,I,LEVEL(I,M),EVAL(I),DIFF(I),I1EV(I),
1BIGEV(I),EVNAM(J1EV,M),J2EV,SECEV(I),EVNAM(J2EV,M)
if(i.lt.numlev) then
write(969,*) i,eval(i)
end if
70 CONTINUE
close(969)
400 CONTINUE
IF (NZERO.EQ.0) GO TO 72
C
REWIND 19
WRITE (6, 1018) NUMITR, ADJ
1018 FORMAT (//50X,'ITERATION NO.',I3/5X,
1'LOWEST LEVEL MADE 0.0 IN PRINTED OUTPUT BY',
21X,'SUBTRACTING ',F12.3//)
WRITE (6, 1009)
!********want to get energy levels directly*****
open(969, file='enlev.txt')
numlev=22
DO 85 M=1,MAXSM
NEVALM = NEVAL(M)
READ (19)(EVAL(I),I1EV(I),BIGEV(I),I2EV(I),SECEV(I),
1I=1,NEVALM)
DO 170 I=1,NEVALM
J1EV = I1EV(I)
J2EV = I2EV(I)
CALCEV = EVAL(I) -ADJ
DIFFX = 1.
IF (LEVEL(I,M).NE.1.) DIFFX = LEVEL(I,M)-CALCEV
WRITE (6, 1010)M,I,LEVEL(I,M),CALCEV,DIFFX,I1EV(I),
1BIGEV(I),EVNAM(J1EV,M),J2EV,SECEV(I),EVNAM(J2EV,M)
if(i.lt.numlev) then
write(969,*) i,calcev
end if
170 CONTINUE
WRITE (6, 101)
85 CONTINUE
close(969)
REWIND 19
72 IF (MAXITR.EQ.0) GO TO 470
REWIND 2
REWIND 31
IF (MAXLMP.GT.0) A(NDERIV,NDERIV) = 1.D0
C
C ================================================
C CALCULATE PARAMETER CHANGES
C =================================================
C
SIGMA = DSQRT(RESID/DEG)
CALL DSICO(A,NPARAM,NDERIV,IPVT,RCOND,ZW)
T = 1.0 + RCOND
IF (T.NE.1.0) GO TO 405
MMM = 405
WRITE (6, 1015) T
GO TO 345
1010 FORMAT (1X,2I3,F12.3,F12.3,F9.3 ,2(1X,I3,1H(,
1F6.3,1H),A8))
1015 FORMAT (1X,' A-MATRIX IS ILL-CONDITIONED, T=',
1E13.6)
405 CALL DSISL(A,NPARAM,NDERIV,IPVT,B)
CALL DSIDI(A,NPARAM,NDERIV,IPVT,DETDUM,INERT,ZW,1)
1050 FORMAT (10E12.4)
OLDERR = NEWERR
DRESID = OLDRES-RESID
OLDRES = RESID
NEWERR = 0.0001 * OLDRES
DO 410 NP=1,NOVAR
OLDPAR(NP) = PARAM(NP)
RMS(NP) = SIGMA*DSQRT(DABS(A(NP,NP )))
PARAM(NP) = OLDPAR(NP) + B(NP)
410 CONTINUE
450 WRITE (6, 1020)NUMITR
1020 FORMAT (///30X,'ITERATION NO. ',I3//)
IF (NUMITR.EQ.1) GO TO 460
IF( DABS(DRESID).LE.NEWERR) WRITE (6, 1021)
1021 FORMAT (32X,'CONVERGED')
IF (NEWERR.GT.OLDERR) WRITE (6, 1022)
1022 FORMAT (32X,' DIVERGED'/)
460 WRITE (6, 1025)OLDRES,DRESID,SIGMA,NOVAR,INDLEV,DEG
1025 FORMAT (1H0,'RESIDUAL=',E13.3,1X,'CHANGE IN RESIDUAL ='
1,E13.3,/1H ,12X,' SIGMA=',E13.3,/1H ,'NO. OF INDEPENDENT ',
2'PARAMETERS =',I4,' NO. OF LEVELS FITTED =',I4,/
3' DEGREES OF FREEDOM =', F5.1)
470 CONTINUE
WRITE (6, 1028)
1028 FORMAT (1H0,' P OLD PARAMETER ERROR(RMS) NAME',
114X,' CHANGE NEW PARAMETER DR/DP'/)
DO 480 NP=1,NOVAR
IF (MAXITR.EQ.0) GO TO 475
WRITE (6, 1030)NP,OLDPAR(NP),RMS(NP),(ANAM(NP,K),K=1,3),
1B(NP),PARAM(NP),BB(NP)
GO TO 480
475 WRITE (6, 1032)NP,PARAM(NP),(ANAM(NP,K1),K1=1,3)
480 CONTINUE
1032 FORMAT (1H ,I4,3X,F12.3,1X,3A6)
1030 FORMAT (1H ,I4,3X,2F12.3,1X,3A6,F9.3,F12.3,3F9.3)
IF (MAXLMP.EQ.0) GO TO 492
WRITE (6, 1034)
1034 FORMAT (1H0,' LUMPED PARAMETERS')
DO 490 I=1,MAXLMP
490 WRITE (6, 1032)LUMPAR(I),PARLMP(I)
492 CONTINUE
IF (KEVEC.EQ.0) GO TO 500
C
C =================================================
C PRINT ALL VECTOR COMPONENTS
C ================================================
C
CALL PRTV4(MAXSM,NEVAL,MRANK,NEIGEN,H,EVAL,EVNAM,MR,ADJ)
500 CONTINUE
IF (MAXITR.EQ.0) GO TO 550
IF (DABS(DRESID).LT.NEWERR) GO TO 550
GO TO 50
345 WRITE (6, 1345) MMM
1345 FORMAT (1X, 'ERROR AT ',I6)
550 REWIND 16
fitting=1
return
END
C
C ------
C
SUBROUTINE RDPAR(MPAR,NPARAM,MLMP,PARAM,PARLMP,
1ANAM,RATIO,NEWNO,LUMPAR,NDERIV,MAXPAR,MAXLMP,MMM)
C
C ===============================================
C READ PARAMETERS--OCT. 1998
C IF TOO MANY LUMPED PARAMETERS, THE
C EXTRA ARE VARIED
C IF TOO MANY VARIABLES, THE EXTRA
C ARE FIXED
C IF PARAMETER IS IN RATIO TO A FIXED
C PARAMETER IT IS FIXED
C RATIO MAY BE READ IN IN COL 10-15 AS WELL
C AS IN COLUMN 46-54
C
C ================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 PARAM(NPARAM),PARLMP(MLMP),ANAM(NPARAM,3)
REAL*4 RATIO(MPAR),RTO,RT1
INTEGER NEWNO(MPAR),LUMPAR(MLMP)
I = 1
J = 1
MAXLMP = 0
DO 20 IP=1,MAXPAR
READ (5,1200) NP,IVAR,NP1,RT1,PARM,TNAM1,TNAM2,TNAM3,RTO
WRITE (6, 1201) NP,IVAR,NP1,RT1, PARM,TNAM1,TNAM2,TNAM3,RTO
1200 FORMAT (3I3,F6.3,F11.3,1X,3A6,F8.5)
1201 FORMAT (1X,3I3,F6.3,F11.3,1X,3A6,F8.5)
RATIO(NP) = 1.
IF (IVAR.EQ.0) GO TO 18
IF (IVAR.EQ.2) GO TO 15
IF (IVAR.EQ.1) GO TO 10
IVAR = 0
GO TO 18
10 IF (I.GT.MPAR) GO TO 18
NEWNO(NP) = I
PARAM(I) = PARM
!*********write parameters********
! open(968,file='my.txt')
! open(967,file='mypar.txt')
! read(967,*) i,param(i)
! write(968,*) i, param(i)
! close(968)
ANAM(I,1) = TNAM1
ANAM(I,2) = TNAM2
ANAM(I,3) = TNAM3
I = I + 1
GO TO 20
15 NEWNO(NP) = NEWNO(NP1)
IF (NEWNO(NP1).EQ.0) GO TO 18
RATIO(NP) = RT1
IF (RT1.EQ.0.) RATIO(NP) = RTO
IF (RATIO(NP).EQ.0.) RATIO(NP) = 1.
GO TO 20
18 IF (J.LE.MLMP) GO TO 19
IF (I.LE.MPAR) GO TO 10
WRITE (6, 1202)
1202 FORMAT (1X,' TOO MANY PARAMETERS')
MMM = 200
RETURN
19 CONTINUE
LUMPAR(J) = NP
PARLMP(J) = PARM
NEWNO(NP) = 0
J = J + 1
20 CONTINUE
MAXLMP = J-1
NDERIV = I-1
WRITE (6, 1205) MAXPAR,NDERIV
1205 FORMAT (1H0,I6,' PARAMETERS ARE READ',I6,' ARE FREE')
WRITE (6, 1210)
1210 FORMAT (1H0,1X,' VARIABLE PARAMETERS'/1X,
1' NO. NEWNO PARAMETER RATIO')
DO 35 I=1,MAXPAR
IF (NEWNO(I).EQ.0) GO TO 35
J = NEWNO(I)
WRITE (6, 1215) I,NEWNO(I),PARAM(J),RATIO(I)
1215 FORMAT (1X,I3,I5,F12.3,F6.3)
35 CONTINUE
IF (MAXLMP.EQ.0) GO TO 45
WRITE (6, 1220)
1220 FORMAT (1H0,1X,' LUMPED PARAMETERS')
DO 40 I=1,MAXLMP
WRITE (6, 1225) LUMPAR(I),I,PARLMP(I)
1225 FORMAT (1X,2I3,F12.3)
40 CONTINUE
45 CONTINUE
RETURN
END
C
C ------
C
SUBROUTINE RDNMCF(NEIGEN,MPAR,MLMP,H,PARLMP,RATIO,
1NEWNO,LUMPAR,MRANK,MMM,COEFFN,MR,MAXLMP,EVNAM,MAXSM)
C
C ====================================================
C VERSION RD16
C
C READ STATE NAMES
C READ COEFFICIENTS, LUMP AS NOTED
C RD16 TO READ COEFF IN 4(I9,F11.6) FORMAT
C WRITE ON 2 FOR ENERGY MATRIX
C WRITE ON 31 FOR DERIVATIVES
C ====================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 H(NEIGEN,NEIGEN),PARLMP(MLMP),COEFFN(1000)
REAL*4 RATIO(MPAR),COEFFX(2000)
INTEGER INDX(2000),NEWNO(MPAR),MRANK(MR)
DIMENSION LUMPAR(MLMP),EVNAM(NEIGEN,MR),AME(4),NAJ(4)
DIMENSION NAI(4),NANP(4)
COMMON/CWRT/COEFFX,INDX,NNT,NCOEFF,KKKDX
NNT = 0
DO 200 M=1,MAXSM
NUMBER = 0
NCOEFF = 0
WRITE (6, 1010)
1010 FORMAT (1H0,60(1H-))
KKKDX = 1
READ (16,1030) M1,MDIM
1030 FORMAT (3I8)
MRANK(M) = MDIM
DO 20 I=1,MDIM
DO 18 J=I,MDIM
18 H(I,J) = 0.0
20 CONTINUE
C
C READ STATE NAMES
C
READ (16,1110) (EVNAM(I,M),I=1,MDIM)
1110 FORMAT (6(A8,4X))
22 READ (16 ,1035)(NANP(LX),NAI(LX),NAJ(LX),AME(LX),LX=1,4)
1035 FORMAT (4(3I3,F11.6))
DO 48 LX=1,4
NP = NANP(LX)
IF (NP.EQ.0) GO TO 60
I = NAI(LX)
J = NAJ(LX)
IF (NEWNO(NP).GT.0) GO TO 45
DO 42 K1=1,MAXLMP
IF (NP.EQ.LUMPAR(K1)) GO TO 44
42 CONTINUE
MMM = 2042
WRITE (6, 1024) NP
1024 FORMAT (1X,'ERROR IN COEFFICIENT ',I6)
RETURN
44 H(I,J) = H(I,J) + PARLMP(K1)*AME(LX)
GO TO 48
45 NCOEFF = NCOEFF + 1
COEFFX(NCOEFF) = AME(LX)*RATIO(NP)
INDX(NCOEFF) = (I + 1000*NEWNO(NP))*1000+J
IF (NCOEFF.EQ.2000) CALL WRIT1(M,MDIM)
48 CONTINUE
GO TO 22
60 KKKDX = 0
CALL WRIT1(M,MDIM)
C PUT LUMPED VALUES ON UNIT 2
NTX = 0
IF (MAXLMP.EQ.0) GO TO 199
KKKDX = 1
DO 70 I=1,MDIM
DO 68 J=I,MDIM
IF (DABS(H(I,J)).LT.0.00001) GO TO 68
NCOEFF = NCOEFF + 1
COEFFN(NCOEFF) = H(I,J)
INDX(NCOEFF) = J + 1000*I
IF (NCOEFF.LT.1000) GO TO 68
WRITE (2) M,MDIM,NCOEFF,KKKDX,(COEFFN(LX),INDX(LX),
1LX=1,NCOEFF)
NTX = NTX + NCOEFF
NCOEFF = 0
68 CONTINUE
70 CONTINUE
IF (NCOEFF.NE.0) GO TO 75
NCOEFF = 1
COEFFN(1) = 0.0
INDX(1) = 1001*MDIM
75 CONTINUE
KKKDX = 0
WRITE (2) M,MDIM,NCOEFF,KKKDX,(COEFFN(LX),INDX(LX),
1LX=1,NCOEFF)
199 CONTINUE
NTX = NTX + NCOEFF
WRITE (6, 1015) M,MDIM,NNT,NTX
1015 FORMAT (/1X,' MATRIX ',I3,' (RANK ',I4,'), VARIABLE COEFF=',
1I8,' CONSTANT COEFF=',I8/)
200 CONTINUE
WRITE (6, 2000)
2000 FORMAT (1H0,' COEFFICIENTS READ')
REWIND 2
REWIND 31
RETURN
END
C
C ------
C
SUBROUTINE RDLEV4(NEVAL,LEVEL,DEG,NDERIV,MAXKP,
1MRANK,INDLEV,MR,MAXSM,MAXITR,NOLEV)
C
C ======================================================
C READ LEVELS
C ======================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 LEVEL(MAXKP,MR),LEV
INTEGER NEVAL(MR),MRANK(MR)
DEG = 0.0
INDLEV = 0
IF (NOLEV.EQ.0) NOLEV=100
IF (MAXITR.EQ.0) GO TO 40
DO 20 M=1,MAXSM
20 NEVAL(M) = 0
M = 0
25 READ (5,1006) M1,LEV
1006 FORMAT (I3,3X,F12.1,4X,2A8)
IF (M1.LE.-1) GO TO 30
C NOTE CHANGE TO PERMIT INCORRECT SUBMATRIX NUMBER IF IT IS
C LESS THAN PRESENT
IF (M1.LE.M) GO TO 28
M = M1
I = 0
28 NEVAL(M) = NEVAL(M) + 1
I = I + 1
LEVEL(I,M) = LEV
GO TO 25
30 DO 35 M=1,MAXSM
NEVALM = NEVAL(M)
IF (NEVALM.EQ.0) GO TO 35
INDLEV = INDLEV + NEVALM
DO 34 I=1,NEVALM
IF (LEVEL(I,M).EQ.1.0) INDLEV = INDLEV-1
34 CONTINUE
35 CONTINUE
DEG = INDLEV-NDERIV
IF (DEG.LE.0) MAXITR = 0
RETURN
40 DO 45 M=1,MAXSM
NEVAL(M) = MRANK(M)
IF (MRANK(M).GT.NOLEV) NEVAL(M) =NOLEV
ND = NEVAL(M)
DO 42 I=1,ND
LEVEL(I,M) = 1.
42 CONTINUE
45 CONTINUE
RETURN
END
C
C ------
C
SUBROUTINE CALC(NEIGEN,NPARAM,COEFFN,PARAM,H,
1MDIM,MAXLMP)
C
C ================================================
C FORM ENERGY MATRIX
C ================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 H(NEIGEN,NEIGEN),PARAM(NPARAM),COEFFN(1000)
REAL*4 COEFFX(2000)
INTEGER INDX(2000)
COMMON/CWRT/COEFFX,INDX,NNT,NCOEFF,KKKDX
DO 20 I=1,MDIM
DO 19 J=1,I
19 H(I,J) = 0.0
20 CONTINUE
25 READ (2) M1,MD,NCOEFF,KKKD,(COEFFX(LX),INDX(LX),
1LX=1,NCOEFF)
DO 30 IAT=1,NCOEFF
NP = INDX(IAT)/1000000
K1 = INDX(IAT)-1000000*NP
J = K1/1000
I = K1-1000*J
H(I,J) = H(I,J) + COEFFX(IAT)*PARAM(NP)
30 CONTINUE
IF (KKKD.GT.0) GO TO 25
C PUT IN CONSTANT TERMS
IF (MAXLMP.EQ.0) GO TO 36
33 READ (2) M1,MD,NCOEFF,KKKD,(COEFFN(LX),INDX(LX),
1LX=1,NCOEFF)
DO 35 LX=1,NCOEFF
J = INDX(LX)/1000
I = INDX(LX)-1000*J
H(I,J) = H(I,J) + COEFFN(LX)
35 CONTINUE
IF (KKKD.NE.0) GO TO 33
36 CONTINUE
RETURN
END
C
C ------
C
SUBROUTINE VECTR2(H,EVAL,ND,NKP,NVPT,MMM,NEIGEN,E)
C
C ==================================================
C CALCULATE EIGENVECTORS AND EIGENVALUES
C ALL VECTORS CALCULATED
C ND = DIMENSION
C NKP=NUMBER DESIRED TO KEEP
C NVPT=1 FOR PRINTING LARGEST VECTOR
C COMPONENT
C ===================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION H(NEIGEN,NEIGEN),EVAL(NEIGEN),E(NEIGEN)
CALL TRED2(NEIGEN,ND,H,EVAL,E,H)
CALL TQL2(NEIGEN,ND,EVAL,E,H,IERR)
IF (IERR.EQ.0) GO TO 10
5 WRITE (6, 1012) IERR
MMM = 5
RETURN
10 IF (NVPT.EQ.0) GO TO 30
WRITE (6, 1010)
DO 25 I=1,NKP
MM = 1
TM = DABS(H(1,I))
DO 20 J=2,ND
IF ((DABS(H(J,I))-TM).LE.0.01) GO TO 20
MM = J
TM = DABS(H(J,I))
20 CONTINUE
WRITE (6, 1020) I,EVAL(I),MM,H(MM,I)
25 CONTINUE
WRITE (6, 101)
30 CONTINUE
101 FORMAT (1H )
1010 FORMAT (1X,' VECTORS CALCULAATED')
1012 FORMAT (1X,' ERROR IN TQL2, CODE = ',I5)
1020 FORMAT (I6,F12.2,I6,F12.8)
RETURN
END
C
C ------
C
SUBROUTINE SORTVC(H,MDIM,NEVALM,I1EV,I2EV,
1NEIGEN,MAXKP,BIGEV,SECEV)
C
C ===============================================
C FIND TWO LARGEST VECTOR
C COMPONENTS
C ===============================================
C
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION H(NEIGEN,NEIGEN),I1EV(MAXKP),I2EV(MAXKP)
REAL*4 BIGEV(MAXKP),SECEV(MAXKP)
DO 150 I=1,NEVALM
BIGGST = 0.0
BIGGA = DABS(BIGGST)
SECOND = 0.0
SECA = DABS(SECOND)
I1EV(I) = 0
DO 148 K=1,MDIM
TESTEV = DABS(H(K,I))
IF (BIGGA.GE.TESTEV) GO TO 146
SECOND = BIGGST
SECA = DABS(SECOND)
I2EV(I) = I1EV(I)
BIGGST = H(K,I)
BIGGA = DABS(BIGGST)
I1EV(I) = K
GO TO 148
146 IF (SECA.GE.TESTEV) GO TO 148
SECOND = H(K,I)
SECA = DABS(SECOND)
I2EV(I) = K
148 CONTINUE
BIGEV(I) = BIGGST
SECEV(I) = SECOND
150 CONTINUE
RETURN
END
C
C ------
C
SUBROUTINE ABCAL4(M,NEIGEN,NPARAM,MAXKP,NDERIV,NEVALM,
1DERIV,Z,A,B,BB,DIFF,LEVEL,MR)
C
C ======================================================
C ACCUMULATE DERIV**2 IN 'A' MATRIX
C ACCUMULATE B AND BB VECTORS
C ======================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
REAL*8 LEVEL(MAXKP,MR),DERIV(NEIGEN,NPARAM),Z(NEIGEN,
1NEIGEN),A(NPARAM,NPARAM),B(NPARAM),BB(NPARAM),
2DIFF(MAXKP)
REAL*4 COEFFX(2000)
INTEGER INDX(2000)
COMMON/CWRT/COEFFX,INDX,NNT,NCOEFF,KKKDX
DO 20 I=1,NEVALM
DO 18 J=1,NDERIV
18 DERIV(I,J) = 0.0
20 CONTINUE
75 READ (31) M1,MD,NCOEFF,KKKD,(COEFFX(LX),
1INDX(LX),LX=1,NCOEFF)
DO 78 LX=1,NCOEFF
NP = INDX(LX)/1000000
K1 = INDX(LX) -1000000*NP
I = K1/1000
K = K1-1000*I
FAC = 1.
IF (I.NE.K) FAC = 2.
DO 76 J=1,NEVALM
76 DERIV (J,NP) = DERIV(J,NP) + Z(I,J)*Z(K,J)*
1COEFFX(LX)*FAC
78 CONTINUE
IF (KKKD.NE.0) GO TO 75
DO 82 NP1=1,NDERIV
DO 85 NP=1,NDERIV
ATEMP = 0.0
DO 80 J=1,NEVALM
IF (LEVEL(J,M).EQ.1.0) GOTO 80
ATEMP = ATEMP + DERIV(J,NP)*DERIV(J,NP1)
80 CONTINUE
A(NP,NP1) = A(NP,NP1) + ATEMP
85 CONTINUE
82 CONTINUE
DO 90 NP=1,NDERIV
BTEMP = 0.0
DO 88 J=1,NEVALM
IF (LEVEL(J,M).EQ.1.0) GO TO 88
BTEMP = DERIV(J,NP)*DIFF(J) + BTEMP
88 CONTINUE
B(NP) = B(NP) + BTEMP
BB(NP) = B(NP)
90 CONTINUE
RETURN
END
C
C ------
C
SUBROUTINE WRIT1(M,MDIM)
C
C ===================================================
C WRITE MATRIX ELEMENTS ON UNITS 2 AND 31
C ===================================================
C
REAL*4 COEFFX(2000)
DIMENSION INDX(2000)
COMMON/CWRT/COEFFX,INDX,NNT,NCOEFF,KKKD
NNT = NNT + NCOEFF
WRITE (2) M,MDIM,NCOEFF,KKKD,(COEFFX(LX),INDX(LX),
1LX=1,NCOEFF)
WRITE (31) M,MDIM,NCOEFF,KKKD,(COEFFX(LX),INDX(LX),
1LX=1,NCOEFF)
NCOEFF = 0
RETURN
END
C
C ------
C
SUBROUTINE PRTV4(MAXSM,NEVAL,MRANK,NEIGEN,Z,EVAL,
1EVNAM,MR,ADJ)
C
C ====================================================
C PRINT COMPLETE VECTORS
C ====================================================
C
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION Z(NEIGEN,NEIGEN),EVAL(NEIGEN),EVNAM(NEIGEN,MR)
DIMENSION MRANK(MR),NEVAL(MR)
REWIND 4
DO 50 M=1,MAXSM
WRITE (6, 1005) M
NEVALM=NEVAL(M)
MDIM = MRANK(M)
READ (4) ((Z(K,I),K=1,MDIM),I=1,NEVALM),(EVAL(I1),
1I1=1,NEVALM)
DO 10 I=1,NEVALM
10 EVAL(I) = EVAL(I) -ADJ
DO 40 K=1,NEVALM,10
KK = K + 9
IF (KK.GT.NEVALM) KK = NEVALM
WRITE (6, 1006) (EVAL(I),I=K,KK)
DO 35 J=1,MDIM
WRITE (6, 1007) EVNAM(J,M),(Z(J,I),I=K,KK)
35 CONTINUE
40 CONTINUE
50 CONTINUE
REWIND 4
1005 FORMAT (1H0,132(1H-)/1H0,40X,'EIGENVECTORS, SUBMATRIX',
1I3/)
1006 FORMAT (/11X,10(1X,F9.2,1X)/)
1007 FORMAT (1X,A8,1X,10F11.7)
RETURN
END