-
Notifications
You must be signed in to change notification settings - Fork 0
/
shadow_preprocessors.F90
2545 lines (2381 loc) · 81.7 KB
/
shadow_preprocessors.F90
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
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
!----
!----
!---- MODULE: shadow_PreProcessors
!----
!---- Preprocessors for Shadow
!---- Contains:
!----
!----
!----
!---- Example of usage:
!----
!----
Module shadow_PreProcessors
!---- Use Modules ----!
use stringio
use shadow_math, only : ibcccu, ibcdcu
use shadow_globaldefinitions
!---- Variables ----!
implicit none
! these variables are used by pre_mlayer
!COMMON /OPCON / ISTART,IFINAL
!COMMON /DAT / ENER(420),DELTA(420),BETA(420)
real(kind=skr),dimension(420) :: ENER,DELTA,BETA
integer(kind=ski) :: ISTART,IFINAL
!---- Everything is private unless explicitly made public ----!
private
!---- List of public functions ----!
! public ::
!---- List of public overloaded functions ----!
!---- List of public subroutines ----!
public :: presurface
public :: prerefl,pre_mlayer,grade_mlayer,bragg,jntpscalc
! to create optical library files
public :: genlib, WriteF12LibIndex
!---- List of private functions ----!
!---- List of private subroutines ----!
!---- Definitions ----!
!---- Interfaces ----!
Contains
!
!---- Routines ----!
!
!C+++
!C PROGRAM PRESURFACE
!C
!C PURPOSE To compute a bi-cubic spline fitting a user
!C supplied surface
!C
!C INPUT A file containing the surface specification, in
!C the format:
!C Nx, Ny
!C Y(1),...,Y(Ny)
!C X(1),Z(1,1),...,Z(1,Ny)
!C .....
!C X(Nx),Z(Nx,1),...,Z(Nx,Ny)
!C
!C Output A file containing the spline array prepared by
!C IMSL function IBCCCU
!C---
SUBROUTINE PRESURFACE
implicit none
character(len=sklen) :: inFile,outFile
!C The dimensions of WK should be 2*NX*NY + 2*MAX(NX,NY). If so, the
!C size of WK for NX=101, NY=101 should be 20604 *not* 20602 as above.
!C Below I have used the correct formula and have dimensioned WK for 501
!C points, as I have CSPL, X, Y, and Z.
real(kind=skr),dimension(:),allocatable :: WK
real(kind=skr),dimension(:,:,:,:),allocatable :: CSPL
integer(kind=ski) :: iErr,iWhat,nx,ny,i,j,iEr,ic,nw,iTmp
! todo: by now, only allocatable in Y direction. To continue with X
! (problema in calling imsl stuff...)
real(kind=skr),dimension(501) :: X
real(kind=skr),dimension(:,:),allocatable :: Z
!real(kind=skr),dimension(:),allocatable :: X,Y
real(kind=skr),dimension(:),allocatable :: Y
1 INFILE = RSTRING ('File containing the surface mesh ? ')
OPEN (20, FILE=INFILE, STATUS='OLD', IOSTAT = IERR)
IF (IERR.NE.0) THEN
WRITE(6,*)'Cannot access ',INFILE
IWHAT = IYES ('Retry ? ')
IF (IWHAT.EQ.1) GOTO 1
STOP
END IF
READ (20,*) NX, NY
IF (NX.LT.4.OR.NY.LT.4) THEN
WRITE(6,*)'Not enough points to define arrays. Must be at',&
' least 4 points in each direction.'
STOP 'Please retry with larger arrays.'
END IF
IF (NX.GT.501) THEN
WRITE(6,*)'Arrays X too large: '
WRITE(6,*)'Maximum allowed is 501 points in X, unlimited in Y.'
STOP 'Please retry with smaller arrays.'
END IF
nw = 2*501*ny+2*max(501,ny)
allocate(Z(501,NY))
allocate(Y(NY))
allocate(CSPL(2,501,2,NY))
allocate(WK(nw))
ic = 1+max(501,ny)
WRITE(6,*)'Setting up ',NX,' by ',NY,' array.'
!C
!C Reads in Y array
!C
READ (20,*) (Y(I),I=1,NY)
!C
!C Now read X and Z arrays
!C
DO I=1,NX
READ (20,*) X(I),(Z(I,J),J=1,NY)
END DO
WRITE(6,*)'Array read correctly. Compute spline.'
!C
!C Call IMSL routine to compute spline. Now use 501 points instead of 101.
!C
iTmp = 501
CALL IBCCCU ( Z, X, NX, Y, NY, CSPL, iTmp, WK, IER)
IF (IER.EQ.132) THEN
WRITE(6,*)'The X and/or Y array are/is not ordered properly.'
WRITE(6,*)'Please check data in ',INFILE
STOP
END IF
WRITE(6,*)'Spline succesfully completed.'
OUTFILE = RSTRING ('Please enter file-name for storage: ')
OPEN (20, FILE=OUTFILE, STATUS='UNKNOWN', FORM='UNFORMATTED')
REWIND (20)
WRITE (20) NX, NY
WRITE (20) X,Y
WRITE (20) CSPL
CLOSE (20)
WRITE(6,*)'Task completed. Spline stored in ',OUTFILE
RETURN
END SUBROUTINE PreSurface
!
! Optics preprocessors
!
!C+++
!C SUBROUTINE OPT_ELE
!C
!C Purpose Returns alpha and gamma for an element
!C
!C---
SUBROUTINE OPT_ELE (RF1,RF2,ENERGY,DENSITY)
real(kind=skr) :: ATWT,RMU,EMF,DENSITY
real(kind=skr),dimension(420) :: ENERGY,RF1,RF2
real(kind=skr) :: avog,atoms
integer(kind=ski) :: NUMBER1
integer(kind=ski) :: i
character(len=2) :: ELEMENT
! DATA AVOG / 6.022098E+23 /
AVOG = 6.02214129E+23
ELEMENT = RSTRING('Enter atomic symbol (capitalized) : ')
!** Get the data
CALL READLIB(ELEMENT,NUMBER1,ATWT,RMU,EMF,ENERGY,RF1,RF2)
!** Computes atomic concentration
ATOMS = DENSITY/ATWT*AVOG
!C
!C Return the scattering factor weighed by atomic concentration.
!C
DO 12 I = 1, 420
RF1(I) = ATOMS*RF1(I)
12 CONTINUE
DO 13 I = 1, 420
RF2(I) = ATOMS*RF2(I)
13 CONTINUE
RETURN
END SUBROUTINE OPT_ELE
!C+++
!C SUBROUTINE OPT_COM
!C
!C---
SUBROUTINE OPT_COM (RF1,RF2,ENERGY,DENSITY)
real(kind=skr) :: ATWT,RMU,EMF,DENSITY
real(kind=skr),dimension(420) :: RF1,RF2,ENERGY
integer(kind=ski),dimension(5) :: IREL
integer(kind=ski) :: i,nAtoms,nTot
real(kind=skr) :: rMol,rMolec,at1,at2,at3,at4,at5,f1,f2
integer(kind=ski) :: NUMBER1
integer(kind=ski),dimension(5) :: NATOM
CHARACTER(len=2),dimension(5) :: ELEMENT
CHARACTER(len=2) :: ELE
real(kind=skr),dimension(420) :: OUTFIL11,OUTFIL12
real(kind=skr),dimension(420) :: OUTFIL21,OUTFIL22
real(kind=skr),dimension(420) :: OUTFIL31,OUTFIL32
real(kind=skr),dimension(420) :: OUTFIL41,OUTFIL42
real(kind=skr),dimension(420) :: OUTFIL51,OUTFIL52
real(kind=skr),dimension(5) :: AT,RREL
real(kind=skr) :: avog
!AVOG= 6.022098E+23
AVOG = 6.02214129E+23
DO 14 I = 1,5
IREL(I) = 0
RREL(I) = 0.0
14 CONTINUE
WRITE(6,*) 'The program is setup to compute optical constants',&
' of compounds with up to 5 elements.'
NATOMS = IRINT('How many atomic species : ')
NTOT = 0
WRITE(6,*) 'H2O would be: H, 2 and O, 1.'
DO 16 I = 1,NATOMS
WRITE(6,*) 'Enter atomic symbol (capitalized) and ', &
'formula index for : ',I
ELEMENT(I) = RSTRING(' ')
IREL(I) = IRINT(' ')
NTOT = NTOT + IREL(I)
16 CONTINUE
DO 17 I=1,NATOMS
!srio
!RREL(I) = FLOAT(IREL(I))/NTOT
RREL(I) = DBLE(IREL(I))/NTOT
17 CONTINUE
!** Get the data. F1 and F2 are then 'averaged' together
RMOL = 0.0
GO TO (55,44,33,22,11) NATOMS
11 ELE = ELEMENT(5)
CALL READLIB(ELE,NUMBER1,ATWT,RMU,EMF,ENERGY,OUTFIL51,OUTFIL52)
NATOM(5) = NUMBER1
RMOL = ATWT*IREL(5)
22 ELE = ELEMENT(4)
CALL READLIB(ELE,NUMBER1,ATWT,RMU,EMF,ENERGY,OUTFIL41,OUTFIL42)
NATOM(4) = NUMBER1
RMOL = RMOL+ ATWT*IREL(4)
33 ELE = ELEMENT(3)
CALL READLIB(ELE,NUMBER1,ATWT,RMU,EMF,ENERGY,OUTFIL31,OUTFIL32)
NATOM(3) = NUMBER1
RMOL = RMOL+ ATWT*IREL(3)
44 ELE = ELEMENT(2)
CALL READLIB(ELE,NUMBER1,ATWT,RMU,EMF,ENERGY,OUTFIL21,OUTFIL22)
NATOM(2) = NUMBER1
RMOL = RMOL+ ATWT*IREL(2)
55 ELE = ELEMENT(1)
CALL READLIB(ELE,NUMBER1,ATWT,RMU,EMF,ENERGY,OUTFIL11,OUTFIL12)
NATOM(1) = NUMBER1
RMOL = RMOL+ ATWT*IREL(1)
!** Computes atomic concentrations and molecular weigth
RMOLEC = DENSITY/RMOL*AVOG ! This is the number of molecules
WRITE (6,*) &
'Molecular weight is : ',RMOL,' Number of molecules/cm3: ',RMOLEC
AT1 = RMOLEC*irel(1)
AT(1) = AT1
AT2 = RMOLEC*irel(2)
AT(2) = AT2
AT3 = RMOLEC*irel(3)
AT(3) = AT3
AT4 = RMOLEC*irel(4)
AT(4) = AT4
AT5 = RMOLEC*irel(5)
AT(5) = AT5
!** Computes now the effective F1 and F2
DO 18 I = 1,420
F1 = 0.0
F2 = 0.0
GO TO (155,144,133,122,111) NATOMS
111 F1 = OUTFIL51(I)*AT5
F2 = OUTFIL52(I)*AT5
122 F1 = F1 + OUTFIL41(I)*AT4
F2 = F2 + OUTFIL42(I)*AT4
133 F1 = F1 + OUTFIL31(I)*AT3
F2 = F2 + OUTFIL32(I)*AT3
144 F1 = F1 + OUTFIL21(I)*AT2
F2 = F2 + OUTFIL22(I)*AT2
155 F1 = F1 + OUTFIL11(I)*AT1
F2 = F2 + OUTFIL12(I)*AT1
RF1(I) = F1
RF2(I) = F2
18 CONTINUE
RETURN
END SUBROUTINE OPT_COM
!
!
!
SUBROUTINE WriteF12LibIndex
implicit none
integer(kind=ski) :: iErr,iOne=1
OPEN (20, FILE="F12LIB.INDEX", STATUS='UNKNOWN', FORM='FORMATTED', IOSTAT=iErr)
IF (iErr /= 0) THEN
CALL LEAVE ('WriteF12LibIndex', 'Cannot write F12LIB.INDEX ', iOne)
ENDIF
write(20,'(A)') "AC 89"
write(20,'(A)') "AG 47"
write(20,'(A)') "AL 13"
write(20,'(A)') "AR 18"
write(20,'(A)') "AS 33"
write(20,'(A)') "AT 85"
write(20,'(A)') "AU 79"
write(20,'(A)') "B 5"
write(20,'(A)') "BA 56"
write(20,'(A)') "BE 4"
write(20,'(A)') "BI 83"
write(20,'(A)') "BR 35"
write(20,'(A)') "C 6"
write(20,'(A)') "CA 20"
write(20,'(A)') "CD 48"
write(20,'(A)') "CE 58"
write(20,'(A)') "CL 17"
write(20,'(A)') "CO 27"
write(20,'(A)') "CR 24"
write(20,'(A)') "CS 55"
write(20,'(A)') "CU 29"
write(20,'(A)') "DY 66"
write(20,'(A)') "ER 68"
write(20,'(A)') "EU 63"
write(20,'(A)') "F 9"
write(20,'(A)') "FE 26"
write(20,'(A)') "FR 87"
write(20,'(A)') "GA 31"
write(20,'(A)') "GD 64"
write(20,'(A)') "GE 32"
write(20,'(A)') "H 1"
write(20,'(A)') "HE 2"
write(20,'(A)') "HF 72"
write(20,'(A)') "HG 80"
write(20,'(A)') "HO 67"
write(20,'(A)') "I 53"
write(20,'(A)') "IN 49"
write(20,'(A)') "IR 77"
write(20,'(A)') "K 19"
write(20,'(A)') "KR 36"
write(20,'(A)') "LA 57"
write(20,'(A)') "LI 3"
write(20,'(A)') "LU 71"
write(20,'(A)') "MG 12"
write(20,'(A)') "MN 25"
write(20,'(A)') "MO 42"
write(20,'(A)') "N 7"
write(20,'(A)') "NA 11"
write(20,'(A)') "NB 41"
write(20,'(A)') "ND 60"
write(20,'(A)') "NE 10"
write(20,'(A)') "NI 28"
write(20,'(A)') "O 8"
write(20,'(A)') "OS 76"
write(20,'(A)') "P 15"
write(20,'(A)') "PA 91"
write(20,'(A)') "PB 82"
write(20,'(A)') "PD 46"
write(20,'(A)') "PM 61"
write(20,'(A)') "PO 84"
write(20,'(A)') "PR 59"
write(20,'(A)') "PT 78"
write(20,'(A)') "RA 88"
write(20,'(A)') "RB 37"
write(20,'(A)') "RE 75"
write(20,'(A)') "RH 45"
write(20,'(A)') "RN 86"
write(20,'(A)') "RU 44"
write(20,'(A)') "S 16"
write(20,'(A)') "SB 51"
write(20,'(A)') "SC 21"
write(20,'(A)') "SE 34"
write(20,'(A)') "SI 14"
write(20,'(A)') "SM 62"
write(20,'(A)') "SN 50"
write(20,'(A)') "SR 38"
write(20,'(A)') "TA 73"
write(20,'(A)') "TB 65"
write(20,'(A)') "TC 43"
write(20,'(A)') "TE 52"
write(20,'(A)') "TH 90"
write(20,'(A)') "TI 22"
write(20,'(A)') "TL 81"
write(20,'(A)') "TM 69"
write(20,'(A)') "U 92"
write(20,'(A)') "V 23"
write(20,'(A)') "W 74"
write(20,'(A)') "XE 54"
write(20,'(A)') "Y 39"
write(20,'(A)') "YB 70"
write(20,'(A)') "ZN 30"
write(20,'(A)') "ZR 40"
close(20)
WRITE(6,*)'File written to disk: F12LIB.INDEX'
RETURN
END SUBROUTINE WriteF12LibIndex
!
!
!
!C+++
!C SUBROUTINE GENLIB
!C
!C PURPOSE To generate an indexed library of f1 and f2, using
!C CXRO table for lower energy (10eV-10KeV) and
!C Cromer's for higher energy (10-100KeV).
!C
!C INPUT PRELIB1.DAT and PRELIB2.DAT files
!C OUTPUT F12LIB.FULL binary file
!C
!C---
SUBROUTINE genlib
implicit none
integer(kind=ski) :: AT_NUMBER1,AT_NUMBER2
integer(kind=ski) :: i,k,j,iErr,iOne=1,nStep
!C
!C REALBUF = at_number + at_wt + rmu + emf + f1(420) + f2(420) = 844 elements
!C
!warning: note that these values are stored in single precision!!!
!REAL*4 REALBUF(844), ENG(420), F1(420), F2(420)
real(kind=4),dimension(844) :: REALBUF
real(kind=4),dimension(420) :: ENG, F1, F2
real(kind=4) :: at_wt,rmu,emf
!C
!C 4bytes*REALBUF(844) = 3376bytes
!C
CHARACTER(len=1),dimension(2) :: ELEMENT
CHARACTER(len=2) :: ELE1,ELE2
integer(kind=ski) :: iflag
character(len=sklen) :: filePre1,filePre2
!C
!C Open the low energy file.
!C
!
! find files in path
!
!datapath
IFLAG = 1
CALL DATAPATH ('PRELIB1.DAT', filePre1, IFLAG)
IF (IFLAG .NE. 0) THEN
print *,'File PRELIB1.DAT not found. Aborted.'
CALL LEAVE ('GENLIB', 'PRELIB1.DAT not found',iOne)
ENDIF
IFLAG = 1
CALL DATAPATH ('PRELIB2.DAT', filePre2, IFLAG)
IF (IFLAG .NE. 0) THEN
print *,'File PRELIB2.DAT not found. Aborted.'
CALL LEAVE ('GENLIB', 'PRELIB2.DAT not found',iOne)
ENDIF
!
! low energy file
!
print *,'genlib: Using file: '//trim(filePre1)
OPEN (UNIT=21,FILE=filePre1,STATUS='OLD',IOSTAT=iErr)
IF (iErr /= 0) THEN
CALL LEAVE ('genlib', 'Cannot find PRELIB1.DAT', iOne)
ENDIF
!C
!C Open the high energy file.
!C
print *,'genlib: Using file: '//trim(filePre2)
OPEN (UNIT=22,FILE=filePre2,STATUS='OLD',IOSTAT=iErr)
IF (iErr /= 0) THEN
CALL LEAVE ('genlib', 'Cannot find PRELIB2.DAT', iOne)
ENDIF
!C
!C OPEN THE FILE TO HOLD THE KEYED ACCESS LIBRARY
!C
OPEN(UNIT=23,FILE='F12LIB.FULL',STATUS = 'UNKNOWN', ACCESS='DIRECT',RECL=3376, IOSTAT=iErr)
IF (iErr /= 0) THEN
CALL LEAVE ('genlib', 'Cannot write F12LIB.FULL', iOne)
ENDIF
!C
!C Read the energy scale, then write it out to the library with index '99'.
!C
READ (21,*) (ENG(I), I = 1, 301)
READ (22,*) (ENG(I), I = 301, 420)
DO 11 I = 1, 420
REALBUF(I) = ENG(I)
11 CONTINUE
WRITE (23, REC=1) REALBUF
!C
!C READ IN A SET OF DATA FOR AN ELEMENT FROM THE SOURCE LIBRARY
!C AND PUT IT INTO ARRAY REALBUF, THEN TO BUFFER.
!C
print *,'genlib: creating optical library file F12LIB.FULL'
DO 100 I=1,100
READ(21,111,END=999) ELE1
111 FORMAT (1X,A2)
READ(21,*,ERR=1000) AT_NUMBER1,NSTEP,AT_WT,RMU,EMF
READ(22,112,END=999) ELE2
112 FORMAT (1X,A2)
READ(22,*,ERR=1000) AT_NUMBER2,NSTEP
IF (ELE1.NE.ELE2) WRITE(6,*) 'Error ! Unequal atomic symbol.'
IF (AT_NUMBER1.NE.AT_NUMBER2) WRITE(6,*) 'Error ! Unequal atomic number.'
!C
!C PUT THIS DATA INTO BUFFER AND REALBUF
!C
READ (ELE1,113) ELEMENT(1),ELEMENT(2)
113 FORMAT(2A1)
REALBUF(1) = AT_NUMBER1
REALBUF(2) = AT_WT
REALBUF(3) = RMU
REALBUF(4) = EMF
!C
!C READ IN THE F1 ARRAY
!C
READ(22,*) (F1(K),K=301,420)
READ(21,*) (F1(K),K=1,301)
!C
!C READ IN THE F2 ARRAY
!C
READ(22,*) (F2(K),K=301,420)
READ(21,*) (F2(K),K=1,301)
!C
!C TRANSPOSE THE F1, F2 DATA INTO REALBUF
!C
DO 12 K=1,420
REALBUF(K+4) = F1(K)
12 CONTINUE
DO 13 K=1,420
REALBUF(K+424) = F2(K)
13 CONTINUE
!C
!C WRITE THE DATA FOR THE ELEMENT INTO THE SINGLE ACCESS FILE
!C
WRITE (23, REC=I+1) REALBUF
!C
!C INDICATE ON THE TERMINAL ENTRY HAS BEEN MADE
!C
WRITE(6,10)(ELEMENT(J),J=1,2),AT_NUMBER1
10 FORMAT(3X,'COMPLETED ENTRY FOR:',2A1,1X,'AT_NUMBER:',I2)
100 CONTINUE
GO TO 999
1000 WRITE (6,1001)
1001 FORMAT(3X,'ERROR READING SOURCE FILE')
GO TO 999
99 WRITE (6,101)(ELEMENT(J),J=1,2)
101 FORMAT(3X,'ERROR AT:',2A1)
999 CLOSE(21)
CLOSE(23)
CLOSE (22)
END SUBROUTINE genlib
!
!
!
!C+++
!C SUBROUTINE READLIB
!C
!C PURPOSE To read f1 and f2 of an element from the indexed
!C library F12LIB.FULL generated by the program GENLIB.FOR
!C
!C---
SUBROUTINE ReadLib (ELE,NZ,ATWT,C1,C2,ENG,F1,F2)
!C
!C DEFINITION OF ARGUMENTS
!C ELEMENT - 2 LETTER ATOMIC SYMBOL (INPUT)
!C NZ - ATOMIC NUMBER (RETURNED)
!C ATWT -ATOMIC WEIGHT (RETURNED)
!C C1 MU(BARNS/ATOM)/MU(CM2/GM) (RETURNED)
!C C2 E*MU(E)/F2 (RETURNED)
!C ENG - ENERGY ARRAY(EV) (RETURNED)
!C F1 - F1 ARRAY (RETURNED)
!C F2 - F2 ARRAY (RETURNED)
!C
!DIMENSION ENG(420),F1(420),F2(420)
!CHARACTER*2 ELEMENT
implicit none
character(len=2),intent(in) :: ele
integer(kind=ski),intent(out) :: nz
real(kind=skr) ,intent(out) :: atwt,c1,c2
real(kind=skr),dimension(420),intent(out) :: ENG,F1,F2
character(len=2) :: element
!!!!!Watch out this is single precision
real(kind=4),dimension(844) :: REALBUF
character(len=80),dimension(92) :: LIST
integer(kind=ski),dimension(92) :: LOOKUP
integer(kind=ski) :: POS, R, iOne=1
integer(kind=ski) :: iFlag,i,fUnit,iErr,iTmp,iTmp2
character(len=sklen) :: F12LIB, INDEXF
!DIMENSION REALBUF(844)
!CHARACTER*2 ELE
!C
!C This remembers if this routines already been visited at least once. Then
!C Skip a few of the environment management steps.
!C
!C
!C If user specified 'HH' according to old version, change it to 'H ' instead.
!C
element = ele
IF (ELEMENT(1:1).EQ.ELEMENT(2:2)) ELEMENT(2:2) = ' '
!C
!C OPEN TkE LIBRARY FILE
!C
!C Get the data file path using either SHADOW$DATA or Unix SHADOW_DATA_DIR
!C environment variable. Also, check for existence in the routine itself.
!C
IFLAG = 1
CALL DATAPATH ('F12LIB.INDEX', INDEXF, IFLAG)
IF (IFLAG .NE. 0) THEN
print *,'File F12LIB.INDEX not found. I create it!'
CALL WriteF12LibIndex
!CALL LEAVE ('READLIB', 'F12LIB.INDEX not found', 1)
ENDIF
IFLAG = 1
CALL DATAPATH ('F12LIB.FULL', F12LIB, IFLAG)
IF (IFLAG .NE. 0) THEN
print *,' '
print *,'File F12LIB.FULL not found. I try to create it from PRELIB?.DAT!'
call GENLIB
!CALL LEAVE ('READLIB', 'F12LIB.FULL not found', iOne)
ENDIF
!C OPEN AND READ THE FILE STORING CHEMICAL SYMBOLS OF ELEMENTS
fUnit=11
open (unit=fUnit, file=INDEXF, status = 'OLD', iostat=iErr )
IF (iErr /= 0) THEN
print *,'File not found: '//trim(INDEXF), iErr
STOP
ENDIF
5 format (A2, I15)
read (11, 5) (LIST(I), LOOKUP(I), I = 1, 92)
CLOSE (11)
OPEN(UNIT=71,FILE=F12LIB, ioStat=iErr, &
ACCESS='DIRECT',RECL=3376, STATUS = 'OLD', ACTION='READ')
IF (iErr /= 0) THEN
print *,"File not found: "//trim(F12LIB)
STOP
ENDIF
!C
!C First read the energy array. It is assumed that the first record is
!C the energy array.
!C
READ (71,REC=1) REALBUF
DO 11 I = 1, 420
ENG(I) = REALBUF(I)
11 CONTINUE
!C
!C READ THE DATA OUT OF THE LIBRARY FILE
!C DATA IS ASSUMED TO BE SORTED IN ORDER OF ENTERIES IN 'FILES' IN LIBRARY FILE
!C
!CALL BINARY(LIST, 1, 92, ELEMENT, POS)
iTmp=1
iTmp2=92
CALL BINARY(LIST, iTmp, iTmp2, ELEMENT, POS)
!C READ (71, REC= (LOOKUP(POS)+1)) REALBUF
R = LOOKUP(POS) + 1
READ (71, REC= R) REALBUF
!C
!C PUT THE DATA INTO THE SUBROUTINE ARGUMENTS
!C
NZ=REALBUF(1)
ATWT=REALBUF(2)
C1=REALBUF(3)
C2=REALBUF(4)
!C
!C F1 ARRAY
!C
DO 20 I=1, 420
F1(I)=REALBUF(I+4)
20 CONTINUE
!C F2 ARRAY
DO 30 I=1, 420
F2(I)=REALBUF(I+424)
30 CONTINUE
CLOSE (71)
RETURN
END SUBROUTINE ReadLib
!
!
!
SUBROUTINE Binary(data, lb, ub, item, loc)
!C Here data is a sorted array with lower bound lb and upper bound ub,
!C and item is a given item of information. The variables beg, fin and
!C mid denote, respectively, the beginning, end and middle locations
!C of a segment of elements of data. This algorithm finds the location
!C loc of item in data or set loc = null.
integer(kind=ski) :: lb, ub, loc, mid, beg, fin, i
character(len=*) :: item
character(len=*),dimension(ub) :: data
beg = lb
fin = ub
mid = (beg+fin)/2
30 do 10 i = 1, 10
!C Check if search successful
if (item .EQ. data(mid)) then
go to 20
!C If search unsuccessful, find new range
else if ( item .LT. data(mid) ) then
fin = mid - 1
else
beg = mid + 1
endif
mid = (beg+fin)/2
!C Check if termination condition reached
if (beg .LE. fin) then
go to 30
else
go to 40
endif
10 continue
!C Successful search, return the location of element
20 loc = mid
return
!C Unsuccessful search, return NULL for location of element
40 loc = 0
return
END SUBROUTINE Binary
!************************************************************************
!* program PREREFL *
!* *
!* F.Cerrina, SRC - June 1983 *
!* Modified July 1986 *
!* *
!* This program is based on the compilation of atomic scattering factors*
!* of B.Henke, Low Energy X-Ray Diagnostics - 1981 and formulaes therein*
!* The photon energy range is 30-100000 eV, for all elements. *
!* *
!* This program will generate a file of the right structure for Shadow *
!* The output will be an array in energy *
!* *
!C Link with READLIB.OBJ *
!************************************************************************
SUBROUTINE PREREFL
!implicit real(kind=skr) (a-h,o-z)
!implicit integer(kind=ski) (i-n)
implicit none
real(kind=skr),dimension(420) :: RF1,RF2,ENERGY
real(kind=skr),dimension(420,2) :: OUTFIL
real(kind=skr) :: DENSITY
character(len=sklen) :: OUT_FILE
!integer(kind=ski),parameter :: N_DIM=10000
!real(kind=skr),dimension(N_DIM) :: AF1,AF2
real(kind=skr),dimension(:),allocatable :: af1,af2
real(kind=skr) :: radius,estart,efinal,estep,alpha,depth0,elfactor
real(kind=skr) :: f1,f2,gamma1,photon,qmax,qmin,qstep,wave
integer(kind=ski) :: i_type,i,nener,npoint,i_format,ierr
EQUIVALENCE (OUTFIL(1,1),RF1(1))
EQUIVALENCE (OUTFIL(1,2),RF2(1))
!RADIUS = 2.817939D-13
RADIUS = 2.8179403267D-13
I_TYPE = IRINT ('Element [0] or compound [1] ? ')
DENSITY = RNUMBER('Density [ g/cm3 ] ?')
IF (I_TYPE.EQ.0) THEN
CALL OPT_ELE (RF1,RF2,ENERGY,DENSITY)
ELSE IF (I_TYPE.EQ.1) THEN
CALL OPT_COM (RF1,RF2,ENERGY,DENSITY)
ELSE
STOP 'Error ! Invalid response.'
END IF
WRITE(6,*) 'Enter starting photon energy,end and step'
READ(*,*) ESTART,EFINAL,ESTEP
OUT_FILE = RSTRING('Output file : ')
QMIN = ESTART/TOCM*TWOPI
QMAX = EFINAL/TOCM*TWOPI
QSTEP = ESTEP/TOCM*TWOPI
NPOINT = (EFINAL-ESTART)/ESTEP + 1
DEPTH0 = DENSITY/2.0D0
! [email protected] 2012/10/06 make arrays allocatable
!IF (NPOINT.GT.N_DIM) STOP 'Too many points (*N_DIM* max.)'
IF (.NOT. ALLOCATED(af1)) THEN
ALLOCATE(af1(npoint),STAT=ierr)
IF (ierr /= 0) THEN
print *,"PREREFL: Error allocating array" ; STOP 4
END IF
END IF
IF (.NOT. ALLOCATED(af2)) THEN
ALLOCATE(af2(npoint),STAT=ierr)
IF (ierr /= 0) THEN
print *,"PREREFL: Error allocating array" ; STOP 4
END IF
END IF
!
! [email protected] 2012/09/28 change the prerefl file from bin to ascii
! (for compatibility with pre_mlayer and bragg, and for allowing
! other codes to create it).
! Note: the old binary format is also accepted when reading
! (see REFLEC subroutine in shadow_kernel)
!
i_format=1
!i_Format = iyes('Unformatted [0] of formatted (ascii) [1] file: ')
IF (I_FORMAT.EQ.0) THEN ! old format
OPEN (20,FILE=OUT_FILE,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND (20)
WRITE (20) QMIN,QMAX,QSTEP,DEPTH0
WRITE (20) NPOINT
ELSE ! new format
OPEN (20,FILE=OUT_FILE,STATUS='UNKNOWN',FORM='FORMATTED')
REWIND (20)
WRITE (20,*) QMIN,QMAX,QSTEP,DEPTH0
WRITE (20,*) NPOINT
END IF
ELFACTOR = LOG10(1.0D4/30.0D0)/300.0D0
!DO 11 I=1,NPOINT
DO I=1,NPOINT
PHOTON = ESTART + (I-1)*ESTEP
NENER = LOG10(PHOTON/30.0E0)/ELFACTOR + 1
F1 = OUTFIL(NENER,1) + &
(OUTFIL(NENER+1,1) - OUTFIL(NENER,1))*(PHOTON - ENERGY(NENER))/ &
(ENERGY(NENER+1) - ENERGY(NENER))
F2 = OUTFIL(NENER,2) + &
(OUTFIL(NENER+1,2) - OUTFIL(NENER,2))*(PHOTON - ENERGY(NENER))/ &
(ENERGY(NENER+1) - ENERGY(NENER))
!*** Computes now ALPHA and gamma
WAVE = TOCM/PHOTON
ALPHA = RADIUS/PI*(WAVE**2)*F1
gamma1 = RADIUS/PI*(WAVE**2)*F2
AF1(I) = ALPHA
AF2(I) = gamma1
!write(77,*) photon,ALPHA,gamma1
END DO
!11 CONTINUE
IF (I_FORMAT.EQ.0) THEN ! old format
WRITE (20) (AF1(I),I=1,NPOINT)
WRITE (20) (AF2(I),I=1,NPOINT)
ELSE ! new format
DO I=1,NPOINT
WRITE (20,*) AF1(I)
END DO
DO I=1,NPOINT
WRITE (20,*) " ",AF2(I)
END DO
END IF
CLOSE (20)
!CALL EXIT (0)
if(allocated(af1)) deallocate(af1)
if(allocated(af2)) deallocate(af2)
RETURN
END SUBROUTINE PREREFL
!
! Multilayers
!
!C+++
!C SUBROUTINE OPTPROPCOMP
!C
!C---
SUBROUTINE OptPropComp
implicit none
REAL(kind=skr) :: DENSITY
real(kind=skr),dimension(420) :: ENERGY
integer(kind=ski),dimension(5):: IREL
real(kind=skr),dimension(5) :: AT
integer(kind=ski) :: NUMBER
character(len=2) :: ELE
character(len=2),dimension(5) :: ELEMENT
real(kind=skr),dimension(420) ::OUTFIL11,OUTFIL12
real(kind=skr),dimension(420) ::OUTFIL21,OUTFIL22
real(kind=skr),dimension(420) ::OUTFIL31,OUTFIL32
real(kind=skr),dimension(420) ::OUTFIL41,OUTFIL42
real(kind=skr),dimension(420) ::OUTFIL51,OUTFIL52
! real(kind=skr),parameter ::PI= 3.141592653589793238462643D0
! real(kind=skr),parameter ::PIHALF= 1.570796326794896619231322D0
! real(kind=skr),parameter ::TWOPI= 6.283185307179586467925287D0
! real(kind=skr),parameter ::TODEG= 57.295779513082320876798155D0
! real(kind=skr),parameter ::TORAD= 0.017453292519943295769237D0
! real(kind=skr),parameter ::TOCM= 1.239852D-4
! real(kind=skr),parameter ::TOANGS= 1.239852D+4
real(kind=skr) :: RADIUS,AVOG,RMOL,RMOLEC,RMu,AtWt,Emf
real(kind=skr) :: at1,at2,at3,at4,at5,f1,f2,wave,alpha,gamma
integer(kind=ski) :: I,J,K,IDK,NATOMS
!RADIUS = 2.817939E-13
!AVOG = 6.022098E+23
!updated [email protected] 2012-06-06
!http://physics.nist.gov/cgi-bin/cuu/Value?re|search_for=electron
RADIUS = 2.8179403267E-13
! http://physics.nist.gov/cgi-bin/cuu/Value?na|search_for=avogadro
AVOG = 6.02214129E+23
DENSITY = RNUMBER('Density [ g/cm3 ] ? ')
DO 12 I = 1,5
IREL(I) = 0
12 CONTINUE
NATOMS = IRINT('How many atomic species (up to 5) ? ')
WRITE(6,*)'H2O would be: HH,2 and OO,1. Then ? '
DO 13 I = 1,NATOMS
WRITE(6,*)'Enter 2-letters (capitalized) atomic symbol and ',&
'formula index for : ',I
READ (5,2) ELEMENT(I)
2 FORMAT (A2)
READ(5,*)IREL(I)
13 CONTINUE
!** Get the data. F1 and F2 are then 'averaged' together
RMOL = 0.0
IDK =22
GO TO (55,44,33,22,11) NATOMS
!11 ELE(1) = ELEMENT(5,1)
! ELE(2) = ELEMENT(5,2)
11 ELE = ELEMENT(5)
CALL READLIB(ELE,NUMBER,ATWT,RMU,EMF,ENERGY,OUTFIL51,OUTFIL52)
RMOL = ATWT*IREL(5)
!22 ELE(1) = ELEMENT(4,1)
! ELE(2) = ELEMENT(4,2)
22 ELE = ELEMENT(4)
CALL READLIB(ELE,NUMBER,ATWT,RMU,EMF,ENERGY,OUTFIL41,OUTFIL42)
RMOL = RMOL+ ATWT*IREL(4)
!33 ELE(1) = ELEMENT(3,1)
! ELE(2) = ELEMENT(3,2)
33 ELE = ELEMENT(3)
CALL READLIB(ELE,NUMBER,ATWT,RMU,EMF,ENERGY,OUTFIL31,OUTFIL32)
RMOL = RMOL+ ATWT*IREL(3)
!44 ELE(1) = ELEMENT(2,1)
! ELE(2) = ELEMENT(2,2)
44 ELE = ELEMENT(2)
CALL READLIB(ELE,NUMBER,ATWT,RMU,EMF,ENERGY,OUTFIL21,OUTFIL22)
RMOL = RMOL+ ATWT*IREL(2)
!55 ELE(1) = ELEMENT(1,1)
! ELE(2) = ELEMENT(1,2)
55 ELE = ELEMENT(1)
CALL READLIB(ELE,NUMBER,ATWT,RMU,EMF,ENERGY,OUTFIL11,OUTFIL12)
RMOL = RMOL+ ATWT*IREL(1)
WRITE (6,1110)
DO 14 I=1,NATOMS
WRITE (6,1111) ELEMENT(I),IREL(I)
14 CONTINUE
1110 FORMAT (1X,'Formula: ',$)
1111 FORMAT ('+',A2,'(',I2,') ',$)
WRITE (6,*)
!** Computes atomic concentrations and molecular weigth
RMOLEC = DENSITY/RMOL*AVOG ! This is the number of molecules
WRITE (6,*) &
'Molecular weight is : ',RMOL,' Number of molecules/cm3: ',RMOLEC