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
|
PROGRAM RPREDICT
c Fior-1jun04
C eguale a RLOWLINES.FOR salvo che skippa le rigke con ielion.gt.0
C si usa con le files gf100
PARAMETER (kw=99)
COMMON /LINDAT/WL,E,EP,LABEL(2),LABELP(2),OTHER1(2),OTHER2(2),
1 WLVAC,CENTER,CONCEN, NELION,GAMMAR,GAMMAS,GAMMAW,REF,
2 NBLO,NBUP,ISO1,X1,ISO2,X2,GFLOG,XJ,XJP,CODE,ELO,GF,GS,GR,GW,
3 DWL,DGFLOG,DGAMMAR,DGAMMAS,DGAMMAW,EXTRA1,EXTRA2,EXTRA3
REAL*8 LINDAT8(14)
REAL*4 LINDAT4(28)
EQUIVALENCE (LINDAT8(1),WL),(LINDAT4(1),NELION)
REAL*8 RESOLU,RATIO,RATIOLG,WLBEG,WLEND,RATIOLOG
REAL*8 WL,E,EP,WLVAC,START,STOP
REAL*8 CENTER,CONCEN,LABEL,LABELP,OTHER1,OTHER2
REAL*4 DECKJ(7,kw)
REAL*4 TABLOG(32768)
real*8 vacair
INTEGER*2 IELION,IELO,IGFLOG,IGR,IGS,IGW
COMMON /IIIIIII/IWL,IELION,IELO,IGFLOG,IGR,IGS,IGW
INTEGER*4 IIIIIII(4)
EQUIVALENCE (IIIIIII(1),IWL)
DIMENSION NELIONOLD(1005)
DIMENSION NELIONOLDA(209),NELIONOLDB(286),NELIONOLDC(95)
DIMENSION NELIONOLDD( 95),NELIONOLDE( 95),NELIONOLDF(60)
DIMENSION NELIONOLDG(165)
EQUIVALENCE (NELIONOLD( 1),NELIONOLDA(1))
EQUIVALENCE (NELIONOLD(210),NELIONOLDB(1))
EQUIVALENCE (NELIONOLD(496),NELIONOLDC(1))
EQUIVALENCE (NELIONOLD(591),NELIONOLDD(1))
EQUIVALENCE (NELIONOLD(686),NELIONOLDE(1))
EQUIVALENCE (NELIONOLD(781),NELIONOLDF(1))
EQUIVALENCE (NELIONOLD(841),NELIONOLDG(1))
DATA NELIONOLDA/
1 1, 2,
2 7, 8, 9,
3 13, 14, 15, 16,
4 19, 20, 21, 22, 23,
5 25, 26, 27, 28, 29, 30,
6 31, 32, 33, 34, 35, 36,0,
7 37, 38, 39, 40, 41, 42,0,0,
8 43, 44, 45, 46, 47, 48,0,0,0,
9 49, 50, 51, 52, 53, 54,0,0,0,0,
A 55, 56, 57, 58, 59, 60,0,0,0,0,0,
1 61, 62, 63, 64, 65, 66,0,0,0,0,0,0,
2 67, 68, 69, 70, 71, 72,0,0,0,0,0,0,0,
3 73, 74, 75, 76, 77, 78,0,0,0,0,0,0,0,0,
4 79, 80, 81, 82, 83, 84,0,0,0,0,0,0,0,0,0,
5 85, 86, 87, 88, 89, 90,0,0,0,0,0,0,0,0,0,0,
6 91, 92, 93, 94, 95, 96,0,0,0,0,0,0,0,0,0,0,0,
7 97, 98, 99,100,101, 0,0,0,0,0,0,0,0,0,0,0,0,0,
8 103,104,105,106,107, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,
9 109,110,111,112,113, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/
DATA NELIONOLDB/
A 115,116,117,118,119,120,299,359,419,479, 11*0,
1 121,122,123,124,125,126,305,365,425,485, 12*0,
2 127,128,129,130,131,132,311,371,431,491, 13*0,
3 133,134,135,136,137,138,317,377,437,497, 14*0,
4 139,140,141,142,143,144,323,383,443,503, 15*0,
5 145,146,147,148,149,150,329,389,449,509, 16*0,
6 151,152,153,154,155,156,335,395,455,515, 17*0,
7 157,158,159,160,161,162,341,401,461,521, 18*0,
8 163,164,165,166,167,168,347,407,467,527, 19*0,
9 169,170,171, 27*0,
A 175,176,177, 28*0/
DATA NELIONOLDC/
1 181,182,183, 0, 0,
2 187,188,189, 0, 0,
3 193,194,195, 0, 0,
4 199,200,201, 0, 0,
5 205,206,207, 0, 0,
6 211,212,213, 0, 0,
7 217,218,219, 0, 0,
8 223,224,225, 0, 0,
9 229,230,231, 0, 0,
A 235,236,237, 0, 0,
1 241,242,243, 0, 0,
2 247,248,249, 0, 0,
3 253,254,255, 0, 0,
4 259,260,261, 0, 0,
5 265,266,267, 0, 0,
6 271,272,273, 0, 0,
7 277,278,279, 0, 0,
8 283,284,285, 0, 0,
9 289,290,291, 0, 0/
DATA NELIONOLDD/
A 295,296,297, 0, 0,
1 301,302,303, 0, 0,
2 307,308,309, 0, 0,
3 313,314,315, 0, 0,
4 319,320,321, 0, 0,
5 325,326,327, 0, 0,
6 331,332,333, 0, 0,
7 337,338,339, 0, 0,
8 343,344,345, 0, 0,
9 349,350,351, 0, 0,
A 355,356,357, 0, 0,
1 361,362,363, 0, 0,
2 367,368,369, 0, 0,
3 373,374,375, 0, 0,
4 379,380,381, 0, 0,
5 385,386,387, 0, 0,
6 391,392,393, 0, 0,
7 397,398,399, 0, 0,
8 403,404,405, 0, 0/
DATA NELIONOLDE/
9 409,410,411, 0, 0,
A 415,416,417, 0, 0,
1 421,422,423, 0, 0,
2 427,428,429, 0, 0,
3 433,434,435, 0, 0,
4 439,440,441, 0, 0,
5 445,446,447, 0, 0,
6 451,452,453, 0, 0,
7 457,458,459, 0, 0,
8 463,464,465, 0, 0,
9 469,470,471, 0, 0,
A 475,476,477, 0, 0,
1 481,482,483, 0, 0,
2 487,488,489, 0, 0,
3 493,494,495, 0, 0,
4 499,500,501, 0, 0,
5 505,506,507, 0, 0,
6 511,512,513, 0, 0,
7 517,518,519, 0, 0/
DATA NELIONOLDF/
8 523,524,525, 0, 0,
9 529,530,531, 0, 0,
A 535,536,537, 0, 0,
1 541,542,543, 0, 0,
2 547,548,549, 0, 0,
3 553,554,555, 0, 0,
4 559,560,561, 0, 0,
5 565,566,567, 0, 0,
6 571,572,573, 0, 0,
7 577,578,579, 0, 0,
8 583,584,585, 0, 0,
9 589,590,591, 0, 0/
c H2 841 240
c HeH 842
c LiH 843 378
c BeH 844 384
c BH 845 390
c CH 846 246
c NH 847 252
c OH 848 258
c HF 849 396
c NaH 850
c MgH 851 300
c AlH 852 306
c SiH 853 312
c PH 854 402
c HS 855 336
c HCl 856 408
c KH 857
c CaH 858 342
c ScH 859 414
c TiH 860 420
c VH 861 426
c CrH 862 432
c MnH 863 438
c FeH 864 444
c CoH 865 558
c NiH 866 564
c CuH 867 570
c C2 868 264
c CN 869 270
c CO 870 276
c CF 871
c SiC 872
c CP 873
c CS 874
c N2 875 282
c NO 876 288
c NF 877
c SiN 878
c PN 879
c NS 880
c LiO 881
c BeO 882 492
c BO 883 498
c O2 884 294
c FO 885
c NaO 886
c MgO 887 318
c AlO 888 324
c SiO 889 330
c PO 890 504
c SO 891 348
c ClO 892 510
c CaO 893 354
c ScO 894 360
c TiO 895 366
c VO 896 372
c CrO 897 516
c MnO 898 522
c FeO 899 528
c CoO 900 576
c NiO 901 582
c CuO 902 588
c GeO 903
c SrO 904
c YO 905
c ZrO 906
c NbO 907
c Si2 908
c SiS 909
c S2 910
c TiS 911
c ZrS 912
c H2+ 913
c HeH+ 914
c LiH+ 915
c CH+ 916 450
c NH+ 917 456
c OH+ 918 462
c HF+ 919
c NeH+ 920
c MgH+ 921 468
c AlH+ 922 474
c SiH+ 923 480
c PH+ 924
c SH+ 925
c HCl+ 926
c CaH+ 927 486
c He2+ 928
c C2+ 929
c CN+ 930
c CO+ 931 594
c N2+ 932
c NO+ 933
c NS+ 934
c O2+ 935
c SiO+ 936
c PO+ 937
c SO+ 938
c S2+ 939
c H2O 940 534
c CO2 941 540
c CH2 942 546
c C2H 943
c C2N 944
c C3 945 552
c O3 946
c NO2 947
c N2O 948
c NH2 949
c HCO 950
c HCN 951
c HNO 952
c SiC2 953
c NaOH 954
c MgOH 955
c AlOH 956
c KOH 957
c CaOH 958
c AlOF 959
c AlOCl 960
c Al2O 961
c SH2 962
c CaF2 963
c CaCl2 964
c COS 965
c SiO2 966
c SO2 967
c TiO2 968
c VO2 969
c NH3 970
c CH3 971
c C2H2 972
c C3H 973
c C2N2 974
c CH4 975
c H- 976
c Li- 977
c C- 978
c O- 979
c F- 980
c Na- 981
c Al- 982
c Si- 983
c P- 984
c S- 985
c Cl- 986
c K- 987
c Sc- 988
c Ti- 989
c V- 990
c Cr- 991
c Fe- 992
c Co- 993
c Ni- 994
c Cu- 995
c C2- 996
c CH- 997
c CN- 998
c CO- 999
c N2- 1000
c NO- 1001
c OH- 1002
c O2- 1003
c S2- 1004
c SH- 1005
C
DATA NELIONOLDG/
1 240, 0,378,384,390,246,252,258,396, 0,
2 300,306,312,402,336,408, 0,342,414,420,
3 426,432,438,444,558,564,570,264,270,276,
4 0, 0, 0, 0,282,288, 0, 0, 0, 0,
5 0,492,498,294, 0, 0,318,324,330,504,
6 348,510,354,360,366,372,516,522,528,576,
7 582,588, 0, 0, 0, 0, 0, 0, 0, 0,
8 0, 0, 0, 0, 0,450,456,462, 0, 0,
9 468,474,480, 0, 0, 0,486, 0, 0, 0,
A 594, 0, 0, 0, 0, 0, 0, 0, 0,534,
1 540,546, 0, 0,552, 0, 0, 0, 0, 0,
2 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
3 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
4 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
5 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
6 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
7 0, 0, 0, 0, 0/
DO 1 I=1,32768
1 TABLOG(I)=10.**((I-16384)*.001)
RATIOLOG=LOG(1.D0+1.D0/2000000.D0)
OPEN(UNIT=11,STATUS='OLD',READONLY,SHARED,FORM='UNFORMATTED',
1RECORDTYPE='FIXED',BLOCKSIZE=8000,RECORDSIZE=4,ACCESS='DIRECT')
OPEN(UNIT=12,TYPE='OLD',FORM='UNFORMATTED',ACCESS='APPEND')
OPEN(UNIT=14,TYPE='OLD',FORM='UNFORMATTED',ACCESS='APPEND')
READ(93)NLINES,LENGTH,IFVAC,IFNLTE,N19,TURBV,DECKJ,IFPRED,
1WLBEG,WLEND,RESOLU,RATIO,RATIOLG,CUTOFF,LINOUT
IXWLBEG=DLOG(WLBEG)/RATIOLG
IF(DEXP(IXWLBEG*RATIOLG).LT.WLBEG)IXWLBEG=IXWLBEG+1
C
REF=2HK
NBLO=0
NBUP=0
ISO1=0
X1=0.
ISO2=0
X2=0.
XJ=0.
XJP=0.
OTHER1(1)=(8H )
OTHER1(2)=(2H )
OTHER2(1)=(8H )
OTHER2(2)=(2H )
LABEL(1)=(8H )
LABEL(2)=(2H )
LABELP(1)=(8H )
LABELP(2)=(2H )
ISTART=DLOG(WLBEG-1.)/RATIOLOG+.5
ISTOP=DLOG(WLEND+1.)/RATIOLOG+.5
N=0
READ(11,REC=1)IWL1
IF(IWL1.GT.ISTOP)GO TO 21
C FIND NUMBER OF LINES
LIMITBLUE=1
LIMITRED=50000000
8 NEWLIMIT=(LIMITRED+LIMITBLUE)/2
READ(11,REC=NEWLIMIT,ERR=9)IWL
LIMITBLUE=NEWLIMIT
IF(LIMITRED-LIMITBLUE.EQ.1)GO TO 11
GO TO 8
9 LIMITRED=NEWLIMIT
IF(LIMITRED-LIMITBLUE.EQ.1)GO TO 11
GO TO 8
11 LENGTHFILE=LIMITBLUE
PRINT 3334,IWL1
3334 FORMAT(' FIRST LINE IS 1',' IWL',I10)
READ(11,REC=LENGTHFILE)IWL
PRINT 3335,LENGTHFILE,IWL
3335 FORMAT(' LAST LINE IS ',I9,' IWL',I10)
IF(IWL.LT.ISTART)GO TO 21
C FIND THE FIRST LINE AFTER ISTART
LIMITBLUE=1
LIMITRED=LENGTHFILE
12 NEWLIMIT=(LIMITRED+LIMITBLUE)/2
PRINT 3333,LIMITBLUE,NEWLIMIT,LIMITRED
3333 FORMAT(3I10)
READ(11,REC=NEWLIMIT)IWL
IF(IWL.LT.ISTART)GO TO 13
LIMITRED=NEWLIMIT
IF(LIMITRED-LIMITBLUE.LE.1)GO TO 14
GO TO 12
13 LIMITBLUE=NEWLIMIT
IF(LIMITRED-LIMITBLUE.LE.1)GO TO 14
GO TO 12
14 NSTART=NEWLIMIT
PRINT 3333,LIMITBLUE,LIMITRED,NEWLIMIT
WRITE(6,6)NSTART
6 FORMAT(I10,14H IS FIRST LINE)
DO 20 N=NSTART,LENGTHFILE
READ(11,rec=n)IIIIIII
IF(IWL.GT.ISTOP)GO TO 21
C REMOVE POSITIVE LINES WHICH ARE ALSO IN OTHER FILES
IF(IELION.GT.0)GO TO 20
NELIONNEW=ABS(IELION)/10
NELION=NELIONOLD(NELIONNEW)
IF(NELION.EQ.0)GO TO 20
NELEM=INT(NELION/6)+1
IZ=NELION-(NELEM-1)*6
ICHARGE=IZ-1
CHARGE=FLOAT(ICHARGE)
CODE=FLOAT(NELEM)+CHARGE*0.01
WLVAC=EXP(IWL*RATIOLOG)
WL=WLVAC
IF(IFVAC.EQ.0)WL=VACAIR(WL)
GF=TABLOG(IGFLOG)
GFLOG=ALOG10(GF)
FREQ=2.99792458E17/WLVAC
C CONGF=.026538/1.77245*GF/FREQ
CONGF=.01502*GF/FREQ
ELO=TABLOG(IELO)
E=ELO
EP=E+1.D7/WLVAC
GAMMAR=TABLOG(IGR)
GAMMAS=TABLOG(IGS)
GAMMAW=TABLOG(IGW)
FRQ4PI=FREQ*12.5664
GAMRF=TABLOG(IGR)/FRQ4PI
GAMSF=TABLOG(IGS)/FRQ4PI
GAMWF=TABLOG(IGW)/FRQ4PI
alpha=0.
IXWL=DLOG(WLVAC)/RATIOLG+.5D0
if(ifvac.eq.0)ixwl=dlog(wl)/ratiolg+.5D0
NBUFF=IXWL-IXWLBEG+1
WRITE(12)NBUFF,CONGF,NELION,ELO,GAMRF,GAMSF,GAMWF,alpha
WRITE(14)LINDAT8,LINDAT4
NLINES=NLINES+1
20 CONTINUE
21 N=N-1
WRITE(6,22)N
22 FORMAT(I10,13H IS LAST LINE)
25 WRITE(6,26)NLINES
26 FORMAT(I10,25H LINES WRITTEN ON TAPE 12)
REWIND 93
WRITE(93)NLINES,LENGTH,IFVAC,IFNLTE,N19,TURBV,DECKJ,IFPRED,
1WLBEG,WLEND,RESOLU,RATIO,RATIOLG,CUTOFF,LINOUT,NDELET,NELDLT
CALL EXIT
END
FUNCTION VACAIR(W)
c IMPLICIT REAL*8 (A-H,O-Z)
C W IS VACUUM WAVELENGTH IN NM
real*8 vacair,w,waven
WAVEN=1.D7/W
VACAIR=W/(1.0000834213D0+
1 2406030.D0/(1.30D10-WAVEN**2)+15997.D0/(3.89D9-WAVEN**2))
RETURN
END
|
