372-377
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Copyright © 1976 American Chemical Society Supporting information for Ind. Eng. Chem. Proc. Des. Dev., 1976, 15(3), 372 – 377, DOI: 10.1021/i260059a003
377-
SuRRnuTI<-t ( & . ,_
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TMP^ICTT
REtiL*8(A-H,n-Z)#!^TEGER*ti(l»N)
C C "
TH]S PROGRAM
COHPUTES
PHYSICAL
ANDCHEMICAL
' J
LI RRIUV
RYC
V7MU
-'G
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FREE
ENERGY
C
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15)
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=1 ,ARHS(
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K:TPHASE-NPURfc
IF
(K.EQ.
1.AND.K.fcQ.O)
GO
TU tiOif
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no
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DO
J=),M
uAS(I,J)=A(I,J)
0033
1=1,'·'
p(I)=0.
00
3tiJ
= 1 , *2'i
A(
J)=f5(I)tAf
j,
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33 CO^-' V'NE
00 23
1=1^
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23
A(I,J)=A(I,JV/B(I)
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v'Ay ^ 2 *^»6?,
6**. 18
CALL I'PIRJ (A, ARHS,«,NJ)
n-1 20 1 = 1, '^v ^ 3 7 7 - ™2
00560 00570
bll , ?o p « F S T ( n = - 5 . 00580
6 5 , CALL. PP'.PL(N)M,PHF.ST,P,G,0,1 , 1 D - 6 . « A Y ,0, 0 ) 00590 66. If ( IPOW7 .FQ, 1 ) WRITf (10*,5) ( z c n , i = i,N) 00591
6 7 . 5 F09HA1 (' Z = S ( 7 F ! 1 5 , 6 ) ) 00592 6 8 , TF (^ayc.LT.MAy.AK'O.K.MEf.l) GO TO 3 00600 6 « . IF (K.FQ.l) CALL L A G R X S ( U , M , A S . Z , A K I J , F U I P U S E . I T R A C E , 1 0 - 6 , P i , 00601 7 0 . * 1PRNT> ? GO TO uo 00602 7i . HE!. = 10-2 00610 7?. C AI L [ ; T K S £ * ( ^ , GIBBS, 3REST. 1 000, I D - 11 . D E L , ,618) 00615 73, 3 r,p Tn (ao,<M#o°) K 00620 70, At TQsO," 0 0630 7 5 . nn 4? 1 = 1, ^ 00640 7 6 . JF (I IPUPF ( i ) ) Gn TO 4 ? 00650 77, TF C T, F fo, IP !j R E (2)) r,o TO (12 00660 7ft, IF (T. F0.iPuRhC3)) Gn TP 4? 00665 7 9 . A L ! K = A L I ^ • Z ( T ) 00670 8ft • ^2 CQVT T fvUfc* 00680' B1 , TF ( f - P ! i ^ : , G Etn A vAP = 7( I PURE ( 1 ) ) 00690
e?. TF (VPHRF.Gfc,?) ASflL = Z(IPUPEf2) ) 00700
« 3 . TF ( NP«JRK , E o , 3) *L IQi =7 (TP'IRF ( 3) 1 00705
5 'J. on (j^ 1 = 1 / * 00710
8 5 . TF (i , F Q . ] PUREC I )) en TO UT> 00720
8 6 . TF ( T ,FQ. JPURE(2)) t;n TO U3 00730"
67 . IF ( T , F o, l PuRE (3)) Gn TQ <i 3 00735
8A. y(i)=z(n/ALTQ 007^0
89. "3 CH'TTMiE 00756'
90 , V ( TPuftE(1 )) = 0, 00760
91 . T< C'vPi.RE.GF . l.ANO.Zd P>'RE C1)) ,GT,0,) Y(lPijRr( i ))-1 , 00770
9 ? , w(TPi)HF(?) 5 = 0, 00780 ^3. TF (^Pi;RF.GF;2,AND,ZfiPuRE(2)),GT.O, ) w (I PURE ( 2 )) = 1 , 00790 9 tl . V ( TPi'KF (3) )sO, 00795 9 5 , IF (vPUWF.FQ/i.AMo.ZdPURECin.GT.O,) V (I PURE ( 3 j ) = 1 , 00796 96 , CP in 'is 00800 ^7, .'j 1 ALTU=0. 008JO 9 « . AVAPsO. 00820 99, nn so j s1 , H OO830 00. IF (1 , E Q t1P i) R E ( 1 ) ) Gn TO 60 00840 01 . A V A P s A V « P * Z ( T ) « ( 1 .nHfpRt'STfnj) OO850 0?. A L T Q = A L I O f Z ( T ) * H ( P » E S T ( I ) ) 00880 0 3 , 6r> Cn-vT T >Ji.• F 00870
oa, TF ("PURE,EG,n ASOL = Z ( I P i « R E ( i n OO890
05, HQ 66 T = l , N 00900 0*. TF (T,EQ,IPURE(1)) Gn TO 66 00910 07 . y ( T ) z Z ( I > *H(0B E S T ( ! ) ) / A L l G 0 0920 Oft, V f T ) s ? C J l * ( l , - H ( P B E S T ( I ) ) ) / A V A P 00930 0 9 , 6^ CnvT T M'E 00900 10, w( TPURF(1)) = Ot 0 0950
1 1 . TF (N'PURF.Eo.l , AMn,ZfiPuRE(2n . G T . O . j w (1 PURE ( 1) ) = 1 , 00960
12, GO Tn n5 00970 1 3 . 69 AS0L=n, 00980 Id. AVAPsO, 00990 1 5 . oiooo 1 8 , DO 6 3 T=1,N 01010 1 7 , JJ = I 01020 IB, AVAP=AVAP+Z(I)*H(PREST(I)) 01030
1 9 , ALTO'sA'L'in + H (PBES1 U T)) * (l > M (PBFST (I >)) *Z ( h 010UO 2 0 . 6^ ASnLsASDI.t (1 CPBESTCIT) ) j * ( 1 ,-w(PBE5T ( I ) ) W ( J) 01050
21 . nil 65 J = t , N 01060
2?. TT=I+M 01070
2 3 , VCT)=Z(J)*H(PBEST(I))/AVAP 01080
2/J, V(I)=Z(I)*H f PBEST ( 1T ) S * C 1 .-H(P8EST(U) J/ALIO 01090
"25, - "C T )=Z( ! ) * C 1 ,-H(PBEST ( I) ) ) * (1 (PBEST(H)))/ASOL 01 Too
2 6 . 65 COMT TMIE 01 110
·
Eno
311-
^3
1\·
FUNCTION
ACTCD(I)
1001
(IMPLICIT
REAL*6(A-H,n-Z)
lOOli
_a_.
C1003(
5
·C
'
!S
F cI
~U
$
D F Q ACVI
YCOEFF
ICiEtvTS
100ti(
fee c
1005(
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ACTCn=lD0
1
007(
9.
t?ETUPN>
J008C
1^-377-0^
1 , FUNCTION GlBBS(U) 20010
2. TMPLICTT REAl.*8('A-H,ruZ) ,JMTEGER*4CI-N) 20015
3, 20020
4
t
C 200305 . c THIS FUNCTION EVALUATES THE GIBBS ' FREE ENERGY 20 040
6 • c 20050 7. 20060 A . CnMhnN/A/zC'i5)#f RU( J5) f Pvf 15) ,>W(15)", A^UCIS), ARHSCI5) 20070" 9 , Cn^0\/6/lPijRt (3) , NPURt: » I P H A S E . K 20080 1. n, CO^^HM/C/^fN.BClS)rflf15,15) 20090
11 # r>i*.F_N!SJG'v'"U( 1 ) • YV( t5) , RHS (1 5 ), UMQM (15) ,S«(15),XL(15) 20Y60 1 2. COMMON/A!.KA/yL, ZZ2 20U0
n . •/, M - y 4 J 20120
l^t 7F (M,EO.*0') GO TO 16 20 n o
1 5 . no ioo isMMr\j 20140
1
ft.
IF (K.EQ.3) Z(1)SM(U(2*N+1-K))/B(1) 2015017, TF (K.Eli. 2) 7 ( n = h(Uf Nifl-M) )/e ( I ) 201 60
IP. T^ ( K . F P . l ) 7CI)=h(U(l-M))/B(l) 20170 1Q. i n n CO'-'T I Nt.'E 20180 20, no no i = 20190 21 . SUM=0, 20200 22. 20210 12" StJw = SU"*A( I, J)*7< J) 20220 ?«. 1 1 * PHS(T)SARHS(TA 20230 25, CALL BAKSOLCA,PHS,UNHNI, 20240 2ft. nn a3 ! = 20250 27, 7(1 )sU^ON'(I) 20260 2*. 1 ft nn TO (70*7t,69) K 20270 2Q. 7 0 GIBHSsO. 20280 777=^, 20290 31 . on 72 T=1 20300
32. IF (1 .EG.IPt.'PEf 1 ) « O R 1 , E°, I PURE (2) •OR•J,EO, 1 PURE (3)) GO TO 72 203"! 0"
33. 7ZZ=7Z2+?CI) 20320 34, 72 CO^'T IfJUE 20330 35. nn 7s 20340' 3ft, IF <7(J).lTBn,) r' n TO 76 20350 37. r, IBHSsGIBBS* A*U( 1) * Z m 20360 38, TF (IP'.'RFin.fcO.I) GO TO 75 20370 39, JF (IPURE(2l.EO,I) GO TO 75 20380 an, TF (JPURE(3),E<3,I) Gn TO 75 20385 41, r,i = 7"(I)'»FL(l)/DABS(Z7Z) 20390" 42. IF ( G l . I E . 0 .) GO TP 75 20400 43. RJBBSsGlBBStZCI) *HL0G(G1) 20410 4/i, GO TO 75 20420 45. 7ft TF ( Z C T ) . G E . - l , ) GIBBS=GIBBS+lD2*OSQRT(DABS(7(I)5) 20430 ^6. IF ( 7 ( T ) , L T , - 1 , ) GIBBS=GIBRS-1D0+1D0/C(1D2)**Z(I)) 20440 47 , 75 CO^TTNUfc 20450 RETURN 20460 4Q, 71 7Z7=o, 20470 SO , xxv=o. 20480' 51 , 00 31 T=1,N 20490 5?, I F (T.FQ.lPliRECl )) GO TO 31 20500 53, Tisnruf i n 20510 54, T2=1,0+00-T) 20520 55, XLfI)-Tl*Z<!) 20530 5ft. YVfl")s"T'2*Z(l ) 20540 57, 7Z7 = 7Z2 + yL(n 20550 5*. XXX=XXX+vv(J) 20560 59, * 1 c ov T'T fvi JE 20570 60 , XXXsl.DfOO/XXX 20580 61 . 777=1.0*00/777 2059ft
·
-^"-
377-<"S
51
1=1 # if( ( ), . ,)
go
ßG'IRBS=G1*BS*AWIU!)
*Zf
1(i.Eti.iPusE( ))
siGl=-<L(I)*FLC!)*DAeS(ZZZ)*ACTCO(I)
G2=VVCI)*FV(I)*OABS(VXX)
TF
(Gi.LF.O..OR.G2.LE.O,)
GO TO5!
GTR9S
=GI9BS*XL
U)*OLHGCG1) YV(I)*0LQG(G2)
GO r
5i
"63
IF(Z(T)
,GE,-1
.) GI
SBS
=GI BAS*
1D2*DS0PTf DAhS
(7 )
))
IF
GI8BS=GIB«S»1DO*1DO/((102)**Z(J))
51
CO^TJkj'.iE
RETURN
t°! W W '2c,ZZ7=0.
XXX=0,
no
sn1
I I=I*N
Tphfud))
2=·-
(ur
it))
'( )
=* (
*tC11
=^2*(1,-T
1)*Z(
I)
s-srnsM.-MW}
,-T2wm
w w ^45
ts(
I )7Z7=7ZZ*XL(I)
so* = < (
, D* 0 /*a*, ^ /
ZZ7=1,no+oo/zzz
GlRRSrl.
, 50 J
= <GlrXU(T)VL(I)*DA8S(7Z7)
G 2=( )
*fv(j)
*o
a8s (
)G"S-S*
( ! ) *F"·(I
)*L>A5SU'w*)
Ip
(Gl.LF.0.1UQlG2,LF.0..n9,G3.LF,0,)
GO 1 S3GIPBSsGIRSS+xl(I)*OLORfGl)>
V(I)*OLOGCG2)*S* )
*0L 0G(G'5)
1 Af^UC)
*Z<
I
) GO in50
53 TF(7(
)
.Gt.-l
.) GTBRS
=GIRBS*lR2*DSi;PT(OABS(7(!)))
TF
(7 (!
),1
T,-l
.)
GT9t>S
=G!«RS-1
D0*1
Dn/( (1 D2)**Z
C1))
g
r.C
11£
£ »
FK^r>
-^-377-^4
.
fU^CTinf, ( ,)
30010
2,
Tv,pLTCTT
KEAL*e(A-M,n-7),
i\iiEGER*ti(l»N)
30015
C
30030
,
C ARF.1 TDARYALl.UC
ftI
0*Fi'wCTTOM
300*10
•3.
C
30050
ß.
IF(U.LT.-25.)
GO
TO 230070
Tt(",GT„25,)
GO TO3
30080
1 * ·Hri.D
00/(1.S
00*DF.XP(«U)
)
30090
11»
RET
U R30100
1?.
?^,
30110
13.
RETURN·30120
lti.
3w=1.
30130
1*?.
RETURN
301
<10
If?.
·µ30150
aooio
?. 00015
3. C*********************************************************************** fl0020
c U003O
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SUBROUTINE UPTRI 50010
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IMPLICIT REAL*6(A*Hfn-2) * I * T E G F * * « C I - N ) "500153«
c************************************************************
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50020A .
c
50030c
UPPER TST A^GUUAl 10*- HF A v.ATRIX5bo«o
r 50050 r********************************* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * 50060
« .
DIvF*ST0\' ^ 15) , APHSC 1 5)50070
<?.
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RpsAfl.O 50100 1?* nn 5 0 ,7s i , N50110
1*. 50120 r»n 7* T = ? ,M50130
15,
n
= I - l 50140 I f . r>n An J j s i ,n50150
W, TFf DA^S(A( 1 r JJ) ) .LT%T0D GP TH 80 50160 1*. A«f'-:S( I)sAKHS(l)-AWHSf .K1)*A( J , J J ) 50170 10. B.BSA f I , J J ) 50180 2ft. nr; Q0 JsJJ** 50190?1 .
Q ft A(T,J)=A(lrJ)-A(JJ,Ji*f»B 50200??.
*», 0 502102^. APnSCl) = ARHSfI)/A(I.U 5O220
2'J. *3 = A f I • P 50230 2*. r>n ioo J = 1. 502O0 26.
1
00 A(T, J)=AU, J)/BB50250
27, 70 C U T I S ' H E 5O260?«.
5O270 502801.
SU^.RrijTiK-E
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C , A»HS.UVP*,
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o2.
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60190
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S GF ThfcFOflv
B0600
6 ? . C s " a P f j' . « TrA L C F G( * .X . F.G ^ ^9--60610 C s " a P f j' . « TrA L C F G( * .X . F.G ^ ^9--r 60630 r P06O0 6 * • C eo65o *7. C * * * * * 60660
f>6, r CTvi r ' H I H VtU'TS TP 1UF C P ^ O E M S UF GG • - A\f> no 60670
b0. KST-SO. 80680 70. 60690 71 . r:sr' = GSr- + G( J > * «? 60700 7?. U f GS'.-IS.S* 2 60710 7?. ? cr,r>] = «'• 1 ons^t IGSC)/STfc* 507?0 7<J, »-r>7 fifXsi , / GGOI AG 60750 7S, rf = 80700 7*-. 60750 77. ^•i « T =1 , ' 60760 7P. ,1=1 80770 7*5. *0 7*0 80. 1 n n ^ - < p i> • 1 80790 8 1 . 60800 8>. 60810 en 1 n i p i A08?0 K - < 4 1 80830 MS. AH6<J0 u (K ) r G G f") I A G 80850 «7. R0860 HP, 60670 60680 T «• f J - ' 1 j n J . 1 o(j. «J «0«90 91 . 1 rtfc AOQ00 9?. K ' tM">s K r» ft 4 y 80910 9^. - ( K i r n , 80920 9'... w(T H + O s 0 , 8O950 ~f<LfO=0. 609^0 r.r i r A 80950 97. 'j 80960
c A«>PA»T.F FOp A * v PKJf-.'T jKif* i n P E G I * 0 " A PASF 80970
60960
loo. 6 DIMM 7 80990
10 1. 7 COPt. M M ^1 # SV , M*-fe F H..LP* J *-:G n • i T P i' T T$ HF'iv J r>f »* V pPrFL «) 61 000
in?. r. o in 10 81010 1<v<. c n.J-.r,]!., A \ JTFPATJP^, UY TF_STT>G Ff.lQ C( VE Gt * C F 81020 lOtf , q GS^sO, 81030 1 ns, nn 9 Tzi,'- 61 0*10 1 06. 0 r-SR = GSrJ4G( 1 ) **2 81050 1 07, 1 A T F ' G S < - A C C 1 1 i 1 # 11 » 1 * 6.1060 1 0 A , c PPJVT T^T f- 1 Al_ v'ALl'KS N F Fjj*-CT)nf- 4^0 G ' A ^ I ^1 , T 61 070 5 oo. 11 TF f TP?) 17,17, J 2 81 060 lift. 1 ? 81090 111. 1 5 r M i ? M M ( / s x » u n t « M « , ' CALLS np- CHCFG. T^t. FT>AL F =S ft) 81 100 11?. r>« ji\,T i u, ( X{ l ) » l s i , ' 0 BU10 1 1 <• 1 'i (SVf 1 > *S (6Kj HI 120 1 1'J. IF flPKT^T) 1 7, 17,1b 81 no 11«5. 1 5 PM1M 1 ^ , (G(T)#Jri,*0 M H O 116, 1 6 FHCvA T Cb^f ' G = ' , <6F)/J,A) 1 81150 117. 1 7 PFT L A 61 160
l l « , r TEST ^FTHfp A XF I • NJ CALLS OF C A LC F G PAVF BFFv *Al>E 61 170
H * . 1 A TF (N A xf>"AXFl.rv)21 f 19, )Q 81 180 12*5 1 9 81190 1?1 . 2* Fi!?"A T (/«$*# 1 P'»*t L i , | / : k 9 ^ A ^ F ^ I b * ' CAl.t.S OF C A1 F F" G ' ) 61200 1??. r,n m 1 j 61210 1?3. c PBTs-T THF BtST VAIJ.lf. QF F t T f* 61220 12«. 21 TPTFSTsJPlFST»HHS(lP»TM) 81210 ias. TFf lPU'ST)??,??,i?S 61 240
1 2 * . ?? IPUSTsJPP 81250
1 •
P R I M \U, ( X ( T) , 1 = 1 , N ) I r. n a T A L'N •, 5 , i u X , ' " 1 , M u t o J ^-377-m/38 1 2 9 0
130. Tr UeRH'T)25.25,2u 81290
131 . ?u »RJ\T 16'.(GCT)«l = lfN;^ 81300
1 3 ? , C TEST AHET^ER A SPECIAL ITEPATIHN IS WEEDED, A'.O CALCULATE 81310
133. C THE CHANGE 1^ GKAQIEN'T ALO^G THE DIRECT 10 * OF 81320 134, c A SPECIAL ITERATION 81330 135. 25 ITSPECsITSPEC-1 81340 136, !F(ITS?EC)26.32#32 81350 137. ?6 DGGD=O. 81360 138, SGDD=O. 81370 13o, KDDsTOD 81380 u o , 00 ?8 I: ! , N 61390 141 . SUk' = 0 , 81400 142. KsT 81«10 143. K0=1 DO ' 61420 1 aa, J=t 81430 145. 1 05 JMJ-IHO6»l*7,l07 81 UUQ 146. 1 0 6 K0=KO+1 81450 147. SU-V = SUM + W (K ) * >s ( K D ) 81460 1 u.a, 81470 14Q, J = J+1 ft 1 4 8 0 150. GH in 105 8 1 49Q 151 . 1 07 np 27 J = I ^ 81500 15?. KD=KD+I 81510 153. SiJMrSUV + w (K) *w(KO) 81520 15u, 27 X = K+ 1 81530 155. KDO=«DD*1 8 1 540 1S6. SGOO = SGDO*G( T)*w(«<nD) 81550 157. 2C OGGOsOGGntS'MMSu'-' 81560
158. c CALCULATE TWP CORRECTION FOR A SF EC I AL ITERATI'V, 81570 159, c AMD REVISE THE ARRAY DO 81580 160, OS') = DM I M 1 ( DSS # GSO/OGGO ) 81590 16 1 , C-^SIGN(OSQRT (OSO),-SGOO) 81 600 16?. 00 29 1 = 1 , - 81610 163, ••««' ( 1 + I A ) s C * ••• f I • I 0 0 ) 81620 160 , 29 w( IfIxR)rw( J+IDD) 81630 165. KOn=IOO 81640 166, 00 30 ! s? , N ' 81650 167 . 00' 30 Js 1 , M 81 660 168 , KDOSK0041 81670 169, 30 81680 170, no 31 1 = 1f N 81690 171 • KODsKOOf1 81700 17?, 31 81710 173, TTSPEC=2' 61720 17/1, GO TO 51 81730
175, c CALCULATE THE GENERALIZED N-'E*" JTON CORRECTION TO X 81740 176, c AND PREDICT THE CURVATURE OF F ALUNG THE GRADIENT 81 750
177, 32 GGGG=0. 81760 178. 00 34 Js 1 # M 81770 179, / (T 4 I A A ) = 0 . 81 780 18o, SUv=0. 81790 181 . J=1 61800 182. K = I 81810 183, 1 OA IF fJ-I)109,110,110 81820 18*1, 109 C I -f I r« A ) = X ( J -f J W A ) • W ( J H • K ) * G ( J ) 81830 185. 'St.iMzSu* + w ( K ) * G ( J ) 81840 186, < = K 4 M - J 81850 187. JsJ+1 81860 188. GO TO 108 81870 189. 110 00 33 J s l 81880 190. W ( I 4 I XA ) s* ( I 4- I v«A ) «w ( THf K ) *G ( J ) 81690 191 . SiWsSUM*W('K ) *G( J) 81900 192. 33 K = K • I 81910 1Q3. 34 GGGGsGGGGtSuv*G(I) 61 920
194,
""C
""
TEST
WHETHER
TOSET
THECORRECTION
TO AMULTTPLE
OF"
"
j>-THF
GRADIENT
^195,
c19f>.
TPCGr,Gn*n&BSf
(;G(;G)*DSS»GSf;**3)35,35,37
197.
c SFTT*E
CORRECTION
VECTOR
A*Ul.TlPLE
OF THfc
GRADIENT
198,
35Cc-OSQ^T (DSS/GSiO)
1
99,
On 3*1=1,N
200,
3w(7tT>;A)sC*G(n
20
1 ,GO
202.
c
SET
THFOPTIMAL
STEEPEST
DESCENT
CORRECTION
J»··
*B20?,
c AK-i^ THEDIFFFRENCE
BETWEEN
'aA ANDIW
*C20'J,
37
Cs-GSQ/GGGG
205,
C4=nt
206.
CR=0,
207.
OO38
T=!,
20 P.
w(T+Tw8)sC*G(I)
20°.
(
+ '··C
)=*(
4I
WA)
-w(I
4IaR)
2to.
rc i;'( }I
tvR)
*···,(
+J
wf;)2
J 1 e 3 Cfi=C"<+'-'(T4l,
C)**2
212.
cINTERPOLATE
FURTHE CORRECTION
VECTOR
THE LIVE
A - WR2 ,
=D$ $
-C*C*G SC'2]/J,
cFOLLOW I
r^'GTHRfrE CARDS ARE NQT
Pfn-'EL
' S215,
P('f'zC
* CA4C+CB
2i
fr. TP(Oi.^.LT
.0,
)
OMMsO.
217.
thf A=OS
G-K-(C/(DA
HS ( a) 4DSQRT
( OUM))
,
(:
A )2l
A,
c
TEST
v.HER
TO USE
THFGENERALIZED
ME^TON1
CnRRECTIO*
219.
IF(
! »1
,)
39,41
, til220
,3q
on1= ,
221
. U0 ( 74 I)
=is(
I4I
-t8)
4 F A*V,( I
* c)
222.
c: XD R S STHE
CORRECT
J
DMVECTOR I
TERMS
(IF
THCR{.I-S (IF DD
223.
1224,
> = D225,
nn ti?I
1,^
226.
·8^
=5 > ( I
4 V'A) **?
227.
V(HTV.R)=04
228.
Wfl4l;..C)=i),
229,
up
J;1 ,23 ,
0 = )041231
. u? '-(
41.µ)
=w(
>wb)
4w( )
*w( wA4j)
232.
cREVISE THt
DIRECTIONS
INMfc
ARRAY DO233.
S=n,
231,
KKZX235,
43 F f·.«. f 4 I)
)ti5
,44 ,4S23^.
Utl r ·1237,
GO
TO43
23
A,
/iS KKsKK-1239.
P f <)
a8,
46 ,/J6240
, 4A. 5SS4'·: (I
-)
**2211
.CrOSORT(S*(S4A(1XP4KK)**?))
2"2.
CA=S/C
213.
CB=*(KK4lMJ)/C
24
4,
KOOsJDOf
N»*KK215.
on u?2i*>,
xnnsKnoti
247
, >·( J4 1*-c )rA(J
411-
C ) -f ·/( w 4 4t 1 *W( [)0
)218,
47 w(on)
=C
A*.·.(
DO---J) »c e
Aw(,)
wC)
219.
GO
45250
, aft Kf)0=I00251
. r>0 HITr2,
rx!252.
On 40 J t,
253.
nr. ) >251.
>·(
no )Sis(
Op
4N)
255,
Cr 1,/f)SQRT
(osw)
256.
0050
=1 .257
, = ^ >25*.
50
(Knn)=c*i-(
J41
·a)
259.
cAPPLY THE
CijPRECTIOM
VECTOR,
ANDCALCULATE
THF317-
930
81910
81950
81960
81970
81980
8
990
82000
82010
82020
82030
820*10
82050
82060
82070
82080
82090
82100
82110
82120
82130
82110
82150
82160
82170
82180
82190
82200
82210
82220
82230
8$210
82250
82260
82270
82280
82290
82300
82310
82320
82330
82310
82350
82360
82370
82380
82390
82100
82110
82120
82130
82410
82150
82160
82170
82180
82190
82500
82510
82520
82530
82510
82550
82560
82570
R?58n*60.
2611 .c
51
UHJtCTlVE fUNX TI UN -/ C82590
82600
262.
52
* ci*ixA)=x c n • * ci • I K A )82610
263.
S'AyC = ^AVC*l
82620
260,
c
'vHTE
THAT TripMF*T J ^
sT RlJC TI ON IS
'QT STANDARD FORTRAN! N82630
265.
CALL CALCFG(Nj,f
.
:tixAtn
.FA,w(iGA + n)
82640
266"".
" c
SET THF ERROR OF THE PREDICTED GRADIENT IN WR82650
267.
c
ALSO CALCULATE SO*E NUMBERS FOR RfVlsiK-G THE STEP-BO'.'^D
82660
268,
DG = 0,
82670
26Q.
'HGArft .
82680
270.DGGOsO,
826^0
271 .
•vRSCsO,82700
272.
DO54 1 = 1,*
82710
273.
SU*=0.
82720
27^,
<=I82730
275."
J=1
82730
276.
1 1 1
IP(J-I)11?il13,113
82750
277.
1 1 2
82760
278,
' K s K + ^ - J
82770
27Q,
J = J+ 1
62780
260,
GO TO1 \ 1
82790
261 .
1 13
DO 53 J= I » *82800
282.
Su^-s SL'
w't'*(•<)**( J* I *A}
8281 0
263.
53
"(S^*1
82820
28 a.
>
: ( T • T ) r w ( I + I G
A) -G (
Tj -S'l^
82830
255.
DG = 0r.*G( I )*>fI + I
'sA)
82840
286.
nGA = OGA + w(J*lGA)*fc(I*iw-A)
82850
287,
DG
GD = 0
G GD + S U
A M(I + 1
WAj
82660
288 ,
5o
*• Rs S = *
R S0 • '* (
I•
I* 3 ) * * 2
82870
269,
c
TEST<*EThER 10
DECREASE THE STE^-BOUND82880
290,
IF(ITSPEC*2)55
.bO
,60
82890
291,
55 IF (FA-F-n.1*DG-0,05*nQGD^57
,57
,56
82900
292,
56 OSS=fi,25*DSQ
82910
293,
GOTn 6 0
K2920
294.
c
TEST ».WETM£R TO INCREASE THE- STF.R-HQl.JND82930
295,
57
OSS=DSR82940
296.
IF f.vSSfv1»0»25*GSQ)59,59,5862950
297.
IF(DG-DGA-DGA)60r59,5R
82960
29A,
59 DSS = 4.*0S0
82970
299,
c
SeT'T^E DIFFERENCE BETWFE'J G^ADIFNTS82980
300,
6^ DQ 61 l s i . N
82990
301 .
6 1 •A( I + U C ) = *U*1GA)-G( T )
83000
302.
c
SET y, F AND G TO THF BEST CALCULATED VALUES8301 0
303.
IT^ETASI63020
30 a.
IF (F-FA)64
P64,62
83030
305,
62 c =
FA830^0
306.
DO63 Tr 1 , s;
83050
307 ,
X ( I) = v. (
I• I
X A )83060
308,
63
G ( I ) S W C H I G A )83070
309,
c
CAICOLATF SOWE VFCTQRS ANQ SCALAR PRODUCTS TO63080
310,
c
REVISE GG A\»o M83090
311 .
6/i
SD** = 0,83100
312.
GHD=0,
83110
313.
SEGsO,
83120
314.
DHDSO,83130
315.
DO66 1=1
83140
316.
to(T*TXA)s*W(ItIwA)
83150
317.
* ( I• IG A)s 0,
83160
318.
Ks
I H+I
83170
319.
J=1
83180
320.
1 1
a
IF(J-I)115M16,116
83190
321.
1 15
w ( I •
IX A ) s W (I • I X
A)
•
>
'
/
•
' ( K ) * A- ( J • I wc )
83200
322.
'* ( I• I G A ) s (I
4IG A ) • w (
K) *
s
« ( J • I
WA )
83210
323,
w = k • v - J
63220
324 .
J = ,H 1
83230
325.
GO TO] I
IX
83240
1
lb•.-
,(I + JXA)s
,A'(l4lXA)*W(K)*wtJ*IwC)
53db0
327.
•.-
,(I + JXA)s
,A'(l4lXA)*W(K)*wtJ*IwC)
8326032*.
:A»(T4JGA)S> (I+ I G A ) +w(K)**(J+IWA)
8327Q329.
65 < s X 4 1 "
83280330.
S0wsSD*+fc(I*IWA)*H(I+IWB)83290
331 .
RHHSGHO+WCI+!*C)*"(l4lGA) 63300332.
SEG = SEG4U)(I
+T*C)*W(l4lXA)
83310333.
66 DHO = DHD + k( I f!>A)*K(l4lGA)
83320334.
CTEST WHETHER THE USUAL CORRECTION TQ GG GIVES
83330335.
C V£ARSINGULARITY
833U033^.
HHT v = SFG*0
Hf)-GHD*GHO
83350337,
pn TO (67,70),I
THETA 8336033«.
67 TF(DABS(HDlv)-0,1*DSD*DSQ)66,7 0,70
83370339.
CCHANGE THE D I F F E R E f
JC F I N GRADIENTS TO AVOID SINGULARITY
83380340.
68
CASHDIV/(0SC*D5O)*0,1 83390341 ,
CR = GHD/DS
(J
-'0 .1
8340034?.
CTHE FOLLO^l^G THREE CARDS ARE *0T PQ*El'S
83410343.
D'i
"'Si. 9*CA + CR*CB
83420344 ,
IF (DU".LT,0.) "DUMSO," 83430"345.
CArCA / ( CA*CB*OSIGNi(()SQRT (OUi*.) , CA + C8))
63440346.
CF> = ( 1 ,-CA) *SDfVDSg
83450347,
00
601 = 1 ,
K' 83460"3 tJ A ,
C = C A *
( CR *
{I * 1 w A ) - w ( T 4
Tu B ) )
8347034
Q . v (l4ii--B)sKi4lwB)4C 83480350,
69 '>'(T*IrtC)s'w( J4IWC)4C
63490'351.
ITHFTAS2
83500352.
GO in 64
63510353,
r
RE'vist THE *ATSilCES "GG AND H
8352035".
70 CAsl ,/DSO
63530355.
rprSD»'*C A *CA
83540356.
CC=DHD/HD1V
83550357.
CDrGHP/HDIV
8356035*.
CE=SFG/HDIV
83570350.
835803*o .
r^O7 1 T = 1 , N
83590361 ,
on 71. J = T,N
83600362.
K = K41
83610363.
W ( K ) 2*• ( K )
4C
t * ( W (I
4I
WA ) *
W ( J 4I
WB
) 4 W ( J 4T
WA ) *
83620 W ( J4 J
IV6 ) )
3b /•,
t-C^*
;V(l4lwA)*W(j4lWA)
83630365.
71
.< ( K • TH
)=
W (K
4T
H )-CC * w
(1 4I X A
)*
W ( J4I X A J - CE *
w (I 4 T
8364 0 GA ) *
h ( J4 I G A j
36^ ,
\* C D * f
!• ( I4 I X
A) *
U (J
4I
G A) 4
'A' (J • I X A ) * W
( it T G A ) )
83650367.
GO m « 83660368.
E NO
83670377-
""J
Sii^rtf'UT J NE D RSER( ,r,X ,* , S ,DEL ,9HC
)90010
'IV.0LICIT
REAL*6(A-H,0-Z)fIMEGER*ti(l-N)
C******«************************************************* C C""MRECT"SEARC^·
SOL.MTin-j
OF 'NUMERICAL
ANDStatistical
PROBLEMS"
C 3V
KO«FRT
HQCKE
ANDT,
A,
JFFVES,
JAC*I
VOL
8 *02
(JI'LY
1962),
c
c
* -H'MdER
OF
VARIABLES
c
fFunction
minimized
and*ust rf
declared
external
c
1
\THE
· ·AI
PROQRA*
c t "
» ThF VAR
J
ABl.ES
C f&x -
Maximum NUm»*ER
OpxpLOR
A HRSEARCH
TOBE
ALLOWED
C
EPS
-SIZE
thatDEL
Can*£
c
del
-amount to re added
variables initially
c Rµ0 - A
NUMBER
BET*Ef*
0 and 1USED
TOREDUCE
DELC
c*********************************************************************
DIMENSION)
X(1) #PHJ
(ti5),
TM^TA
fti5)
C
<-ILL
HFUSED
TOKEEP
COUNT
OFT*E
EXPLORATORY SEARCHES
=
C
BEGlr ThE
DIRECT SEARCm PROCEDURE
C
COMPUTE THE FUNCTION
ATTHE
PRESENT
RASE
SsF(x)'
c
RfcGjN
TmE
ExPLORAIORv
SEARCH
1 nO
? 1=1,
PHTU)
=-X(I)
? COM
Sl=S
< sk 11
C
HAVE
>'E^AxjMUM
I'"f
OFEXPLORATORY
^nvES
' *
*·'*ADE?
F
(K.LE.fAy)
GOTO
3
C
TUF· ^ NUMBER
OF
EXPLORATORY
KqvES have BEEN
"ADE
*R
(
1 OB#11)
MAXRE
TURN
c
thfmay m ^
DUMBER
ofexploratory
^oves have
*·pee* ^ade
r
Rfr, V·:
A,NEXPLORATORY
'*OvF3 nO 5
1=1,N
P«T(I)5PHI(1)*0EL
PQprPUl
=F
(Phi
)
IF
(F0FPHI.LT.S1)
GO
TO tiv-1
(T)rPMj
(1)
-?.
*L
FOFP^IrF(PH
j)
IF
(F0FPmi.LT.S1)
GOTO
aPHI(I)=PHI(I)*DEL
GQ
TO5
US!=FOFPHI
CO^timie
c
FhD ofexploratory search
IY
(SI.LT.S)
GO
TO 7C
IS THE
STEP SI7E SMALL ENOUGH?
JF
(OEL.LT.EPS)
GO TO
6C
REDUCE
THE
STEP SIZE,
THFnDO
ANEXPLORATORY
SEARCH
OEL=RHn*r)EL
GO TO 1C
THE
STEP
SIZE
IS
S''-AI.L
ENOUGH FOR
CONVERGENCE
h
WRTTF
(106#12)
RETURN
C
RGI
PATTERN
M(,VES
7 Doß 1=1,
F
A(1
)
=>:(I
)
y(i)sPHHi)
6?#
s=s1
j77„
/»/<?
90620
6?,
ß continue90630
fcti„ do 9i=!,^
90640
6s,
p"t(1)=2,'* 1
( )- ( )
" ""90650
6*.
ch^ttmjf.
90660
67.cnfphi=f(phj)
90670
t>a. if
(fqfphi
,tt«
si)
go to 10
" ~ "
90680
6c.
c move was afailure.
go toexploratory
search
90690
70,
go . 190700
71 ,
0" si
=fnfphi" " " " """
"90710
7?,
c move w»s asuccess,
«
another
*ove
i* the ra*e
direction
90720
73.
go to 790730
7^,
11 fophatciho,75,'exploratory
searchs
have
been
made/
with nq
conve
9074b
75.
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90750
7ß.
1?
format('ocqnvergence
has been
reached*)
90760
77.
"-^--377-
?/9
Si,uprL:
N-tf
LiC^xSiM.K.
A,?
.fr,,FL.
· &.
1
T**CF
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00
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TPACE"
Fj_
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S
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7s c (
I
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r(
J)
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= 1 . * -()
=C . 6is)
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j) * * c . j ) * cj)
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5)
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J)
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1)
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3
ni=?fI)*FLC7)/Y^A(v
JF
(G1
.LF.O.
)
GO
TO
3
* C ) sP fI
) f C I)*OLUG
(
r,j )3
5
1 f ( 7)
= . c3
C
'y
\11e FTF
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J,
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5
J=1
, "5
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=1
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^ 7'·!
7F
R(*
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S '· JMiFD
F
FI
F
LAST
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ijnI-G^
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J
= 1 ,(
J , ^ 1)
s( J
)(
< ,J
)
( J )
7 cn?v 77
IF(
1, *1
)5
ß ) 7 F y ;(.|JGMF
7 Fl>
COLU"*
(
J , "?
^
1 = 4 ) no ßJ=1,f
(.J
,)
s .J
r1
, TF-(
7RACE
c I ) ,'vK
e)
r;p 7 rP(.J,f*P)=P(J,M*2)*A7n,J)*F(T)
t?,
crr.'TT.NUE
63
„ CDFTERV-T
µFCV)
arvDR("-m,m
+;>) b'J,PrtFv-fi,
377-
" 2
6S· - 1=1, *··66,
F
(npACF
(.rit
.01 67. FPiP Y=FnFv+ r I )6«f
CO- TMJE
69. vpp=y>??n
„R(*Pi
,^P2)=FPFv
71.
CSnL
VF_ THESvSTt*
Ff.RPHI)
A^O U(STORED
INPI(v.«H)i
7?.
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, D ,C# IS. 56}73 ,
usPj
f'· ))
7/4,
c
Cfu"D,JTE
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7^
.X"AR=YFAR*(Vt1
, ) 76. DO 11 1=1 , Ni 77. IF (JTWACf-t
J 5 ,*E,0)
, -53
78.
Si'-'so,
7 ·
*r. 50 J=160,
SU^=Si,M+^I
U)
*U cI,
J) 61. 1 COvT NI.'Eß?.
*CT)=-F(J)+/fI)*X&AR/yRAR*SU^*7(T
)B3
. GO 1 'J.S 3
m-(1.
065.
1 1 COr> H'lfc66.
CCH^PUTF
DFLCI)
87.
on\?
1=1,N
6R.^FLCT)=XC])-7(T)
6P.
F CT5ACP
CI
).»,'t,
0 3f>FLCT)5C,0
90. \ ? Cf'M !M'F-91,
C :µp.r F of<cn.WFPGF^CF
92,
OSQ=o,
93,
On \3 ici 9y, r>S^=^SC+DF
L () **?
95.
13Cn*TTNii£
6 , TF (
nsfJPT
( ),LE
, 1D«fe} ofcTURN97,
C PFU'u:v J RHP *··'
IMI7 FCRwtn
96,
CALL
1 (RHo,
DEL
. , AMI,,FI_ , YBAR,XBAR,
7# IPURE
, TRACE )PP,
C FS vA F ^E'* V( )
100,
1 ti 1= 1 ,N-'101.
tf c^ ct
( ),Ni ,
)
r, \u 1 02, 7(
) =7( +RHn*f3EL
( I )103,
1 CnvriMit10 ,
IF (TPRN.T.EQ,
1)
WRJTE
( 1 ^. 15
)(
7(I
) . 1= 1 ,)
.
('
7= ·»(71·
15.65)
106,
cDFTFRMJKE
IF
*Yd) LESS
THAWCOmmIN,
AMDIF
SOCALL
IT
107.
CTRACE
ELEMENT
1 OR. r>ns?
T =l , 1OP , TF (7(
).1
1,r.n*f·
I;0 7(
I)
=0,
?I
*ACF
U )
=1
Uo,
s?ch^TI^'IF
ill,
no mi11?,
end-d--
377-
»?2'
1 . 5ij ?r. i HPD,
.C# .5"^ ,SU"*
, ,I., 2
)?.
tk-putc
V
«Fai
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3.
ni^FASiu^
C(
)
,c(
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j # it ( )ti,
5!r;DrSU^v»Su^>
5.
=1
fe, C
cn^PiiTF
1WF LAMPT-ftpGSl
T1vfc
X·S7, 1 , *. no 1 i=i.* 9, IF
(0(1).GF.n,C)
GO TO 11 ,
x'=-Y f ] )/^(I
)11,
IF(f?^n.L
1 . yiGO TO
1i?,
=^=v13.
1 C?"'· Tr.MF1ti, c
CO^c<-Tt: THE
DIcFCT10!-iL
OF^lVAilvfe
15,
2 St,v=f)„n
16, *
= .
17,
r( ( ^, )
GO 31»,
SI!V-S|?MTP(7 )
+C)
ic, TF (
T,Ff:sL(
,e.neL(r?)
,CP.l
,Fr;eL
fm
G<"20,
ARG=f V (J W«hp*D
CI))
/ f Sl,MY+PHO*SU^D)
21,
ARG=APG*P(1)
2?,
TF(ARG.LE
.0,0)
GO 32*.
Sl-rS'-."*n
(I)
*Dl. L-G(
A«G)?u,
3 cn'-'TTMf25.
TFfSi'^.l.E.O.O)
PfcTUPK
26.
RhPsoXP*R*U
27.
KFYPrKfyP+l
2R,
GO m ?20,
F»jO1 , 51:a . J \= , S1 mF(v\
(
U, \ } , , , fc f0, ~, * #'<1·*
CP1
)?.
TvDt
1st
.*8( »^, .·7)
3,
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»Of^Pc
,N^CPJ
)
, yc 1), c
1
< SVKF THAT \ts
LESS
OP F.QII&L
TOTHE
9fc»
HF n-n.S,
,
*·c,Lf,K.^ci
r.n *» ·' Th rn >f< ·COV) R 7, QOt) ^ « ·" :·Rjr;e
»·." .
hE
' ,T5,
'LESS,
ft, · « !r1 , e ijo C 3=0.
10.
£9= .
1 1 . 3HI·QV 1 2. c 1v7-* _
S'J"F;CPVSTA^T^
1 <. 5R · '~·1 r·µ-1 1 , 757 · '=015.
rrPfcATt"
T^F <·.·(.' * \Q16.
^ 5· Jc1 / 17, • · 1 ° .,,!)
= fI
,. . .r.· * ';f2*.
C
11<·GI
· ut v.4 j n.\pf
,ff_
m_'RF
2i
. -51
J=12^.
C 7»«F> ^·
f.·L'! ' ·1V&L,!F
23.
7Vf 1 ,,? .
5? , ,-?s.
TF frv.^sf
)eGT ,( *#<
scr>(,,!))
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TC.'5?
2*.
]
vmrr)( I ,J)
27,
2«.
S? ; · 11F2»,
TF('<;«·.·,"
f:elu
Tf- «j/3^.
T' r r «.·, ,·r;p * s
U
Pi'T 'J
,y''**C^'·
···'< V A1..11F fir. f)I
- ^ .. 31 . 7 S fv = 5 '32.
53
JCra=.i.'-P3
33.
r>ii'-'vV=ncTrO,,
JCf.L
)3'J,
r^nur» ,JCni)rD(J,
JCr<)
3S,
< J, -1CnL
1=Di·-3A,
5
3 · J»..«.f
37 , r r Ts" TF 61.!, F F''t: S RFLO'^JAf-O'-Al
3A,
5/j
,1 3.1 13°,
r· s-Li , fLf. =((
,/·>(..r,.J)
0 5 , r.r- r;,K(;nL=J,'^l
U?. *r· ,^c.fv ) =r- ('. '-rriu
)-rir *0 (j
,)
^3.
S 1 c;iv 1 7,·«J<J , r
CnrP-iTf-
VA^Ht
FM^7u£
*· 7 Fk'·']
*jA'-!T'JS, F