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fock2.f
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SUBROUTINE FOCK2(F, PTOT, P, W, WJ, WK, NUMAT, NAT, NFIRST,
1NMIDLE, NLAST)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION F(*), PTOT(*), WJ(*), WK(*), NFIRST(*), NMIDLE(*),
1 NLAST(*), P(*), W(*)
DOUBLE PRECISION WJ,WK
C***********************************************************************
C
C FOCK2 FORMS THE TWO-ELECTRON TWO-CENTER REPULSION PART OF THE FOCK
C MATRIX
C ON INPUT PTOT = TOTAL DENSITY MATRIX.
C P = ALPHA OR BETA DENSITY MATRIX.
C W = TWO-ELECTRON INTEGRAL MATRIX.
C
C ON OUTPUT F = PARTIAL FOCK MATRIX
C***********************************************************************
COMMON /EULER / TVEC(3,3), ID
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
COMMON /NUMCAL/ NUMCAL
COMMON /KEYWRD/ KEYWRD
COMMON /WORK4 / PTOT2
C COSMO change
LOGICAL ISEPS, USEPS, UPDA
COMMON /ISEPS/ ISEPS, USEPS, UPDA
C end of COSMO change
SAVE IFACT,I1FACT, IONE, LID
DIMENSION IFACT(MAXORB),
1I1FACT(MAXORB), JINDEX(256), KINDEX(256), IJPERM(10), LLPERM(10),
2PK(16), PJA(16), PJB(16), MMPERM(10),
3PTOT2(NUMATM,16), JJNDEX(256)
CHARACTER*241 KEYWRD
LOGICAL LID
DATA ICALCN/0/
IF(ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
C
C SET UP ARRAY OF LOWER HALF TRIANGLE INDICES (PASCAL'S TRIANGLE)
C
DO 10 I=1,MAXORB
IFACT(I)=(I*(I-1))/2
10 I1FACT(I)=IFACT(I)+I
C
C SET UP GATHER-SCATTER TYPE ARRAYS FOR USE WITH TWO-ELECTRON
C INTEGRALS. JINDEX ARE THE INDICES OF THE J-INTEGRALS FOR ATOM I
C INTEGRALS. JJNDEX ARE THE INDICES OF THE J-INTEGRALS FOR ATOM J
C KINDEX ARE THE INDICES OF THE K-INTEGRALS
C
M=0
DO 20 I=1,4
DO 20 J=1,4
IJ=MIN(I,J)
JI=I+J-IJ
DO 20 K=1,4
IK=MIN(I,K)
KI=I+K-IK
DO 20 L=1,4
M=M+1
KL=MIN(K,L)
LK=K+L-KL
JL=MIN(J,L)
LJ=J+L-JL
KINDEX(M)= IFACT(LJ) +JL + 10*( IFACT(KI) +IK) -10
20 JINDEX(M)=(IFACT(JI) + IJ)*10 + IFACT(LK) + KL - 10
L=0
DO 30 I=1,4
I1=(I-1)*4
DO 30 J=1,I
I1=I1+1
L=L+1
IJPERM(L)=I1
MMPERM(L)=IJPERM(L)-16
LLPERM(L)=(I1-1)*16
30 CONTINUE
L=0
DO 40 I=1,10
M=MMPERM(I)
L=LLPERM(I)
DO 40 K=1,16
L=L+1
M=M+16
40 JJNDEX(L)=JINDEX(M)
LID=(ID.EQ.0)
IONE=1
IF(ID.NE.0)IONE=0
C
C END OF INITIALIZATION
C
ENDIF
IF(ITYPE.EQ.4) GOTO 200
C
C START OF MNDO, AM1, OR PM3 OPTION
C
KK=0
L=0
DO 60 I=1,NUMAT
IA=NFIRST(I)
IB=NLAST(I)
M=0
DO 50 J=IA,IB
DO 50 K=IA,IB
M=M+1
JK=MIN(J,K)
KJ=K+J-JK
JK=JK+(KJ*(KJ-1))/2
PTOT2(I,M)=PTOT(JK)
50 CONTINUE
60 CONTINUE
DO 190 II=1,NUMAT
IA=NFIRST(II)
IB=NLAST(II)
C
C IF NUMAT=2 THEN WE ARE IN A DERIVATIVE OR IN A MOLECULE CALCULATION
C
IF(NUMAT.NE.2)THEN
IMINUS=II-IONE
ELSE
IMINUS=II-1
ENDIF
DO 180 JJ=1,IMINUS
JA=NFIRST(JJ)
JB=NLAST(JJ)
JC=NMIDLE(JJ)
IF(LID) THEN
IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN
C
C HEAVY-ATOM - HEAVY-ATOM
C
C EXTRACT COULOMB TERMS
C
DO 70 I=1,16
PJA(I)=PTOT2(II,I)
70 PJB(I)=PTOT2(JJ,I)
C
C COULOMB TERMS
C
CALL JAB(IA,JA,LLPERM,JINDEX, JJNDEX, PJA,PJB,W(KK+1),
1F)
C
C EXCHANGE TERMS
C
C
C EXTRACT INTERSECTION OF ATOMS II AND JJ IN THE SPIN DENSITY MATRIX
C
L=0
DO 80 I=IA,IB
I1=IFACT(I)+JA
DO 80 J=I1,I1+3
L=L+1
80 PK(L)=P(J)
CALL KAB(IA,JA, PK, W(KK+1), KINDEX, F)
KK=KK+100
ELSEIF(IB-IA.GE.3.AND.JA.EQ.JB)THEN
C
C LIGHT-ATOM - HEAVY-ATOM
C
C
C COULOMB TERMS
C
SUMDIA=0.D0
SUMOFF=0.D0
LL=I1FACT(JA)
K=0
DO 100 I=0,3
J1=IFACT(IA+I)+IA-1
DO 90 J=0,I-1
K=K+1
J1=J1+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
90 SUMOFF=SUMOFF+PTOT(J1)*W(KK+K)
J1=J1+1
K=K+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
100 SUMDIA=SUMDIA+PTOT(J1)*W(KK+K)
F(LL)=F(LL)+SUMOFF*2.D0+SUMDIA
C
C EXCHANGE TERMS
C
C
C EXTRACT INTERSECTION OF ATOMS II AND JJ IN THE SPIN DENSITY MATRIX
C
K=0
DO 120 I=IA,IB
I1=IFACT(I)+JA
SUM=0.D0
DO 110 J=IA,IB
K=K+1
J1=IFACT(J)+JA
110 SUM=SUM+P(J1)*W(KK+JINDEX(K))
120 F(I1)=F(I1)-SUM
KK=KK+10
ELSEIF(JB-JA.GE.3.AND.IA.EQ.IB)THEN
C
C HEAVY-ATOM - LIGHT-ATOM
C
C
C COULOMB TERMS
C
SUMDIA=0.D0
SUMOFF=0.D0
LL=I1FACT(IA)
K=0
DO 140 I=0,3
J1=IFACT(JA+I)+JA-1
DO 130 J=0,I-1
K=K+1
J1=J1+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
130 SUMOFF=SUMOFF+PTOT(J1)*W(KK+K)
J1=J1+1
K=K+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
140 SUMDIA=SUMDIA+PTOT(J1)*W(KK+K)
F(LL)=F(LL)+SUMOFF*2.D0+SUMDIA
C
C EXCHANGE TERMS
C
C
C EXTRACT INTERSECTION OF ATOMS II AND JJ IN THE SPIN DENSITY MATRIX
C
K=IFACT(IA)+JA
J=0
DO 160 I=K,K+3
SUM=0.D0
DO 150 L=K,K+3
J=J+1
150 SUM=SUM+P(L)*W(KK+JINDEX(J))
160 F(I)=F(I)-SUM
KK=KK+10
ELSEIF(JB.EQ.JA.AND.IA.EQ.IB)THEN
C
C LIGHT-ATOM - LIGHT-ATOM
C
I1=I1FACT(IA)
J1=I1FACT(JA)
IJ=I1+JA-IA
F(I1)=F(I1)+PTOT(J1)*W(KK+1)
F(J1)=F(J1)+PTOT(I1)*W(KK+1)
F(IJ)=F(IJ)-P (IJ)*W(KK+1)
KK=KK+1
ENDIF
ELSE
DO 170 I=IA,IB
KA=IFACT(I)
DO 170 J=IA,I
KB=IFACT(J)
IJ=KA+J
AA=2.0D00
IF (I.EQ.J) AA=1.0D00
DO 170 K=JA,JC
KC=IFACT(K)
IF(I.GE.K) THEN
IK=KA+K
ELSE
IK=0
ENDIF
IF(J.GE.K) THEN
JK=KB+K
ELSE
JK=0
ENDIF
DO 170 L=JA,K
IF(I.GE.L) THEN
IL=KA+L
ELSE
IL=0
ENDIF
IF(J.GE.L) THEN
JL=KB+L
ELSE
JL=0
ENDIF
KL=KC+L
BB=2.0D00
IF (K.EQ.L) BB=1.0D00
KK=KK+1
AJ=WJ(KK)
AK=WK(KK)
C
C A IS THE REPULSION INTEGRAL (I,J/K,L) WHERE ORBITALS I AND J ARE
C ON ATOM II, AND ORBITALS K AND L ARE ON ATOM JJ.
C AA AND BB ARE CORRECTION FACTORS SINCE
C (I,J/K,L)=(J,I/K,L)=(I,J/L,K)=(J,I/L,K)
C IJ IS THE LOCATION OF THE MATRIX ELEMENTS BETWEEN ATOMIC ORBITALS
C I AND J. SIMILARLY FOR IK ETC.
C
C THIS FORMS THE TWO-ELECTRON TWO-CENTER REPULSION PART OF THE FOCK
C MATRIX. THE CODE HERE IS HARD TO FOLLOW, AND IMPOSSIBLE TO MODIFY!,
C BUT IT WORKS,
IF(KL.LE.IJ)THEN
IF(I.EQ.K.AND.AA+BB.LT.2.1D0)THEN
BB=BB*0.5D0
AA=AA*0.5D0
F(IJ)=F(IJ)+BB*AJ*PTOT(KL)
F(KL)=F(KL)+AA*AJ*PTOT(IJ)
ELSE
F(IJ)=F(IJ)+BB*AJ*PTOT(KL)
F(KL)=F(KL)+AA*AJ*PTOT(IJ)
A=AK*AA*BB*0.25D0
F(IK)=F(IK)-A*P(JL)
F(IL)=F(IL)-A*P(JK)
F(JK)=F(JK)-A*P(IL)
F(JL)=F(JL)-A*P(IK)
ENDIF
ENDIF
170 CONTINUE
ENDIF
180 CONTINUE
190 CONTINUE
C COSMO change
C The following routine adds the dielectric corretion to F
IF (USEPS) CALL ADDFCK (F,P,NUMAT,NAT,NFIRST,NLAST)
C A. Klamt 18.7.91
C end of COSMO change
RETURN
C
C START OF MINDO/3 OPTION
C
200 KR=0
DO 230 II=1,NUMAT
IA=NFIRST(II)
IB=NLAST(II)
IM1=II-IONE
DO 220 JJ=1,IM1
KR=KR+1
IF(LID)THEN
ELREP=W(KR)
ELEXC=ELREP
ELSE
ELREP=WJ(KR)
ELEXC=WK(KR)
ENDIF
JA=NFIRST(JJ)
JB=NLAST(JJ)
DO 210 I=IA,IB
KA=IFACT(I)
KK=KA+I
DO 210 K=JA,JB
LL=I1FACT(K)
IK=KA+K
F(KK)=F(KK)+PTOT(LL)*ELREP
F(LL)=F(LL)+PTOT(KK)*ELREP
210 F(IK)=F(IK)-P(IK)*ELEXC
220 CONTINUE
230 CONTINUE
RETURN
END
SUBROUTINE JAB(IA,JA,LLPERM,JINDEX, JJNDEX,PJA,PJB,W, F)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION LLPERM(10), PJA(16), PJB(16), W(*), F(*),
1JINDEX(256), JJNDEX(256), SUMA(10), SUMB(10)
C
C FOR VECTOR MACHINES, REMOVE THE ARRAYS SUMA AND SUMB, UNCOMMENT
C THE LINES MARKED CVECTOR, AND COMMENT OUT THE SECOND WHOLE PART
C OF THE SUBROUTINE
CVECTOR I=0
CVECTOR DO 100 I5=1,4
CVECTOR IIA=IA+I5-1
CVECTOR IJA=JA+I5-1
CVECTOR IOFF=(IIA*(IIA-1))/2+IA-1
CVECTOR JOFF=(IJA*(IJA-1))/2+JA-1
CVECTOR DO 100 I6=1,I5
CVECTOR IOFF=IOFF+1
CVECTOR JOFF=JOFF+1
CVECTOR I=I+1
CVECTOR L=LLPERM(I)
CVECTOR SUMA=0
CVECTOR SUMB=0
CVECTOR DO 90 K=1,16
CVECTOR L=L+1
CVECTOR SUMB=SUMB+PJA(K)*W(JJNDEX(L))
CVECTOR 90 SUMA=SUMA+PJB(K)*W(JINDEX(L))
CVECTOR F(IOFF)=F(IOFF)+SUMA
CVECTOR 100 F(JOFF)=F(JOFF)+SUMB
SUMA( 1)=
1+PJA( 1)*W( 1)+PJA( 2)*W( 11)+PJA( 3)*W( 31)+PJA( 4)*W( 61)
2+PJA( 5)*W( 11)+PJA( 6)*W( 21)+PJA( 7)*W( 41)+PJA( 8)*W( 71)
3+PJA( 9)*W( 31)+PJA(10)*W( 41)+PJA(11)*W( 51)+PJA(12)*W( 81)
4+PJA(13)*W( 61)+PJA(14)*W( 71)+PJA(15)*W( 81)+PJA(16)*W( 91)
SUMA( 2)=
1+PJA( 1)*W( 2)+PJA( 2)*W( 12)+PJA( 3)*W( 32)+PJA( 4)*W( 62)
2+PJA( 5)*W( 12)+PJA( 6)*W( 22)+PJA( 7)*W( 42)+PJA( 8)*W( 72)
3+PJA( 9)*W( 32)+PJA(10)*W( 42)+PJA(11)*W( 52)+PJA(12)*W( 82)
4+PJA(13)*W( 62)+PJA(14)*W( 72)+PJA(15)*W( 82)+PJA(16)*W( 92)
SUMA( 3)=
1+PJA( 1)*W( 3)+PJA( 2)*W( 13)+PJA( 3)*W( 33)+PJA( 4)*W( 63)
2+PJA( 5)*W( 13)+PJA( 6)*W( 23)+PJA( 7)*W( 43)+PJA( 8)*W( 73)
3+PJA( 9)*W( 33)+PJA(10)*W( 43)+PJA(11)*W( 53)+PJA(12)*W( 83)
4+PJA(13)*W( 63)+PJA(14)*W( 73)+PJA(15)*W( 83)+PJA(16)*W( 93)
SUMA( 4)=
1+PJA( 1)*W( 4)+PJA( 2)*W( 14)+PJA( 3)*W( 34)+PJA( 4)*W( 64)
2+PJA( 5)*W( 14)+PJA( 6)*W( 24)+PJA( 7)*W( 44)+PJA( 8)*W( 74)
3+PJA( 9)*W( 34)+PJA(10)*W( 44)+PJA(11)*W( 54)+PJA(12)*W( 84)
4+PJA(13)*W( 64)+PJA(14)*W( 74)+PJA(15)*W( 84)+PJA(16)*W( 94)
SUMA( 5)=
1+PJA( 1)*W( 5)+PJA( 2)*W( 15)+PJA( 3)*W( 35)+PJA( 4)*W( 65)
2+PJA( 5)*W( 15)+PJA( 6)*W( 25)+PJA( 7)*W( 45)+PJA( 8)*W( 75)
3+PJA( 9)*W( 35)+PJA(10)*W( 45)+PJA(11)*W( 55)+PJA(12)*W( 85)
4+PJA(13)*W( 65)+PJA(14)*W( 75)+PJA(15)*W( 85)+PJA(16)*W( 95)
SUMA( 6)=
1+PJA( 1)*W( 6)+PJA( 2)*W( 16)+PJA( 3)*W( 36)+PJA( 4)*W( 66)
2+PJA( 5)*W( 16)+PJA( 6)*W( 26)+PJA( 7)*W( 46)+PJA( 8)*W( 76)
3+PJA( 9)*W( 36)+PJA(10)*W( 46)+PJA(11)*W( 56)+PJA(12)*W( 86)
4+PJA(13)*W( 66)+PJA(14)*W( 76)+PJA(15)*W( 86)+PJA(16)*W( 96)
SUMA( 7)=
1+PJA( 1)*W( 7)+PJA( 2)*W( 17)+PJA( 3)*W( 37)+PJA( 4)*W( 67)
2+PJA( 5)*W( 17)+PJA( 6)*W( 27)+PJA( 7)*W( 47)+PJA( 8)*W( 77)
3+PJA( 9)*W( 37)+PJA(10)*W( 47)+PJA(11)*W( 57)+PJA(12)*W( 87)
4+PJA(13)*W( 67)+PJA(14)*W( 77)+PJA(15)*W( 87)+PJA(16)*W( 97)
SUMA( 8)=
1+PJA( 1)*W( 8)+PJA( 2)*W( 18)+PJA( 3)*W( 38)+PJA( 4)*W( 68)
2+PJA( 5)*W( 18)+PJA( 6)*W( 28)+PJA( 7)*W( 48)+PJA( 8)*W( 78)
3+PJA( 9)*W( 38)+PJA(10)*W( 48)+PJA(11)*W( 58)+PJA(12)*W( 88)
4+PJA(13)*W( 68)+PJA(14)*W( 78)+PJA(15)*W( 88)+PJA(16)*W( 98)
SUMA( 9)=
1+PJA( 1)*W( 9)+PJA( 2)*W( 19)+PJA( 3)*W( 39)+PJA( 4)*W( 69)
2+PJA( 5)*W( 19)+PJA( 6)*W( 29)+PJA( 7)*W( 49)+PJA( 8)*W( 79)
3+PJA( 9)*W( 39)+PJA(10)*W( 49)+PJA(11)*W( 59)+PJA(12)*W( 89)
4+PJA(13)*W( 69)+PJA(14)*W( 79)+PJA(15)*W( 89)+PJA(16)*W( 99)
SUMA(10)=
1+PJA( 1)*W( 10)+PJA( 2)*W( 20)+PJA( 3)*W( 40)+PJA( 4)*W( 70)
2+PJA( 5)*W( 20)+PJA( 6)*W( 30)+PJA( 7)*W( 50)+PJA( 8)*W( 80)
3+PJA( 9)*W( 40)+PJA(10)*W( 50)+PJA(11)*W( 60)+PJA(12)*W( 90)
4+PJA(13)*W( 70)+PJA(14)*W( 80)+PJA(15)*W( 90)+PJA(16)*W(100)
SUMB( 1)=
1+PJB( 1)*W( 1)+PJB( 2)*W( 2)+PJB( 3)*W( 4)+PJB( 4)*W( 7)
2+PJB( 5)*W( 2)+PJB( 6)*W( 3)+PJB( 7)*W( 5)+PJB( 8)*W( 8)
3+PJB( 9)*W( 4)+PJB(10)*W( 5)+PJB(11)*W( 6)+PJB(12)*W( 9)
4+PJB(13)*W( 7)+PJB(14)*W( 8)+PJB(15)*W( 9)+PJB(16)*W( 10)
SUMB( 2)=
1+PJB( 1)*W( 11)+PJB( 2)*W( 12)+PJB( 3)*W( 14)+PJB( 4)*W( 17)
2+PJB( 5)*W( 12)+PJB( 6)*W( 13)+PJB( 7)*W( 15)+PJB( 8)*W( 18)
3+PJB( 9)*W( 14)+PJB(10)*W( 15)+PJB(11)*W( 16)+PJB(12)*W( 19)
4+PJB(13)*W( 17)+PJB(14)*W( 18)+PJB(15)*W( 19)+PJB(16)*W( 20)
SUMB( 3)=
1+PJB( 1)*W( 21)+PJB( 2)*W( 22)+PJB( 3)*W( 24)+PJB( 4)*W( 27)
2+PJB( 5)*W( 22)+PJB( 6)*W( 23)+PJB( 7)*W( 25)+PJB( 8)*W( 28)
3+PJB( 9)*W( 24)+PJB(10)*W( 25)+PJB(11)*W( 26)+PJB(12)*W( 29)
4+PJB(13)*W( 27)+PJB(14)*W( 28)+PJB(15)*W( 29)+PJB(16)*W( 30)
SUMB( 4)=
1+PJB( 1)*W( 31)+PJB( 2)*W( 32)+PJB( 3)*W( 34)+PJB( 4)*W( 37)
2+PJB( 5)*W( 32)+PJB( 6)*W( 33)+PJB( 7)*W( 35)+PJB( 8)*W( 38)
3+PJB( 9)*W( 34)+PJB(10)*W( 35)+PJB(11)*W( 36)+PJB(12)*W( 39)
4+PJB(13)*W( 37)+PJB(14)*W( 38)+PJB(15)*W( 39)+PJB(16)*W( 40)
SUMB( 5)=
1+PJB( 1)*W( 41)+PJB( 2)*W( 42)+PJB( 3)*W( 44)+PJB( 4)*W( 47)
2+PJB( 5)*W( 42)+PJB( 6)*W( 43)+PJB( 7)*W( 45)+PJB( 8)*W( 48)
3+PJB( 9)*W( 44)+PJB(10)*W( 45)+PJB(11)*W( 46)+PJB(12)*W( 49)
4+PJB(13)*W( 47)+PJB(14)*W( 48)+PJB(15)*W( 49)+PJB(16)*W( 50)
SUMB( 6)=
1+PJB( 1)*W( 51)+PJB( 2)*W( 52)+PJB( 3)*W( 54)+PJB( 4)*W( 57)
2+PJB( 5)*W( 52)+PJB( 6)*W( 53)+PJB( 7)*W( 55)+PJB( 8)*W( 58)
3+PJB( 9)*W( 54)+PJB(10)*W( 55)+PJB(11)*W( 56)+PJB(12)*W( 59)
4+PJB(13)*W( 57)+PJB(14)*W( 58)+PJB(15)*W( 59)+PJB(16)*W( 60)
SUMB( 7)=
1+PJB( 1)*W( 61)+PJB( 2)*W( 62)+PJB( 3)*W( 64)+PJB( 4)*W( 67)
2+PJB( 5)*W( 62)+PJB( 6)*W( 63)+PJB( 7)*W( 65)+PJB( 8)*W( 68)
3+PJB( 9)*W( 64)+PJB(10)*W( 65)+PJB(11)*W( 66)+PJB(12)*W( 69)
4+PJB(13)*W( 67)+PJB(14)*W( 68)+PJB(15)*W( 69)+PJB(16)*W( 70)
SUMB( 8)=
1+PJB( 1)*W( 71)+PJB( 2)*W( 72)+PJB( 3)*W( 74)+PJB( 4)*W( 77)
2+PJB( 5)*W( 72)+PJB( 6)*W( 73)+PJB( 7)*W( 75)+PJB( 8)*W( 78)
3+PJB( 9)*W( 74)+PJB(10)*W( 75)+PJB(11)*W( 76)+PJB(12)*W( 79)
4+PJB(13)*W( 77)+PJB(14)*W( 78)+PJB(15)*W( 79)+PJB(16)*W( 80)
SUMB( 9)=
1+PJB( 1)*W( 81)+PJB( 2)*W( 82)+PJB( 3)*W( 84)+PJB( 4)*W( 87)
2+PJB( 5)*W( 82)+PJB( 6)*W( 83)+PJB( 7)*W( 85)+PJB( 8)*W( 88)
3+PJB( 9)*W( 84)+PJB(10)*W( 85)+PJB(11)*W( 86)+PJB(12)*W( 89)
4+PJB(13)*W( 87)+PJB(14)*W( 88)+PJB(15)*W( 89)+PJB(16)*W( 90)
SUMB(10)=
1+PJB( 1)*W( 91)+PJB( 2)*W( 92)+PJB( 3)*W( 94)+PJB( 4)*W( 97)
2+PJB( 5)*W( 92)+PJB( 6)*W( 93)+PJB( 7)*W( 95)+PJB( 8)*W( 98)
3+PJB( 9)*W( 94)+PJB(10)*W( 95)+PJB(11)*W( 96)+PJB(12)*W( 99)
4+PJB(13)*W( 97)+PJB(14)*W( 98)+PJB(15)*W( 99)+PJB(16)*W(100)
I=0
DO 10 I5=1,4
IIA=IA+I5-1
IJA=JA+I5-1
IOFF=(IIA*(IIA-1))/2+IA-1
JOFF=(IJA*(IJA-1))/2+JA-1
DO 10 I6=1,I5
IOFF=IOFF+1
JOFF=JOFF+1
I=I+1
F(IOFF)=F(IOFF)+SUMB(I)
10 F(JOFF)=F(JOFF)+SUMA(I)
RETURN
END
SUBROUTINE KAB(IA,JA, PK, W, KINDEX, F)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION PK(*), W(*), F(*),KINDEX(256), SUM(16)
C
C FOR VECTOR MACHINES, REMOVE THE ARRAY SUM, UNCOMMENT THE LINES
C MARKED CVECTOR, AND COMMENT OUT THE SECOND WHOLE PART OF THE
C SUBROUTINE
C
CVECTOR L=0
CVECTOR M=0
CVECTOR DO 130 J1=IA,IA+3
CVECTOR J=(J1*(J1-1))/2
CVECTOR DO 130 J2=JA,JA+3
CVECTOR M=M+1
CVECTOR IF(IA.GT.JA)THEN
CVECTOR J3=J+J2
CVECTOR ELSE
CVECTOR J3=J1+(J2*(J2-1))/2
CVECTOR ENDIF
CVECTOR SUM=0
CVECTOR DO 120 I=1,16
CVECTOR L=L+1
CVECTOR 120 SUM=SUM+PK(I)*W(KINDEX(L))
CVECTOR 130 F(J3)=F(J3)-SUM
SUM( 1)=
1+PK( 1)*W( 1)+PK( 2)*W( 2)+PK( 3)*W( 4)+PK( 4)*W( 7)
2+PK( 5)*W( 11)+PK( 6)*W( 12)+PK( 7)*W( 14)+PK( 8)*W( 17)
3+PK( 9)*W( 31)+PK(10)*W( 32)+PK(11)*W( 34)+PK(12)*W( 37)
4+PK(13)*W( 61)+PK(14)*W( 62)+PK(15)*W( 64)+PK(16)*W( 67)
SUM( 2)=
1+PK( 1)*W( 2)+PK( 2)*W( 3)+PK( 3)*W( 5)+PK( 4)*W( 8)
2+PK( 5)*W( 12)+PK( 6)*W( 13)+PK( 7)*W( 15)+PK( 8)*W( 18)
3+PK( 9)*W( 32)+PK(10)*W( 33)+PK(11)*W( 35)+PK(12)*W( 38)
4+PK(13)*W( 62)+PK(14)*W( 63)+PK(15)*W( 65)+PK(16)*W( 68)
SUM( 3)=
1+PK( 1)*W( 4)+PK( 2)*W( 5)+PK( 3)*W( 6)+PK( 4)*W( 9)
2+PK( 5)*W( 14)+PK( 6)*W( 15)+PK( 7)*W( 16)+PK( 8)*W( 19)
3+PK( 9)*W( 34)+PK(10)*W( 35)+PK(11)*W( 36)+PK(12)*W( 39)
4+PK(13)*W( 64)+PK(14)*W( 65)+PK(15)*W( 66)+PK(16)*W( 69)
SUM( 4)=
1+PK( 1)*W( 7)+PK( 2)*W( 8)+PK( 3)*W( 9)+PK( 4)*W( 10)
2+PK( 5)*W( 17)+PK( 6)*W( 18)+PK( 7)*W( 19)+PK( 8)*W( 20)
3+PK( 9)*W( 37)+PK(10)*W( 38)+PK(11)*W( 39)+PK(12)*W( 40)
4+PK(13)*W( 67)+PK(14)*W( 68)+PK(15)*W( 69)+PK(16)*W( 70)
SUM( 5)=
1+PK( 1)*W( 11)+PK( 2)*W( 12)+PK( 3)*W( 14)+PK( 4)*W( 17)
2+PK( 5)*W( 21)+PK( 6)*W( 22)+PK( 7)*W( 24)+PK( 8)*W( 27)
3+PK( 9)*W( 41)+PK(10)*W( 42)+PK(11)*W( 44)+PK(12)*W( 47)
4+PK(13)*W( 71)+PK(14)*W( 72)+PK(15)*W( 74)+PK(16)*W( 77)
SUM( 6)=
1+PK( 1)*W( 12)+PK( 2)*W( 13)+PK( 3)*W( 15)+PK( 4)*W( 18)
2+PK( 5)*W( 22)+PK( 6)*W( 23)+PK( 7)*W( 25)+PK( 8)*W( 28)
3+PK( 9)*W( 42)+PK(10)*W( 43)+PK(11)*W( 45)+PK(12)*W( 48)
4+PK(13)*W( 72)+PK(14)*W( 73)+PK(15)*W( 75)+PK(16)*W( 78)
SUM( 7)=
1+PK( 1)*W( 14)+PK( 2)*W( 15)+PK( 3)*W( 16)+PK( 4)*W( 19)
2+PK( 5)*W( 24)+PK( 6)*W( 25)+PK( 7)*W( 26)+PK( 8)*W( 29)
3+PK( 9)*W( 44)+PK(10)*W( 45)+PK(11)*W( 46)+PK(12)*W( 49)
4+PK(13)*W( 74)+PK(14)*W( 75)+PK(15)*W( 76)+PK(16)*W( 79)
SUM( 8)=
1+PK( 1)*W( 17)+PK( 2)*W( 18)+PK( 3)*W( 19)+PK( 4)*W( 20)
2+PK( 5)*W( 27)+PK( 6)*W( 28)+PK( 7)*W( 29)+PK( 8)*W( 30)
3+PK( 9)*W( 47)+PK(10)*W( 48)+PK(11)*W( 49)+PK(12)*W( 50)
4+PK(13)*W( 77)+PK(14)*W( 78)+PK(15)*W( 79)+PK(16)*W( 80)
SUM( 9)=
1+PK( 1)*W( 31)+PK( 2)*W( 32)+PK( 3)*W( 34)+PK( 4)*W( 37)
2+PK( 5)*W( 41)+PK( 6)*W( 42)+PK( 7)*W( 44)+PK( 8)*W( 47)
3+PK( 9)*W( 51)+PK(10)*W( 52)+PK(11)*W( 54)+PK(12)*W( 57)
4+PK(13)*W( 81)+PK(14)*W( 82)+PK(15)*W( 84)+PK(16)*W( 87)
SUM(10)=
1+PK( 1)*W( 32)+PK( 2)*W( 33)+PK( 3)*W( 35)+PK( 4)*W( 38)
2+PK( 5)*W( 42)+PK( 6)*W( 43)+PK( 7)*W( 45)+PK( 8)*W( 48)
3+PK( 9)*W( 52)+PK(10)*W( 53)+PK(11)*W( 55)+PK(12)*W( 58)
4+PK(13)*W( 82)+PK(14)*W( 83)+PK(15)*W( 85)+PK(16)*W( 88)
SUM(11)=
1+PK( 1)*W( 34)+PK( 2)*W( 35)+PK( 3)*W( 36)+PK( 4)*W( 39)
2+PK( 5)*W( 44)+PK( 6)*W( 45)+PK( 7)*W( 46)+PK( 8)*W( 49)
3+PK( 9)*W( 54)+PK(10)*W( 55)+PK(11)*W( 56)+PK(12)*W( 59)
4+PK(13)*W( 84)+PK(14)*W( 85)+PK(15)*W( 86)+PK(16)*W( 89)
SUM(12)=
1+PK( 1)*W( 37)+PK( 2)*W( 38)+PK( 3)*W( 39)+PK( 4)*W( 40)
2+PK( 5)*W( 47)+PK( 6)*W( 48)+PK( 7)*W( 49)+PK( 8)*W( 50)
3+PK( 9)*W( 57)+PK(10)*W( 58)+PK(11)*W( 59)+PK(12)*W( 60)
4+PK(13)*W( 87)+PK(14)*W( 88)+PK(15)*W( 89)+PK(16)*W( 90)
SUM(13)=
1+PK( 1)*W( 61)+PK( 2)*W( 62)+PK( 3)*W( 64)+PK( 4)*W( 67)
2+PK( 5)*W( 71)+PK( 6)*W( 72)+PK( 7)*W( 74)+PK( 8)*W( 77)
3+PK( 9)*W( 81)+PK(10)*W( 82)+PK(11)*W( 84)+PK(12)*W( 87)
4+PK(13)*W( 91)+PK(14)*W( 92)+PK(15)*W( 94)+PK(16)*W( 97)
SUM(14)=
1+PK( 1)*W( 62)+PK( 2)*W( 63)+PK( 3)*W( 65)+PK( 4)*W( 68)
2+PK( 5)*W( 72)+PK( 6)*W( 73)+PK( 7)*W( 75)+PK( 8)*W( 78)
3+PK( 9)*W( 82)+PK(10)*W( 83)+PK(11)*W( 85)+PK(12)*W( 88)
4+PK(13)*W( 92)+PK(14)*W( 93)+PK(15)*W( 95)+PK(16)*W( 98)
SUM(15)=
1+PK( 1)*W( 64)+PK( 2)*W( 65)+PK( 3)*W( 66)+PK( 4)*W( 69)
2+PK( 5)*W( 74)+PK( 6)*W( 75)+PK( 7)*W( 76)+PK( 8)*W( 79)
3+PK( 9)*W( 84)+PK(10)*W( 85)+PK(11)*W( 86)+PK(12)*W( 89)
4+PK(13)*W( 94)+PK(14)*W( 95)+PK(15)*W( 96)+PK(16)*W( 99)
SUM(16)=
1+PK( 1)*W( 67)+PK( 2)*W( 68)+PK( 3)*W( 69)+PK( 4)*W( 70)
2+PK( 5)*W( 77)+PK( 6)*W( 78)+PK( 7)*W( 79)+PK( 8)*W( 80)
3+PK( 9)*W( 87)+PK(10)*W( 88)+PK(11)*W( 89)+PK(12)*W( 90)
4+PK(13)*W( 97)+PK(14)*W( 98)+PK(15)*W( 99)+PK(16)*W(100)
IF(IA.GT.JA)THEN
M=0
DO 10 J1=IA,IA+3
J=(J1*(J1-1))/2
DO 10 J2=JA,JA+3
M=M+1
J3=J+J2
10 F(J3)=F(J3)-SUM(M)
ELSE
C
C IA IS LESS THAN JA, THEREFORE USE OTHER HALF OF TRIANGLE
C
M=0
DO 20 J1=IA,IA+3
DO 20 J2=JA,JA+3
M=M+1
J3=(J2*(J2-1))/2+J1
20 F(J3)=F(J3)-SUM(M)
ENDIF
RETURN
END