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dfock2.f
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SUBROUTINE DFOCK2(F, PTOT, P, W, NUMAT, NFIRST,
1NMIDLE, NLAST, NATI)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION F(*), PTOT(*), NFIRST(*), NMIDLE(*),
1 NLAST(*), P(*), W(*)
C***********************************************************************
C
C DFOCK2 ADDS THE 2-ELECTRON 2-CENTER REPULSION CONTRIBUTION TO
C THE FOCK MATRIX DERIVATIVE WITHIN THE NDDO OR MINDO FORMALISMS.
C INPUT
C F : 1-ELECTRON CONTRIBUTIONS DERIVATIVES.
C PTOT : TOTAL DENSITY MATRIX.
C P : ALPHA OR BETA DENSITY MATRIX. = 0.5 * PTOT
C W : NON VANISHING TWO-ELECTRON INTEGRAL DERIVATIVES
C (ORDERED AS DEFINED IN DHCORE).
C NATI : # OF THE ATOM SUPPORTING THE VARYING CARTESIAN COORDINATE.
C OUTPUT
C F : FOCK MATRIX DERIVATIVE WITH RESPECT TO THE CART. COORD.
C
C***********************************************************************
COMMON /NUMCAL/ NUMCAL
COMMON /WORK4 / PTOT2
COMMON /KEYWRD/ KEYWRD
SAVE IFACT,I1FACT, ITYPE
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
DATA ITYPE /1/
DATA ICALCN/0/
IF(ICALCN.NE.NUMCAL)THEN
ICALCN=NUMCAL
ITYPE=0
ENDIF
10 CONTINUE
GOTO (20,270,70) ITYPE
20 CONTINUE
C
C SET UP ARRAY OF LOWER HALF TRIANGLE INDICES (PASCAL'S TRIANGLE)
C
DO 30 I=1,MAXORB
IFACT(I)=(I*(I-1))/2
30 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 40 I=1,4
DO 40 J=1,4
IJ=MIN(I,J)
JI=I+J-IJ
DO 40 K=1,4
IK=MIN(I,K)
KI=I+K-IK
DO 40 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
40 JINDEX(M)=(IFACT(JI) + IJ)*10 + IFACT(LK) + KL - 10
L=0
DO 50 I=1,4
I1=(I-1)*4
DO 50 J=1,I
I1=I1+1
L=L+1
IJPERM(L)=I1
MMPERM(L)=IJPERM(L)-16
LLPERM(L)=(I1-1)*16
50 CONTINUE
L=0
DO 60 I=1,10
M=MMPERM(I)
L=LLPERM(I)
DO 60 K=1,16
L=L+1
M=M+16
60 JJNDEX(L)=JINDEX(M)
IF(INDEX(KEYWRD,'MINDO') .NE. 0) THEN
ITYPE=2
ELSE
ITYPE=3
ENDIF
GOTO 10
70 KK=0
L=0
DO 90 I=1,NUMAT
IA=NFIRST(I)
IB=NLAST(I)
M=0
DO 80 J=IA,IB
DO 80 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)
80 CONTINUE
90 CONTINUE
II=NATI
IA=NFIRST(II)
IB=NLAST(II)
DO 260 JJ=1,NUMAT
IF(II.EQ.JJ) GOTO 260
JA=NFIRST(JJ)
JB=NLAST(JJ)
JC=NMIDLE(JJ)
IF(IB-IA.GE.3.AND.JB-JA.GE.3)THEN
C
C HEAVY-ATOM - HEAVY-ATOM
C
C EXTRACT COULOMB TERMS
C
DO 100 I=1,16
PJA(I)=PTOT2(II,I)
100 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
IF(IA.GT.JA)THEN
L=0
DO 110 I=IA,IB
DO 110 J=JA,JB
L=L+1
110 PK(L)=P(IFACT(I)+J)
ELSE
L=0
DO 120 I=IA,IB
DO 120 J=JA,JB
L=L+1
120 PK(L)=P(IFACT(J)+I)
ENDIF
I1=IA
J1=JA
CALL KAB(IA,JA, PK, W(KK+1), KINDEX, F)
IA=I1
JA=J1
KK=KK+100
ELSEIF(IB-IA.GE.3)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 140 I=0,3
J1=IFACT(IA+I)+IA-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
IF(IA.GT.JA)THEN
K=0
DO 160 I=IA,IB
I1=IFACT(I)+JA
SUM=0.D0
DO 150 J=IA,IB
K=K+1
J1=IFACT(J)+JA
150 SUM=SUM+P(J1)*W(KK+JINDEX(K))
160 F(I1)=F(I1)-SUM
ELSE
K=0
DO 180 I=IA,IB
I1=IFACT(JA)+I
SUM=0.D0
DO 170 J=IA,IB
K=K+1
J1=IFACT(JA)+J
170 SUM=SUM+P(J1)*W(KK+JINDEX(K))
180 F(I1)=F(I1)-SUM
ENDIF
KK=KK+10
ELSEIF(JB-JA.GE.3)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 200 I=0,3
J1=IFACT(JA+I)+JA-1
DO 190 J=0,I-1
K=K+1
J1=J1+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
190 SUMOFF=SUMOFF+PTOT(J1)*W(KK+K)
J1=J1+1
K=K+1
F(J1)=F(J1)+PTOT(LL)*W(KK+K)
200 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
IF(IA.GT.JA)THEN
K=IFACT(IA)+JA
J=0
DO 220 I=K,K+3
SUM=0.D0
DO 210 L=K,K+3
J=J+1
210 SUM=SUM+P(L)*W(KK+JINDEX(J))
220 F(I)=F(I)-SUM
ELSE
J=0
DO 240 K=JA,JA+3
I=IFACT(K)+IA
SUM=0.D0
DO 230 LL=JA,JA+3
L=IFACT(LL)+IA
J=J+1
230 SUM=SUM+P(L)*W(KK+JINDEX(J))
240 F(I)=F(I)-SUM
ENDIF
KK=KK+10
ELSE
C
C LIGHT-ATOM - LIGHT-ATOM
C
I1=I1FACT(IA)
J1=I1FACT(JA)
F(I1)=F(I1)+PTOT(J1)*W(KK+1)
F(J1)=F(J1)+PTOT(I1)*W(KK+1)
IF(IA.GT.JA)THEN
IJ=I1+JA-IA
F(IJ)=F(IJ)-P (IJ)*W(KK+1)
ELSE
IJ=J1+IA-JA
F(IJ)=F(IJ)-P (IJ)*W(KK+1)
ENDIF
KK=KK+1
ENDIF
260 CONTINUE
C
RETURN
270 KR=0
II=NATI
IA=NFIRST(II)
IB=NLAST(II)
DO 290 JJ=1,NUMAT
IF (JJ.EQ.II) GO TO 290
KR=KR+1
ELREP=W(KR)
JA=NFIRST(JJ)
JB=NLAST(JJ)
DO 280 I=IA,IB
KA=IFACT(I)
KK=KA+I
DO 280 K=JA,JB
LL=I1FACT(K)
IF (JA.LT.IA) THEN
IK=KA+K
ELSE
IK=LL+I-K
ENDIF
F(KK)=F(KK)+PTOT(LL)*ELREP
F(LL)=F(LL)+PTOT(KK)*ELREP
280 F(IK)=F(IK)-P(IK)*ELREP
290 CONTINUE
RETURN
END