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SUBROUTINE IJKL(CP, CF, NELEC, NMOS, DIJKL)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION CP(NORBS,NMOS), CF(NORBS,NORBS),
1DIJKL(NORBS,NMOS,(NMOS*(NMOS+1))/2)
************************************************************************
*
* IJKL FILLS THE XY ARRAY. XY HOLDS THE TWO-ELECTRON INTEGRALS OVER
* MOLECULAR ORBITALS IN THE ACTIVE SPACE.
* XY(I,J,K,L) = <IJ|1/R(1,2)|KL>
*
* ON INPUT
*
* CP = M.O.'S OVER C.I. ACTIVE SPACE (NORMALLY 1 TO 5 M.O.S)
* CF = ALL M.O.'S, INCLUDING THOSE IN CP
* NORBS = NUMBER OF ATOMIC ORBITALS
* NELEC = NUMBER OF OCCUPIED M.O.S NOT INVOLVED IN THE C.I.
* NMOS = NUMBER OF M.O.S INVOLVED IN THE C.I. (NORMALLY 1 TO 5 M.O.S)
* ALSO CALLED THE ACTIVE SPACE OF THE C.I.
*
* NOTE: THIS SUBROUTINE IS UNUSUAL IN THAT ONE FUNCTION IS TO
* FILL THE ARRAY XY WHICH IS NOT PASSED AS AN ARGUMENT,
* INSTEAD IT IS PASSED VIA COMMON BLOCK XYIJKL.
*
************************************************************************
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /VECTOR/ DUMY1(MORB2+MAXORB), CIJ(10*MAXORB),
1WCIJ(10*MAXORB), DUMY(MORB2-19*MAXORB)
COMMON /XYIJKL/ XY(NMECI,NMECI,NMECI,NMECI)
DIMENSION CKL(10*MAXORB)
DIMENSION NB(0:8)
EQUIVALENCE (CKL, CIJ)
DATA NB /1,0,0,10,0,0,0,0,45/
C
C CALCULATE TWO-ELECTRON INTEGRALS FOR THE SET DIJKL(K,L,IJ)
C THE INDEX K RUNS OVER ALL M.O.'S, L OVER ACTIVE-SPACE M.O.'S,
C AND IJ OVER LOWER-HALF TRIANGLE OF ACTIVE-SPACE M.O.'S, J FASTER THAN
C I.
C ALL ACTIVE-SPACE INTERACTIONS ARE COPIED INTO THE ARRAY XY
C
IJ=0
DO 70 I=1,NMOS
DO 70 J=1,I
IJ=IJ+1
IPQ=0
DO 10 II=1,NUMAT
DO 10 IP=NFIRST(II),NLAST(II)
DO 10 IQ=NFIRST(II),IP
IPQ=IPQ+1
10 CIJ(IPQ)=CP(IP,I)*CP(IQ,J)+CP(IP,J)*CP(IQ,I)
C
C CIJ HOLDS THE DENSITY DISTRIBUTION PSI(I)*PSI(J) OVER ATOMIC BASES
C I AND J ARE M.O. INDICES WITHIN THE ACTIVE SPACE. CIJ(M,N) IS FOR
C THE ATOMIC BASES M AND N FOR M.O.'S I AND J.
C
CALL PARTXY (CIJ,WCIJ)
C
C WCIJ HOLDS THE KET PART OF THE INTEGRAL <K,L|1/R(1,2)|I,J>
C THAT IS, |1/R(1,2)|I,J>. WCIJ(M,N) IS FOR THE ATOMIC BASES M AND N
C FOR M.O.'S K AND L.
C
20 CONTINUE
DO 60 K=1,NORBS
DO 50 L=1,NMOS
C
C ABOUT TO CALCULATE <I,J|1/R(1,2)|K,L>
C
IPQ=0
DO 30 II=1,NUMAT
DO 30 IP=NFIRST(II),NLAST(II)
DO 30 IQ=NFIRST(II),IP
IPQ=IPQ+1
30 CKL(IPQ)=CF(IP,K)*CP(IQ,L)+CP(IP,L)*CF(IQ,K)
C
C CKL HOLDS THE DENSITY DISTRIBUTION PSI(K)*PSI(L) OVER ATOMIC BASES.
C K IS THE INDEX OF A M.O.; L IS AN INDEX OF A M.O. IN THE ACTIVE SPACE.
C
SUM=0.D0
DO 40 II=1,IPQ
40 SUM=SUM+CKL(II)*WCIJ(II)
C
C SUM IS THE INTEGRAL <I,J|1/R(1,2)|K,L>
C
DIJKL(K,L,IJ)=SUM
50 CONTINUE
60 CONTINUE
70 CONTINUE
C
C NOW SPREAD THE INTEGRALS OVER THE XY ARRAY. XY IS ENTIRELY
C IN ACTIVE SPACE
C
DO 80 K=1,NMOS
KK=NELEC+K
C
C K IS A M.O. INDEX IN ACTIVE SPACE
C KK IS A M.O. INDEX
C
DO 80 L=1,NMOS
IJ=0
DO 80 I=1,NMOS
DO 80 J=1,I
IJ=IJ+1
SUM=DIJKL(KK,L,IJ)
XY(I,J,K,L)=SUM
XY(I,J,L,K)=SUM
XY(J,I,K,L)=SUM
XY(J,I,L,K)=SUM
XY(K,L,I,J)=SUM
XY(K,L,J,I)=SUM
XY(L,K,I,J)=SUM
80 CONTINUE
RETURN
END
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