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SUBROUTINE DIJKL2 (DC,NORBS,NMOS,DIJKL,WIJKL,NMECI)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
************************************************************************
* RELAXATION OF 2-ELECTRONS INTEGRALS IN M.O BASIS.
*
* INPUT
* DC(NORBS,NMOS) : C.I-ACTIVE M.O DERIVATIVES IN M.O BASIS, IN COLUMN.
* NORBS : TOTAL NUMBER OF M.O.
* NMOS : NUMBER OF C.I-ACTIVE M.O.
* DIJKL(I,J,KL) : <I(1),J(1)|K(2),L(2)> WITH
* I OVER ALL M.O.
* J,KL CANONICAL OVER C.I-ACTIVE M.O.
* NMECI : MAX. SIZE OF WIJKL. (NMOS <= NMECI).
* OUTPUT
* WIJKL(I,J,K,L)= d< I(1),J(1) | K(2),L(2) >
* = <dI,J|K,L> + <I,dJ|K,L> + <I,J|dK,L> + <I,J|K,dL>
* WITH I,J,K,L OVER ALL C.I-ACTIVE M.O.
* WRITTEN BY DANIEL LIOTARD
* (NOTE BY JJPS: AS THIS CODE IS HIGHLY EFFICIENT, NO CHANGES WERE MADE)
************************************************************************
DIMENSION DC(NORBS,*),WIJKL(NMECI,NMECI,NMECI,NMECI)
DIMENSION DIJKL(NORBS,NMOS,*)
LOGICAL LIJ,LKL
C
IJ=0
DO 10 I=1,NMOS
DO 10 J=1,I
IJ=IJ+1
LIJ=I.EQ.J
KL=0
DO 10 K=1,I
IF(K.EQ.I) THEN
LL=J
ELSE
LL=K
ENDIF
DO 10 L=1,LL
KL=KL+1
LKL=K.EQ.L
VAL= DOT(DC(1,I),DIJKL(1,J,KL),NORBS)
IF(LIJ.AND.LKL.AND.J.EQ.K) THEN
VAL=VAL*4.D0
ELSE
IF(LIJ) THEN
VAL=VAL*2.D0
ELSE
VAL=VAL+ DOT(DC(1,J),DIJKL(1,I,KL),NORBS)
ENDIF
VAL2= DOT(DC(1,K),DIJKL(1,L,IJ),NORBS)
IF(LKL) THEN
VAL=VAL+VAL2*2.D0
ELSE
VAL=VAL+VAL2+DOT(DC(1,L),DIJKL(1,K,IJ),NORBS)
ENDIF
ENDIF
WIJKL(I,J,K,L)=VAL
WIJKL(I,J,L,K)=VAL
WIJKL(J,I,K,L)=VAL
WIJKL(J,I,L,K)=VAL
WIJKL(K,L,I,J)=VAL
WIJKL(K,L,J,I)=VAL
WIJKL(L,K,I,J)=VAL
10 WIJKL(L,K,J,I)=VAL
RETURN
END
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