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cqden.f
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cqden.f
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SUBROUTINE CQDEN()
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON / SOLV / FEPSI,RDS,DISEX2,NSPA,NPS,NPS2,NDEN,
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /DENSTY/ P(MPACK)
COMMON /CORE / CORE(107)
IDEN=0
DO 30 I=1,NUMAT
IA=NFIRST(I)
IDEL=NLAST(I)-IA
IM=(IA*(IA+1))/2
IDEN=IDEN+1
QDEN(IDEN)=CORE(NAT(I))-P(IM)
DO 20 IC=1,IDEL
IM=IM+IA-1
DO 10 ID=0,IC
IM=IM+1
IDEN=IDEN+1
QDEN(IDEN)=-P(IM)
10 CONTINUE
20 CONTINUE
30 CONTINUE
RETURN
END