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more clean up in GHF print
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@ -33,11 +33,10 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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double precision :: Sx ,Sy ,Sz
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double precision :: Sx2,Sy2,Sz2
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double precision :: SmSp,SpSm,S2
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double precision :: na, nb
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double precision :: nonco_z, contam_uhf, xy_perp, contam_ghf
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double precision :: Sx,Sy,Sz
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double precision :: SmSp,SpSm,Sz2,S2
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! double precision :: na, nb
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! double precision :: nonco_z, contam_uhf, xy_perp, contam_ghf
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double precision,allocatable :: Ca(:,:)
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double precision,allocatable :: Cb(:,:)
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@ -95,7 +94,6 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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end do
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end do
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SpSm = trace_matrix(nO,Paa) + SpSm
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print*,'<S^+S^-> = ',SpSm
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SmSp = 0d0
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do i=1,nO
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@ -104,7 +102,6 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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end do
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end do
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SmSp = trace_matrix(nO,Pbb) + SmSp
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print*,'<S^-S^+> = ',SmSp
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Sz2 = 0d0
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do i=1,nO
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@ -113,19 +110,10 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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end do
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end do
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Sz2 = 0.25d0*(dble(nO) + Sz2)
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print*,'<Sz^2> = ',Sz2
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! Compute <S^2> from Sz^2, S^+S^- and S^-S^+
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S2 = Sz2 + 0.5d0*(SpSm + SmSp)
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print*,'<S^2> = ',S2
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! Compute <Sx^2> and <Sy^2> from <S^2>, <Sz^2>, <S^+S^-> and <S^-S^+>
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Sx2 = 0.5d0*(S2 - Sz2 + 0.5d0*(SmSp + SpSm))
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print*,'<Sx^2> = ',Sx2
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Sy2 = 0.5d0*(S2 - Sz2 - 0.5d0*(SmSp + SpSm))
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print*,'<Sy^2> = ',Sy2
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! na = 0.d0
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! nb = 0.d0
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