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@ -33,7 +33,7 @@ subroutine print_GHF(nBas,nBas2,nO,e,Sao,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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double precision :: Gap
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double precision :: Sz,Sx2,Sy2,Sz2,S2
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double precision :: na, nb
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double precision :: nonco_z, contam_uhf, xy_perp
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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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@ -113,19 +113,26 @@ subroutine print_GHF(nBas,nBas2,nO,e,Sao,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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Sz = 0.5d0 * (na - nb)
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Sz2 = Sz*Sz + nonco_z
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contam_uhf = nb
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! If Na > Nb
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!contam_uhf = nb
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!do j = 1, nO
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! do i = 1, nO
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! contam_uhf = contam_uhf - (Sab(i,j) - Sba(j,i))
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! enddo
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!enddo
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!xy_perp = 0.d0
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!do i = 1, nO
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! xy_perp = xy_perp + (Sba(i,i))**2
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!enddo
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!S2 = Sz * (Sz + 1.d0) + nonco_z + contam_uhf + xy_perp
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contam_ghf = 0.d0
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do j = 1, nO
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do i = 1, nO
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contam_uhf = contam_uhf - (Sab(i,j) - Sba(j,i))
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contam_ghf = contam_ghf - (Sab(i,i)*Sba(j,j) - Sab(i,j)*Sba(j,i))
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enddo
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enddo
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xy_perp = 0.d0
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do i = 1, nO
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xy_perp = xy_perp + (Sba(i,i))**2
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enddo
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S2 = Sz * (Sz + 1.d0) + nonco_z + contam_uhf + xy_perp
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S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
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! Compute expectation values of S^2 (WRONG!)
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