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https://github.com/pfloos/quack
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Merge branch 'abd' into master
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AbdAmmar
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@ -1,5 +1,6 @@
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subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Print one-electron energies and other stuff for GHF
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implicit none
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@ -11,6 +12,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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integer,intent(in) :: nBas2
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integer,intent(in) :: nO
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double precision,intent(in) :: eHF(nBas2)
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double precision,intent(in) :: C(nBas2,nBas2)
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double precision,intent(in) :: P(nBas2,nBas2)
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double precision,intent(in) :: S(nBas,nBas)
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@ -26,6 +28,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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integer :: i,j
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integer :: ixyz
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integer :: mu,nu
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integer :: HOMO
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integer :: LUMO
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@ -33,13 +36,16 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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double precision :: Sx ,Sy ,Sz
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double precision :: Sx2,Sy2,Sz2
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double precision :: 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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double precision,allocatable :: Paa(:,:)
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double precision,allocatable :: Pab(:,:)
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double precision,allocatable :: Pba(:,:)
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double precision,allocatable :: Pbb(:,:)
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double precision,allocatable :: Paa(:,:), Saa(:,:)
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double precision,allocatable :: Pab(:,:), Sab(:,:)
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double precision,allocatable :: Pba(:,:), Sba(:,:)
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double precision,allocatable :: Pbb(:,:), Sbb(:,:)
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double precision,allocatable :: tmp(:,:)
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double precision,allocatable :: Mx(:,:)
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double precision,allocatable :: My(:,:)
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@ -82,28 +88,104 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Compute <S^2> = <Sx^2> + <Sy^2> + <Sz^2>
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Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
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- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
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! Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
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! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab))
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Sx2 = trace_matrix(
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! Sx2 = trace_matrix(
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Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
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- 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
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! Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 &
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! - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))
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Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
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- 0.25d0*trace_matrix(nO,matmul(Paa,Paa) + matmul(Pbb,Pbb)) &
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+ 0.25d0*trace_matrix(nO,matmul(Pab,Pba) + matmul(Pba,Pab))
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S2 = Sz*(Sz+1d0) + trace_matrix(nO,Pbb) + 0.25d0*trace_matrix(nO,Paa+Pbb)
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! Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
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! - 0.25d0*trace_matrix(nO,matmul(Paa,Paa) + matmul(Pbb,Pbb)) &
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! + 0.25d0*trace_matrix(nO,matmul(Pab,Pba) + matmul(Pba,Pab))
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do i=1,nO
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do j=1,nO
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S2 = S2 - 0.25d0*(Paa(i,j) - Pbb(i,j))**2 &
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+ (Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i))
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end do
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end do
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! S2 = Sz*(Sz+1d0) + trace_matrix(nO,Pbb) + 0.25d0*trace_matrix(nO,Paa+Pbb)
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! do i=1,nO
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! do j=1,nO
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! S2 = S2 - 0.25d0*(Paa(i,j) - Pbb(i,j))**2 &
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! + (Pba(i,i)*Pab(j,j) - Pba(i,j)*Pab(j,i))
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! end do
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! end do
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! print*,'<S^2> = ',S2
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! TODO
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! check C size
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allocate(Ca(nBas,nBas), Cb(nBas,nBas))
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do i = 1, nBas
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do j = 1, nBas
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Ca(j,i) = C(j, i)
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Cb(j,i) = C(j,nBas+i)
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enddo
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enddo
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allocate(Saa(nBas,nBas),Sab(nBas,nBas),Sba(nBas,nBas),Sbb(nBas,nBas))
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allocate(tmp(nBas,nBas))
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! Saa = Ca x Sao x Ca.T
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call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Ca, size(Ca, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
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call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Ca, size(Ca, 1), 0.d0, Saa, size(Saa, 1))
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! Sab = Ca x Sao x Cb.T
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call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Ca, size(Ca, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
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call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Cb, size(Cb, 1), 0.d0, Sab, size(Sab, 1))
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! Sba = Cb x Sao x Ca.T
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! = Sab.T
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Sba = transpose(Sab)
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! Sbb = Cb x Sao x Cb.T
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call dgemm("N", "N", nBas, nBas, nBas, 1.d0, Cb, size(Cb, 1), Sao, size(Sao, 1), 0.d0, tmp, size(tmp, 1))
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call dgemm("N", "T", nBas, nBas, nBas, 1.d0, tmp, size(tmp, 1), Cb, size(Cb, 1), 0.d0, Sbb, size(Sbb, 1))
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deallocate(tmp)
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! TODO
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! nO = nb of electrons ?
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na = 0.d0
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nb = 0.d0
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do i = 1, nO
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na = na + Saa(i,i)
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nb = nb + Sbb(i,i)
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enddo
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nonco_z = dble(nO)
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do j = 1, nO
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do i = 1, nO
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nonco_z = nonco_z - (Saa(i,j) - Sbb(i,j))**2
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enddo
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enddo
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nonco_z = 0.25d0 * nonco_z
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Sz = 0.5d0 * (na - nb)
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Sz2 = Sz*Sz + nonco_z
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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_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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S2 = Sz * (Sz + 1.d0) + nonco_z + contam_ghf
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! deallocate(Paa,Pab,Pba,Pbb)
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! Check collinearity and coplanarity
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@ -142,6 +224,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! deallocate(PP,Mx,My,Mz)
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! Dump results
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write(*,*)
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