mirror of https://github.com/pfloos/quack
still working on GHF
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@ -24,6 +24,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Local variables
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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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@ -31,6 +32,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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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 :: S2
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double precision,allocatable :: Ca(:,:)
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double precision,allocatable :: Cb(:,:)
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@ -62,12 +64,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO))
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! Paa(:,:) = P( 1:nBas , 1:nBas )
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! Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
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! Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
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! Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2))
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allocate(Ca(nBas,nO),Cb(nBas,nO))
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Ca(:,:) = C( 1:nBas ,1:nO)
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Cb(:,:) = C(nBas+1:nBas2,1:nO)
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@ -77,63 +74,69 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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Pba = matmul(transpose(Cb),matmul(S,Ca))
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Pbb = matmul(transpose(Cb),matmul(S,Cb))
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! Compute <S>
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! Compute components of S = (Sx,Sy,Sz)
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Sx = 0.5d0*(trace_matrix(nO,Pab) + trace_matrix(nO,Pba))
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Sy = 0.5d0*(trace_matrix(nO,Pab) - trace_matrix(nO,Pba))
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Sz = 0.5d0*(trace_matrix(nO,Paa) - trace_matrix(nO,Pbb))
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! Compute <S^2>
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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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Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab+Pba)**2 &
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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,Pab-Pba)**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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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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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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! deallocate(Paa,Pab,Pba,Pbb)
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! Check collinearity and coplanarity
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allocate(PP(nO,nO),Mx(nO,nO),My(nO,nO),Mz(nO,nO))
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! allocate(PP(nO,nO),Mx(nO,nO),My(nO,nO),Mz(nO,nO))
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PP(:,:) = 0.5d0*(Paa(:,:) + Pbb(:,:))
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Mx(:,:) = 0.5d0*(Pba(:,:) + Pab(:,:))
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My(:,:) = 0.5d0*(Pba(:,:) - Pab(:,:))
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Mz(:,:) = 0.5d0*(Paa(:,:) - Pbb(:,:))
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! PP(:,:) = 0.5d0*(Paa(:,:) + Pbb(:,:))
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! Mx(:,:) = 0.5d0*(Pba(:,:) + Pab(:,:))
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! My(:,:) = 0.5d0*(Pba(:,:) - Pab(:,:))
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! Mz(:,:) = 0.5d0*(Paa(:,:) - Pbb(:,:))
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! T(1,1) = trace_matrix(nBas,matmul(Mx,transpose(Mx)))
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! T(1,2) = - trace_matrix(nBas,matmul(Mx,transpose(My)))
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! T(1,3) = trace_matrix(nBas,matmul(Mx,transpose(Mz)))
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! T(2,1) = - trace_matrix(nBas,matmul(My,transpose(Mx)))
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! T(2,2) = + trace_matrix(nBas,matmul(My,transpose(My)))
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! T(2,3) = - trace_matrix(nBas,matmul(My,transpose(Mz)))
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! T(3,1) = trace_matrix(nBas,matmul(Mz,transpose(Mx)))
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! T(3,2) = - trace_matrix(nBas,matmul(Mz,transpose(My)))
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! T(3,3) = trace_matrix(nBas,matmul(Mz,transpose(Mz)))
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! T(1,1) = trace_matrix(nO,matmul(Mx,Mx))
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! T(1,2) = trace_matrix(nO,matmul(Mx,My))
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! T(1,3) = trace_matrix(nO,matmul(Mx,Mz))
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! T(2,1) = trace_matrix(nO,matmul(My,Mx))
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! T(2,2) = trace_matrix(nO,matmul(My,My))
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! T(2,3) = trace_matrix(nO,matmul(My,Mz))
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! T(3,1) = trace_matrix(nO,matmul(Mz,Mx))
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! T(3,2) = trace_matrix(nO,matmul(Mz,My))
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! T(3,3) = trace_matrix(nO,matmul(Mz,Mz))
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print*,2d0*trace_matrix(nO,PP)
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! print*,'Value of Tr(P - P^2)'
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! lambda = trace_matrix(nBas,PP - matmul(PP,transpose(PP)))
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! print*,lambda
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! lambda = trace_matrix(nO,PP - matmul(PP,PP))
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! write(*,'(A,F10.6)') 'Tr(P - P^2) = ',lambda
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! print*,'Eigenvalues of T'
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! vec(:,:) = T(:,:)
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! call diagonalize_matrix(3,vec,val)
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! print*,val
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! write(*,'(A,3F10.6)') 'Eigenvalues of T = ',val
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! T(1,1) = - T(1,1) + lambda
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! T(2,2) = - T(2,2) + lambda
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! T(3,3) = - T(3,3) + lambda
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! print*,'Eigenvalues of A'
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! vec(:,:) = T(:,:)
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! call diagonalize_matrix(3,vec,val)
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! print*,val
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! write(*,'(A,3F10.6)') 'Eigenvalues of A = ',val
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! deallocate(PP,Mx,My,Mz)
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@ -162,12 +165,12 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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write(*,'(A33,1X,F16.6)') ' <Sx> = ',Sx
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write(*,'(A33,1X,F16.6)') ' <Sy> = ',Sy
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write(*,'(A33,1X,F16.6)') ' <Sz> = ',Sz
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write(*,'(A33,1X,F16.6)') ' <S> = ',Sx+Sy+Sz
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.6)') ' <Sx**2> = ',Sx2
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write(*,'(A33,1X,F16.6)') ' <Sy**2> = ',Sy2
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write(*,'(A33,1X,F16.6)') ' <Sz**2> = ',Sz2
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write(*,'(A33,1X,F16.6)') ' <S**2> = ',Sx2+Sy2+Sz2
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write(*,'(A33,1X,F16.6)') ' <S**2> = ',S2
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A36)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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