mirror of https://github.com/pfloos/quack
286 lines
9.3 KiB
Fortran
286 lines
9.3 KiB
Fortran
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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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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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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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EK
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: dipole(ncart)
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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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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,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 :: tmp(:,:)
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double precision,allocatable :: Mx(:,:)
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double precision,allocatable :: My(:,:)
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double precision,allocatable :: Mz(:,:)
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double precision,allocatable :: PP(:,:)
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double precision :: T(3,3)
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double precision :: vec(3,3)
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double precision :: val(3)
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double precision :: lambda
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double precision,external :: trace_matrix
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logical :: dump_orb = .false.
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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! Density matrices
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allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO))
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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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Paa = matmul(transpose(Ca),matmul(S,Ca))
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Pab = matmul(transpose(Ca),matmul(S,Cb))
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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 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> = <Sx^2> + <Sy^2> + <Sz^2>
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SpSm = 0d0
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do i=1,nO
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do j=1,nO
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SpSm = SpSm + Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i)
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end do
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end do
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SpSm = 0.5d0*(trace_matrix(nO,Paa) + SpSm)
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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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SmSp = 0d0
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do i=1,nO
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do j=1,nO
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SmSp = SmSp + 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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SmSp = 0.5d0*(trace_matrix(nO,Pbb) + SmSp)
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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 = 0d0
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do i=1,nO
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do j=1,nO
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Sz2 = Sz2 + (Paa(i,i) - Pbb(i,i))*(Paa(j,j) - Pbb(j,j)) - (Paa(i,j) - Pbb(i,j))**2
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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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Sz2 = 0.25d0*trace_matrix(nO,Paa+Pbb) &
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- 0.25d0*trace_matrix(nO,Paa-Pbb)**2 &
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- 0.25d0*trace_matrix(nO,matmul(Paa-Pbb,Paa-Pbb))
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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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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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! 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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! - 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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! 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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! na = 0.d0
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! nb = 0.d0
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! do i = 1, nO
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! na = na + Paa(i,i)
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! nb = nb + Pbb(i,i)
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! enddo
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! Sz = 0.5d0 * (na - nb)
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!
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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 - (Paa(i,j) - Pbb(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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!
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! Sz2 = Sz*Sz + nonco_z
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!
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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 - (Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(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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! 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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! 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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! 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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! vec(:,:) = T(:,:)
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! call diagonalize_matrix(3,vec,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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! vec(:,:) = T(:,:)
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! call diagonalize_matrix(3,vec,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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! Dump results
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33)') ' Summary '
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' One-electron energy = ',ET + EV,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Kinetic energy = ',ET,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Potential energy = ',EV,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + EK,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',EGHF,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
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write(*,'(A33,1X,F16.10,A3)') ' GHF energy = ',EGHF + ENuc,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO energy = ',eHF(HOMO)*HaToeV,' eV'
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write(*,'(A33,1X,F16.6,A3)') ' GHF LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
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write(*,'(A33,1X,F16.6,A3)') ' GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,'(A50)') '---------------------------------------'
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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(*,'(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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write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '---------------------------------------'
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write(*,*)
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! Print results
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if(dump_orb) then
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' GHF orbital coefficients '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas2,nBas2,C)
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write(*,*)
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end if
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' GHF orbital energies (au) '
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write(*,'(A50)') '---------------------------------------'
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call vecout(nBas2,eHF)
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write(*,*)
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end subroutine
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