mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
314 lines
9.5 KiB
Fortran
314 lines
9.5 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 :: 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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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 = trace_matrix(nO,Paa) + SpSm
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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 = trace_matrix(nO,Pbb) + SmSp
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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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! 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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! 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+Sy^2> = ',S2 - Sz2
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write(*,'(A33,1X,F16.6)') ' <Sz**2> = ',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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call print_GHFspin(nBas, nBas2, nO, C, S)
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end subroutine
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! ---
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subroutine print_GHFspin(nBas, nBas2, nO, C, S)
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implicit none
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integer, intent(in) :: nBas, nBas2, nO
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double precision, intent(in) :: C(nBas2,nBas2), S(nBas,nBas)
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integer :: i, j
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double precision :: Na, Nb
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double precision :: nonco_z, contam_ghf
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double precision :: S2, Sz, Sz2
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double precision, allocatable :: Ca(:,:), Cb(:,:)
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double precision, allocatable :: Paa(:,:), Pab(:,:), Pba(:,:), Pbb(:,:)
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double precision, allocatable :: Mc(:,:), Eigc(:)
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print *, ' Spin properties for GHF WF:'
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allocate(Ca(nBas,nO), Cb(nBas,nO))
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do i = 1, nO
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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(nBas+j,i)
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enddo
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enddo
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! TODO DGEMM
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allocate(Paa(nO,nO), Pab(nO,nO), Pba(nO,nO), Pbb(nO,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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deallocate(Ca, Cb)
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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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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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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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Sz = 0.5d0 * (Na - Nb)
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Sz2 = Sz*Sz + nonco_z
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S2 = 0.5d0 * (Na + Nb) * (Sz + 1.d0) + nonco_z + contam_ghf
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print *, 'Sz, Sz^2 = ', Sz, Sz2
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print *, 'S^2 = ', S2
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! --- --- --- --- --- --- --- --- ---
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! calculate the axis of Collinearity
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! --- --- --- --- --- --- --- --- ---
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allocate(Mc(3,3), Eigc(3))
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Mc(:,:) = 0.d0
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Mc(1,1) = 0.25d0 * dble(nO)
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Mc(2,2) = 0.25d0 * dble(nO)
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Mc(3,3) = 0.25d0 * dble(nO)
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do j = 1, nO
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do i = 1, nO
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Mc(1,1) = Mc(1,1) - 0.25d0 * (Pba(i,j) + Pab(i,j))**2
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Mc(2,2) = Mc(2,2) - 0.25d0 * (Pba(i,j) - Pab(i,j))**2
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Mc(3,3) = Mc(3,3) - 0.25d0 * (Paa(i,j) - Pbb(i,j))**2
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Mc(1,3) = Mc(1,3) - 0.25d0 * (Pab(i,j) + Pba(i,j))*(Paa(j,i) - Pbb(j,i))
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enddo
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enddo
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Mc(3,1) = Mc(1,3)
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call diagonalize_matrix(3, Mc, Eigc)
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print *, ' eigenvalues of Collinearity matrix:', Eigc
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deallocate(Mc, Eigc)
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! --- --- --- --- --- --- --- --- ---
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! --- --- --- --- --- --- --- --- ---
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deallocate(Paa, Pab, Pba, Pbb)
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end
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