subroutine print_UHF(nBas,nO,S,eHF,c,P,ENuc,ET,EV,EJ,Ex,EUHF,dipole) ! Print one- and two-electron energies and other stuff for UHF calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: P(nBas,nBas,nspin) double precision,intent(in) :: ENuc double precision,intent(in) :: ET(nspin) double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: EUHF double precision,intent(in) :: dipole(ncart) ! Local variables integer :: ixyz integer :: ispin double precision :: eHOMO(nspin) double precision :: eLUMO(nspin) double precision :: Gap double precision :: Sz double precision :: Sx2,Sy2,Sz2 integer :: mu,nu double precision,allocatable :: qa(:),qb(:) logical :: dump_orb = .false. ! HOMO and LUMO do ispin=1,nspin eHOMO(ispin) = maxval(eHF(1:nO(ispin),ispin)) eLUMO(ispin) = minval(eHF(nO(ispin)+1:nBas,ispin)) end do Gap = minval(eLUMO) -maxval(eHOMO) Sz = 0.5d0*dble(nO(1) - nO(2)) Sx2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(S,c(:,1:nO(2),2)))**2) Sy2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(S,c(:,1:nO(2),2)))**2) Sz2 = 0.25d0*dble(nO(1) - nO(2))**2 ! Dump results write(*,*) write(*,'(A60)') '---------------------------------------------' write(*,'(A40)') ' Summary ' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET) + sum(EV),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ) + sum(Ex),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EUHF,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' UHF energy = ',EUHF + ENuc,' au' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO energy = ' ,maxval(eHOMO)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO energy = ' ,minval(eLUMO)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO-LUMO gap = ' ,Gap*HatoeV,' eV' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F10.6)') ' = ',Sz write(*,'(A40,1X,F10.6)') ' = ',Sx2+Sy2+Sz2 write(*,'(A60)') '---------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(A60)') '---------------------------------------------' write(*,*) ! Print results if(dump_orb) then write(*,'(A40)') '-----------------------------------------' write(*,'(A40)') 'UHF spin-up orbital coefficients ' write(*,'(A40)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,1)) write(*,*) write(*,'(A40)') '-----------------------------------------' write(*,'(A40)') 'UHF spin-down orbital coefficients ' write(*,'(A40)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,2)) write(*,*) end if write(*,'(A40)') '---------------------------------------' write(*,'(A40)') ' UHF spin-up orbital energies ' write(*,'(A40)') '---------------------------------------' call vecout(nBas,eHF(:,1)) write(*,*) write(*,'(A40)') '---------------------------------------' write(*,'(A40)') ' UHF spin-down orbital energies ' write(*,'(A40)') '---------------------------------------' call vecout(nBas,eHF(:,2)) write(*,*) allocate(qa(nBas),qb(nBas)) qa(:) = 0d0 qb(:) = 0d0 do mu=1,nBas do nu=1,nBas qa(mu) = qa(mu) + P(mu,nu,1)*S(nu,mu) qb(mu) = qb(mu) + P(mu,nu,2)*S(nu,mu) end do end do call vecout(nBas,qa) call vecout(nBas,qb) end subroutine