subroutine print_UHF(nBas,nO,Ov,eHF,c,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) :: Ov(nBas,nBas) double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: c(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 :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) double precision :: Sz double precision :: Sx2,Sy2,Sz2 logical :: dump_orb = .false. ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = eHF(nO(ispin),ispin) if(nO(ispin) < nBas) then LUMO(ispin) = eHF(nO(ispin)+1,ispin) else LUMO(ispin) = 0d0 end if Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eHF(1,ispin) Gap(ispin) = 0d0 end if end do 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(Ov,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(Ov,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 a energy = ' ,HOMO(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO a energy = ' ,LUMO(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOa-LUMOa gap = ' ,Gap(1)*HatoeV,' eV' write(*,'(A60)') '---------------------------------------------' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy = ',HOMO(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy = ',LUMO(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap = ',Gap(2)*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(*,*) end subroutine