subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF) ! Print one- and two-electron energies and other stuff for UHF calculation implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: e(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 integer :: ispin double precision :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = e(nO(ispin),ispin) LUMO(ispin) = e(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = e(1,ispin) Gap(ispin) = 0d0 end if end do ! 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 a 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)') ' Coulomb energy: ',sum(EJ(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb 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,F13.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,*) ! Print results write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'UHF spin-up orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,1)) write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'UHF spin-down orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,2)) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' UHF spin-up orbital energies ' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,e(:,1)) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' UHF spin-down orbital energies ' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,e(:,2)) write(*,*) end subroutine print_UHF