subroutine print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew) ! Print one- and two-electron energies and other stuff for KS calculation implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: eps(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) :: Ec(nsp) double precision,intent(in) :: Ew integer :: HOMO(nspin) integer :: LUMO(nspin) double precision :: Gap(nspin) ! HOMO and LUMO HOMO(:) = nO(:) LUMO(:) = HOMO(:) + 1 Gap(1) = eps(LUMO(1),1) - eps(HOMO(1),1) Gap(2) = eps(LUMO(2),2) - eps(HOMO(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 a energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' 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(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,*) ! Print results write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'Kohn-Sham spin-up orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,1)) write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') 'Kohn-Sham spin-down orbital coefficients ' write(*,'(A50)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,2)) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' Kohn-Sham spin-up orbital energies ' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eps(:,1)) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' Kohn-Sham spin-down orbital energies ' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eps(:,2)) write(*,*) end subroutine print_UKS