subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole) ! Print one- and two-electron energies and other stuff for KS calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nEns integer,intent(in) :: nO(nspin) double precision,intent(in) :: Ov(nBas,nBas) double precision,intent(in) :: wEns(nEns) 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 double precision,intent(in) :: dipole(ncart) ! Local variables integer :: ixyz integer :: ispin integer :: iEns integer :: iBas integer :: HOMO(nspin) integer :: LUMO(nspin) double precision :: Gap(nspin) double precision :: S_exact,S2_exact double precision :: S,S2 ! HOMO and LUMO do ispin=1,nspin HOMO(ispin) = nO(ispin) LUMO(ispin) = HOMO(ispin) + 1 Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin) end do ! Spin comtamination S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2) S_exact = 0.5d0*dble(nO(1) - nO(2)) S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2) ! 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(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0 write(*,'(A40,1X,F16.6)') ' (exact) :',S2_exact write(*,'(A40,1X,F16.6)') ' :',S2 write(*,'(A60)') '-------------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD 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