subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,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 double precision,intent(in) :: occnum(nBas,nspin,nEns) 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) :: EH(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 :: iHOMOa,iHOMOb integer :: iLUMOa,iLUMOb double precision :: HOMOa,HOMOb,HOMO double precision :: LUMOa,LUMOb,LUMO double precision :: Gapa,Gapb,Gap ! double precision :: S_exact,S2_exact ! double precision :: S,S2 double precision :: nO(nspin) ! Compute the number of spin-up and spin-down electrons nO(:) = 0d0 do ispin=1,nspin do iEns=1,nEns do iBas=1,nBas nO(ispin) = nO(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns) end do end do end do ! HOMO and LUMO iHOMOa = ceiling(nO(1)) iLUMOa = iHOMOa + 1 iHOMOb = ceiling(nO(2)) iLUMOb = iHOMOb + 1 HOMOa = -huge(0d0) if(iHOMOa > 0) HOMOa = eps(iHOMOa,1) LUMOa = +huge(0d0) if(iLUMOa <= nBas) LUMOa = eps(iLUMOa,1) HOMOb = -huge(0d0) if(iHOMOb > 0) HOMOb = eps(iHOMOb,2) LUMOb = +huge(0d0) if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,2) HOMO = max(HOMOa,HOMOb) LUMO = min(LUMOa,LUMOb) Gapa = LUMOa - HOMOa Gapb = LUMOb - HOMOb Gap = LUMO - HOMO ! Spin comtamination ! S2_exact = (nO(1) - nO(2))/2d0*(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(EH(:)) + sum(Ex(:)) + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EH(1) + Ex(1) + Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EH(2) + Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EH(3) + Ex(2) + Ec(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EH(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EH(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EH(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EH(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:',HOMOa*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',LUMOa*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gapa*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',HOMOb*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',LUMOb*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gapb*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',HOMO*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',LUMO*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' KS HOMO -LUMO gap :',Gap*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