subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, & Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD) ! Print individual energies for eDFT calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: ENuc double precision,intent(in) :: Ew double precision,intent(in) :: ET(nspin,nEns) double precision,intent(in) :: EV(nspin,nEns) double precision,intent(in) :: EH(nsp,nEns) double precision,intent(in) :: Ex(nspin,nEns) double precision,intent(in) :: Ec(nsp,nEns) double precision,intent(in) :: Eaux(nspin,nEns) double precision :: LZH(nsp) double precision :: LZx(nspin) double precision :: LZc(nsp) double precision,intent(in) :: ExDD(nspin,nEns) double precision,intent(in) :: EcDD(nsp,nEns) double precision,intent(in) :: E(nEns) double precision,intent(in) :: OmH(nEns) double precision,intent(in) :: Omx(nEns) double precision,intent(in) :: Omc(nEns) double precision,intent(in) :: Omaux(nEns) double precision,intent(in) :: OmxDD(nEns) double precision,intent(in) :: OmcDD(nEns) double precision,intent(in) :: Om(nEns) ! Local variables integer :: iEns !------------------------------------------------------------------------ ! Ensemble energies !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENSEMBLE ENERGIES' write(*,'(A60)') '-------------------------------------------------' write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Individual energies !------------------------------------------------------------------------ ! write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES' ! write(*,'(A60)') '-------------------------------------------------' ! do iEns=1,nEns ! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' ! end do ! write(*,'(A60)') '-------------------------------------------------' ! write(*,*) !------------------------------------------------------------------------ ! Kinetic energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',sum(ET(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Potential energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',sum(EV(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Hartree energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',sum(EH(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Exchange energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Correlation energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Auxiliary energies !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' AUXILIARY KS ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',sum(Eaux(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Print Levy-Zahariev shifts !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' LEVY-ZAHARIEV SHIFTS CONTRIBUTIONS' write(*,'(A60)') '-------------------------------------------------' write(*,*) write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:)),' au' write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:)),' au' write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:)),' au' write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',sum(LZH(:))+sum(LZx(:))+sum(LZx(:)),' au' write(*,*) write(*,'(A40,F16.10,A3)') ' H Levy-Zahariev shift: ',sum(LZH(:))*HaToeV,' eV' write(*,'(A40,F16.10,A3)') ' x Levy-Zahariev shift: ',sum(LZx(:))*HaToeV,' eV' write(*,'(A40,F16.10,A3)') ' c Levy-Zahariev shift: ',sum(LZc(:))*HaToeV,' eV' write(*,'(A40,F16.10,A3)') ' Hxc Levy-Zahariev shift: ',(sum(LZH(:))+sum(LZx(:))+sum(LZx(:)))*HaToeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,*) write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns)), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',sum(EcDD(:,iEns)), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns))+sum(EcDD(:,iEns)),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Total Energy and IP and EA !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES ' write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au' write(*,*) write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au' write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au' write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au' write(*,*) write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV' write(*,*) write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' write(*,*) write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES ' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' end do write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns ! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au' write(*,*) write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns), ' au' write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au' write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au' write(*,'(A44, F16.10,A3)') ' Hxc energy contribution : ',OmH(iEns)+Omx(iEns)+Omc(iEns), ' au' write(*,*) write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au' write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns),' au' write(*,*) write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV' write(*,*) write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' Hxc energy contribution : ',(OmH(iEns)+Omx(iEns)+Omc(iEns))*HaToeV, ' eV' write(*,*) write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' write(*,*) end subroutine print_unrestricted_individual_energy