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