quack/src/eDFT/print_unrestricted_individual_energy.f90

subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,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,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(*,*)

!------------------------------------------------------------------------
! 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