QuAcK/src/LR/print_excitation_energies.f90

subroutine print_excitation_energies(method,ispin,nS,Om)

! Print excitation energies for a given spin manifold

  implicit none
  include 'parameters.h'

! Input variables

  character(len=20),intent(in)       :: method
  integer,intent(in)                 :: ispin
  integer,intent(in)                 :: nS
  double precision,intent(in)        :: Om(nS)

! Local variables

  character(len=20)                  :: spin_manifold
  integer,parameter                  :: maxS = 20
  integer                            :: ia

  if(ispin == 1) spin_manifold = 'singlet'
  if(ispin == 2) spin_manifold = 'triplet'
  if(ispin == 3) spin_manifold = 'alpha-beta'
  if(ispin == 4) spin_manifold = 'alpha-alpha' 
  if(ispin == 5) spin_manifold = 'spin-conserved'
  if(ispin == 6) spin_manifold = 'spin-flip'
  if(ispin == 7) spin_manifold = 'beta-beta'

  write(*,*)
  write(*,*)'-------------------------------------------------------------------------------'
  write(*,'(1X,A20,A20,A20,A9)') trim(method),' calculation: ',trim(spin_manifold),' manifold'
  write(*,*)'-------------------------------------------------------------------------------'
  write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
            '|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
  write(*,*)'-------------------------------------------------------------------------------'

  do ia=1,min(maxS,nS)
    write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') & 
      '|',ia,'|',Om(ia),'|',Om(ia)*HaToeV,'|'
  enddo

  write(*,*)'-------------------------------------------------------------------------------'
  write(*,*)

end subroutine