subroutine print_excitation(method,ispin,nS,Omega) ! Print excitation energies for a given spin manifold implicit none include 'parameters.h' ! Input variables character*12,intent(in) :: method integer,intent(in) :: ispin,nS double precision,intent(in) :: Omega(nS) ! Local variables character*7 :: spin_manifold integer,parameter :: maxS = 32 integer :: ia if(ispin == 1) spin_manifold = 'singlet' if(ispin == 2) spin_manifold = 'triplet' if(ispin == 3) spin_manifold = 'alp-bet' if(ispin == 4) spin_manifold = 'alp-alp' write(*,*) write(*,*)'-------------------------------------------------------------' write(*,'(1X,A1,1X,A14,A14,A7,A9,A15)')'|',method,' calculation: ',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(nS,maxS) write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') & '|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------' write(*,*) end subroutine print_excitation