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=*),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,A15,A15,A15,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