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quack/src/LR/print_excitation.f90

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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*14 :: spin_manifold
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integer,parameter :: maxS = 50
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integer :: ia
if(ispin == 1) spin_manifold = 'singlet'
if(ispin == 2) spin_manifold = 'triplet'
if(ispin == 3) spin_manifold = 'alpha-beta'
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if(ispin == 4) spin_manifold = 'alpha-alpha'
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if(ispin == 5) spin_manifold = 'spin-conserved'
if(ispin == 6) spin_manifold = 'spin-flip'
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if(ispin == 7) spin_manifold = 'beta-beta'
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write(*,*)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A14,A14,A14,A9)') 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(*,*)'-------------------------------------------------------------'
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do ia=1,min(maxS,nS)
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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