mirror of https://github.com/pfloos/quack
47 lines
1.5 KiB
Fortran
47 lines
1.5 KiB
Fortran
subroutine print_excitation(method,ispin,nS,Omega)
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! Print excitation energies for a given spin manifold
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implicit none
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include 'parameters.h'
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! Input variables
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character*12,intent(in) :: method
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integer,intent(in) :: ispin,nS
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double precision,intent(in) :: Omega(nS)
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! Local variables
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character*14 :: spin_manifold
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integer,parameter :: maxS = 50
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integer :: ia
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if(ispin == 1) spin_manifold = 'singlet'
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if(ispin == 2) spin_manifold = 'triplet'
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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'
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if(ispin == 6) spin_manifold = 'spin-flip'
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if(ispin == 7) spin_manifold = 'beta-beta'
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write(*,*)
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A14,A14,A14,A9)') method,' calculation: ',spin_manifold,' manifold'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
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'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
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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)') &
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'|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end subroutine print_excitation
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