51 lines
1.6 KiB
Fortran
51 lines
1.6 KiB
Fortran
subroutine print_extrapolated_energy
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implicit none
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BEGIN_DOC
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! Print the extrapolated energy in the output
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END_DOC
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integer :: i,k
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integer :: N_states_p, N_iter_p
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if (N_iter< 2) then
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return
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endif
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N_states_p = min(N_states,N_det)
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N_iter_p = min(N_iter, 8)
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write(*,'(A)') ''
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write(*,'(A)') 'Extrapolated energies'
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write(*,'(A)') '------------------------'
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write(*,'(A)') ''
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print *, ''
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print *, 'State ', 1
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print *, ''
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write(*,*) '=========== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy'
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write(*,*) '=========== ', '==================='
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do k=2,N_iter_p
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write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter_p+1-k), extrapolated_energy(k,1)
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enddo
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write(*,*) '=========== ', '==================='
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do i=2, N_states_p
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print *, ''
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print *, 'State ', i
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print *, ''
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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do k=2,N_iter_p
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write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
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enddo
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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enddo
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print *, ''
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end subroutine
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