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Fixed reversed order in print of extrapolation
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external/ezfio
vendored
2
external/ezfio
vendored
@ -1 +1 @@
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Subproject commit 66d3dd5d8e05ca564a0c815d636cb58d213a8828
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Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
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@ -37,7 +37,7 @@ subroutine print_extrapolated_energy
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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,k), extrapolated_energy(k,i), &
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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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