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Fix reversed print of minimum PT2 in extrapolations
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Anthony Scemama 2023-05-10 12:22:56 +02:00
parent f314c5abc2
commit 20bed4f44a
1 changed files with 1 additions and 1 deletions
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src/iterations/print_extrapolation.irp.f
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@ -25,7 +25,7 @@ subroutine print_extrapolated_energy
write(*,*) 'minimum PT2 ', 'Extrapolated energy' write(*,*) 'minimum PT2 ', 'Extrapolated energy'
write(*,*) '=========== ', '===================' write(*,*) '=========== ', '==================='
do k=2,N_iter_p do k=2,N_iter_p
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,k), extrapolated_energy(k,1) write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter_p+1-k), extrapolated_energy(k,1)
enddo enddo
write(*,*) '=========== ', '===================' write(*,*) '=========== ', '==================='