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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00

Fixed reversed order in print of extrapolation

This commit is contained in:
Anthony Scemama 2023-10-11 09:42:10 +02:00
parent 106a2eafff
commit 999839b839
2 changed files with 2 additions and 2 deletions

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit 66d3dd5d8e05ca564a0c815d636cb58d213a8828
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

View File

@ -37,7 +37,7 @@ subroutine print_extrapolated_energy
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,N_iter_p
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,k), extrapolated_energy(k,i), &
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter_p+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo