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convergence issue?

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This commit is contained in:
Pierre-Francois Loos 2025-03-21 11:32:20 +01:00
parent 806343007a
commit ec676b7025
1 changed files with 2 additions and 2 deletions
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4
src/Parquet/RParquet.f90
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@ -468,7 +468,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
write(*,*) '----------------------------------------'
write(*,*) ' Two-body convergence '
write(*,*) '----------------------------------------'
write(*,'(1X,A30,F10.6)')'Error for density channel = ', err_eh_sing
write(*,'(1X,A30,F10.6)')'Error for density channel = ',err_eh_sing
write(*,'(1X,A30,F10.6)')'Error for magnetic channel = ',err_eh_trip
write(*,'(1X,A30,F10.6)')'Error for singlet channel = ',max(err_ee_sing,err_hh_sing)
write(*,'(1X,A30,F10.6)')'Error for triplet channel = ',max(err_ee_trip,err_hh_trip)
@ -485,6 +485,7 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
old_hh_sing_Om(:) = hh_sing_Om(:)
old_ee_trip_Om(:) = ee_trip_Om(:)
old_hh_trip_Om(:) = hh_trip_Om(:)
deallocate(eh_sing_Om,eh_trip_Om,ee_sing_Om,hh_sing_Om,ee_trip_Om,hh_trip_Om)
!----------------------------!
@ -550,7 +551,6 @@ subroutine RParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
! Done with eigenvectors and kernel
deallocate(X1t,Y1t,X2t,Y2t,pp_trip_Gam)
! Convergence criteria
err_2b = max(err_eh_sing,err_eh_trip,err_ee_sing,err_ee_trip,err_hh_sing,err_hh_trip)