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LS: add exit message when convergence is reached

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Fabian Belleflamme 2021-10-29 14:50:35 +02:00 • committed by Matthias Krack
parent d17a854694
commit 14356eb374
1 changed files with 2 additions and 2 deletions
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4
src/dm_ls_scf.F
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@ -713,14 +713,14 @@ CONTAINS
transm_scf_converged = scf_converged
ELSE
IF (scf_converged) THEN
WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
EXIT
END IF
END IF
ELSE
! exit criterion on the energy only for the time being
IF (check_convergence .AND. ABS(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total) THEN
WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps."
! Skip Harris functional calculation if ground-state is NOT converged
IF (qs_env%energy_correction) THEN
CALL get_qs_env(qs_env, ec_env=ec_env)