diff --git a/src/qs_scf_post_gpw.F b/src/qs_scf_post_gpw.F index d4e66a0d14..9bccad7e70 100644 --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -2271,9 +2271,7 @@ CONTAINS ! should be extended to the case where added MOs are present ! should be extended to the k-point case ! - IF (do_kpoints) THEN - CPWARN("Spin contamination estimate not implemented for k-points.") - ELSE + IF (.NOT. do_kpoints) THEN all_equal = .TRUE. DO ispin = 1, dft_control%nspins CALL get_mo_set(mo_set=mos(ispin), & @@ -2287,10 +2285,7 @@ CONTAINS ALL(occupation_numbers(homo + 1:nmo) == 0.0_dp)) END IF END DO - IF (.NOT. all_equal) THEN - IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T3,A)") & - "WARNING: S**2 computation does not yet treat fractional occupied orbitals" - ELSE + IF (all_equal) THEN CALL get_qs_env(qs_env=qs_env, & matrix_s=matrix_s, & energy=energy)