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Remove warnings on S^2 estimation not available. (#5038)

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Juerg Hutter 2026-04-01 12:44:59 +02:00 • committed by GitHub
parent e10630fd5b
commit 3fd7cf798f
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1 changed files with 2 additions and 7 deletions
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9
src/qs_scf_post_gpw.F
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@ -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)