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Fix occupied orbital printout for GUESS atomic and RESTART off

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Matthias Krack 2026-03-14 16:39:50 +01:00
parent 983a8784de
commit eeadd9fdbb
1 changed files with 22 additions and 9 deletions
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31
src/qs_scf_output.F
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@ -211,7 +211,7 @@ CONTAINS
TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks, s
TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s, mo_coeff_deriv
TYPE(dft_control_type), POINTER :: dft_control
TYPE(kpoint_type), POINTER :: kpoints
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
@ -265,6 +265,7 @@ CONTAINS
NULLIFY (fm_struct_tmp)
NULLIFY (mo_coeff)
NULLIFY (mo_coeff_deriv)
NULLIFY (mo_eigenvalues)
NULLIFY (mo_set)
NULLIFY (umo_coeff)
@ -332,10 +333,23 @@ CONTAINS
nmo=nmo, &
flexible_electron_count=flexible_electron_count)
IF (ASSOCIATED(qs_env%mo_derivs)) THEN
mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
ELSE
mo_coeff_deriv => NULL()
END IF
! Update the eigenvalues of the occupied orbitals
CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
ks_matrix=matrix_ks, &
evals_arg=mo_eigenvalues, &
co_rotate_dbcsr=mo_coeff_deriv)
CALL set_mo_occupation(mo_set=mo_set)
! Retrieve the index of the last MO for which a printout is requested
mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
CPASSERT(ASSOCIATED(mo_index_range))
IF (mo_index_range(2) == -1) THEN
IF (mo_index_range(2) < 0) THEN
numo = nao - homo
ELSE
numo = MIN(mo_index_range(2) - homo, nao - homo)
@ -390,17 +404,16 @@ CONTAINS
CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
ks_matrix=matrix_ks, &
evals_arg=umo_eigenvalues, &
do_rotation=.TRUE.)
evals_arg=umo_eigenvalues)
CALL set_mo_occupation(mo_set=umo_set)
! With ADMM, we have to undo the modification of the Kohn-Sham matrix
IF (dft_control%do_admm) THEN
CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
END IF
END IF ! numo > 0
! With ADMM, we have to undo the modification of the Kohn-Sham matrix
IF (dft_control%do_admm) THEN
CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
END IF
ELSE
message = "The MO information is only calculated after SCF convergence "// &