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Fix false warnings and LFOMO/HOMO detection for MP/MV smearing (#5056)

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SY Wang 2026-04-13 18:36:02 +08:00 • committed by GitHub
parent 563e6d5d46
commit ba1c648ec0
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1 changed files with 17 additions and 6 deletions
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23
src/qs_mo_occupation.F
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@ -418,6 +418,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'set_mo_occupation_1'
CHARACTER(LEN=20) :: method_label
INTEGER :: handle, i_first, imo, ir, irmo, nmo, &
nomo, xas_estate
LOGICAL :: equal_size, is_large
@ -673,27 +674,37 @@ CONTAINS
tmp_v, xas_estate, occ_estate)
END IF
! Method label for warnings
SELECT CASE (smear%method)
CASE (smear_gaussian)
method_label = "Gaussian"
CASE (smear_mp)
method_label = "Methfessel-Paxton"
CASE (smear_mv)
method_label = "Marzari-Vanderbilt"
END SELECT
! Find the lowest fractional occupied MO (LFOMO)
DO imo = i_first, nmo
IF (mo_set%occupation_numbers(imo) < mo_set%maxocc) THEN
IF (ABS(mo_set%occupation_numbers(imo) - mo_set%maxocc) > smear%eps_fermi_dirac) THEN
mo_set%lfomo = imo
EXIT
END IF
END DO
is_large = ABS(MAXVAL(mo_set%occupation_numbers) - mo_set%maxocc) > smear%eps_fermi_dirac
CPWARN_IF(is_large, "Gaussian smearing includes the first MO")
is_large = ABS(mo_set%occupation_numbers(1) - mo_set%maxocc) > smear%eps_fermi_dirac
CPWARN_IF(is_large, TRIM(method_label)//" smearing includes the first MO")
! Find the highest (fractional) occupied MO which will be now the HOMO
DO imo = nmo, mo_set%lfomo, -1
IF (mo_set%occupation_numbers(imo) > smear%eps_fermi_dirac) THEN
IF (ABS(mo_set%occupation_numbers(imo)) > smear%eps_fermi_dirac) THEN
mo_set%homo = imo
EXIT
END IF
END DO
is_large = ABS(MINVAL(mo_set%occupation_numbers)) > smear%eps_fermi_dirac
is_large = ABS(mo_set%occupation_numbers(nmo)) > smear%eps_fermi_dirac
IF (is_large) &
CALL cp_warn(__LOCATION__, &
"Gaussian smearing includes the last MO => "// &
TRIM(method_label)//" smearing includes the last MO => "// &
"Add more MOs for proper smearing.")
! Check that the total electron count is accurate