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Fix dashboard issues (#4969)

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SY Wang 2026-03-17 18:49:42 +08:00 • committed by GitHub
parent 5bb96acea1
commit e8d1ac1fd2
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4 changed files with 14 additions and 11 deletions
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8
src/input_cp2k_scf.F
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@ -1292,16 +1292,16 @@ CONTAINS
"Use this method if the temperature equivalence is important for you, "// &
"e.g. if you want to compute some properties based on the occupations. "// &
"If you use this method without interest in electronic temperature, "// &
"it's suggested use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
"it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
"to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
"with the free energy and not with the extrapolated energy.", &
"Energy window defined by the keyword WINDOW_SIZE.", &
"Use a fixed list of occupations.", &
"Gaussian broadening with width SIGMA; should work well in most cases. "// &
"With this method you have to use extrapolated results from finite "// &
"SIGMA results to SIGMA = 0, but usually this value will not be accurate "// &
"without systematically reducing SIGMA. Note the forces and stress are "// &
"consistent with the free energy and not with the extrapolated energy.", &
"SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
"accurate without systematically reducing SIGMA. Note the forces and stress "// &
"are consistent with the free energy and not with the extrapolated energy.", &
"First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
"use it for semiconductors and insulators because the partial "// &
"occupancies can be unphysical and thus lead to wrong results.", &

12
src/qs_mo_occupation.F
View file

@ -424,6 +424,7 @@ CONTAINS
REAL(KIND=dp) :: delectron, e1, e2, edelta, edist, &
el_count, nelec, occ_estate, &
total_zeff_corr, xas_nelectron
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: tmp_v
CALL timeset(routineN, handle)
@ -621,11 +622,12 @@ CONTAINS
smear%electronic_temperature, mo_set%maxocc, smear_fermi_dirac, &
xas_estate, occ_estate)
ELSE
eval_deriv = eval_deriv - mo_set%eigenvalues + mo_set%mu
IF (.NOT. ALLOCATED(tmp_v)) ALLOCATE (tmp_v(SIZE(eval_deriv)))
tmp_v(:) = eval_deriv - mo_set%eigenvalues + mo_set%mu
CALL SmearFixedDerivMV(eval_deriv, mo_set%occupation_numbers(1:mo_set%nmo), mo_set%mu, &
mo_set%kTS, mo_set%eigenvalues(1:mo_set%nmo), Nelec, &
smear%electronic_temperature, mo_set%maxocc, smear_fermi_dirac, &
eval_deriv, xas_estate, occ_estate)
tmp_v, xas_estate, occ_estate)
END IF
! Find the lowest fractional occupied MO (LFOMO)
@ -663,11 +665,12 @@ CONTAINS
smear%smearing_width, mo_set%maxocc, smear%method, &
xas_estate, occ_estate)
ELSE
eval_deriv = eval_deriv - mo_set%eigenvalues + mo_set%mu
IF (.NOT. ALLOCATED(tmp_v)) ALLOCATE (tmp_v(SIZE(eval_deriv)))
tmp_v(:) = eval_deriv - mo_set%eigenvalues + mo_set%mu
CALL SmearFixedDerivMV(eval_deriv, mo_set%occupation_numbers(1:mo_set%nmo), mo_set%mu, &
mo_set%kTS, mo_set%eigenvalues(1:mo_set%nmo), Nelec, &
smear%smearing_width, mo_set%maxocc, smear%method, &
eval_deriv, xas_estate, occ_estate)
tmp_v, xas_estate, occ_estate)
END IF
! Find the lowest fractional occupied MO (LFOMO)
@ -772,6 +775,7 @@ CONTAINS
! zeros don't count as uniform
mo_set%uniform_occupation = has_uniform_occupation(mo_set=mo_set)
IF (ALLOCATED(tmp_v)) DEALLOCATE (tmp_v)
CALL timestop(handle)
END SUBROUTINE set_mo_occupation_1

2
tests/QS/regtest-gpw-5/TEST_FILES.toml
View file

@ -8,7 +8,7 @@
"si8_kerker.inp" = [{matcher="E_total", tol=1e-12, ref=-31.06508598268039}]
"si8_pulay.inp" = [{matcher="E_total", tol=2e-13, ref=-31.06537120886255}]
"si8_broy.inp" = [{matcher="E_total", tol=7e-14, ref=-31.06537114151118}]
"si8_pulay_md.inp" = [{matcher="E_total", tol=5e-09, ref=-31.06663571989989}]
"si8_pulay_md.inp" = [{matcher="E_total", tol=5e-09, ref=-31.06829331239024}]
"si8_pulay_skip.inp" = [{matcher="E_total", tol=5e-14, ref=-31.06537121708260}]
# cholesky methods
"si8_pulay_reduce.inp" = [{matcher="E_total", tol=2e-13, ref=-31.06537120886254}]

3
tests/QS/regtest-gpw-5/si8_pulay_md.inp
View file

@ -26,7 +26,6 @@
NGRIDS 5
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
METHOD GPW
&END QS
@ -41,7 +40,7 @@
ALPHA 0.4
BETA 1.0
METHOD PULAY_MIXING
NPULAY 5
NPULAY 8
PULAY_ALPHA 0.0
&END MIXING
&OUTER_SCF OFF