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Adjust slow tests

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The slow tests regarding HSE06 is expected, as Libxc rewrote wPBEh to ensure correctness and numerical stability, which sacrifies performance.
This commit is contained in:
Growl 2026-07-20 20:36:31 +08:00
parent 73d54027f0
commit dd603d7487
6 changed files with 14 additions and 14 deletions
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4
tests/QS/regtest-debug-3/TEST_FILES.toml
View file

@ -6,8 +6,8 @@
"h2o_pbe0.inp" = [{matcher="M060", tol=1e-05, ref=0.411901963703}]
"h2o_pbe0_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.426369189904}]
#
"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.436263865396}]
"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.381688458912}]
"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.445432754543}]
"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.442023635799}]
#h2o_B88_mixcl.inp functional B88_LR 60 1e-05 0.000000000000E+00
#h2o_B88_mixcl_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00
"h2o_pbe0TC.inp" = [{matcher="M060", tol=1e-05, ref=0.430192264863}]

4
tests/QS/regtest-debug-3/h2o_HSE06.inp
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@ -21,7 +21,7 @@
&EFIELD
&END EFIELD
&MGRID
CUTOFF 200
CUTOFF 150
&END MGRID
&PRINT
&MOMENTS ON
@ -80,7 +80,7 @@
&END PROPERTIES
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD

4
tests/QS/regtest-debug-3/h2o_HSE06_admm.inp
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@ -28,7 +28,7 @@
&EFIELD
&END EFIELD
&MGRID
CUTOFF 200
CUTOFF 150
&END MGRID
&PRINT
&MOMENTS ON
@ -87,7 +87,7 @@
&END PROPERTIES
&SUBSYS
&CELL
ABC [angstrom] 5.0 5.0 5.0
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD

8
tests/QS/regtest-tddfpt-4/TEST_FILES.toml
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@ -12,10 +12,10 @@
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53343196E+00}]
"test04.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102641E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53056622E+00}]
"test05.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101974E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53306556E+00}]
"test06.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102171E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.52845348E+00}]
"test05.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101772E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53053109E+00}]
"test06.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102040E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.51211743E+00}]
"test07.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101792E+01},
{matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55939759E+00}]
"test08.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.103120E+01},

4
tests/QS/regtest-tddfpt-4/test05.inp
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@ -11,8 +11,8 @@
STATE 1
&END EXCITED_STATES
&MGRID
CUTOFF 200
REL_CUTOFF 60
CUTOFF 120
REL_CUTOFF 50
&END MGRID
&POISSON
PERIODIC NONE

4
tests/QS/regtest-tddfpt-4/test06.inp
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@ -19,8 +19,8 @@
STATE 1
&END EXCITED_STATES
&MGRID
CUTOFF 200
REL_CUTOFF 40
CUTOFF 120
REL_CUTOFF 30
&END MGRID
&POISSON
PERIODIC NONE