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Fix 8 slow tests

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Ole Schütt 2026-01-09 17:11:28 +01:00 • committed by Ole Schütt
parent 65915158d7
commit a39db778ca
10 changed files with 33 additions and 16 deletions
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2
tests/QS/regtest-ec/EXT6.inp
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@ -34,7 +34,7 @@
&END RESPONSE_SOLVER
&END ENERGY_CORRECTION
&MGRID
CUTOFF 240
CUTOFF 100
&END MGRID
&POISSON
PERIODIC NONE

3
tests/QS/regtest-moments-kpoints/C2_pbe_scf_kp.inp
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@ -13,6 +13,9 @@
FULL_GRID T
SCHEME MONKHORST-PACK 4 4 1
&END KPOINTS
&MGRID
CUTOFF 100
&END MGRID
&POISSON
PERIODIC XYZ
&END POISSON

2
tests/QS/regtest-negf-1/H28.inp
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@ -13,7 +13,7 @@
@SET potential_path GTH_POTENTIALS
@SET xc_functional pade
!PBE pade
@SET cutoff 300
@SET cutoff 100
@SET added_mos -1
@SET max_scf 50
@SET eps_scf 1e-8

2
tests/QS/regtest-negf-2/H28_k.inp
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@ -13,7 +13,7 @@
@SET potential_path GTH_POTENTIALS
@SET xc_functional pade
!PBE pade
@SET cutoff 300
@SET cutoff 100
@SET added_mos -1
@SET max_scf 100
@SET eps_scf 1e-9

3
tests/QS/regtest-rixs/CH3-PBE-roks.inp
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@ -12,6 +12,9 @@
MULTIPLICITY 2
POTENTIAL_FILE_NAME POTENTIAL
ROKS
&MGRID
CUTOFF 100
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER MT

3
tests/QS/regtest-rixs/CH3-PBE-uks.inp
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@ -12,6 +12,9 @@
MULTIPLICITY 2
POTENTIAL_FILE_NAME POTENTIAL
UKS
&MGRID
CUTOFF 100
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER MT

3
tests/QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp
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@ -15,6 +15,9 @@
ADMM_PURIFICATION_METHOD MO_DIAG
METHOD BASIS_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 100
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER MT

26
tests/QS/regtest-rixs/TEST_FILES.toml
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@ -1,16 +1,22 @@
#Testing the RIXS method and the keyword combinations it involves
"CO-PBE0.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=519.422017},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.59403}]
"CH3-PBE-roks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.068580},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.09421}]
"CH3-PBE-uks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.242788},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=4.48588}]
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.59403}]
"CH3-PBE-roks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.06592},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=3.09939}]
"CH3-PBE-uks.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=265.236146},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=4.49095}]
"H2O-PBE0.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=519.371583},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.46209}]
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=8.46209}]
"He-LDA_RIbas.inp" = [{matcher="XAS_excit_ener", tol=1e-07, ref=25.875010},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=25.89828}]
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=25.89828}]
"Ne-LDA-e_range.inp" = [{matcher="XAS_excit_ener", tol=1e-08, ref=829.640319},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=17.53698}]
"SiH4-PBE0-admm-pseudo.inp" = [{matcher="XAS_excit_ener", tol=1e-08, ref=1802.938610},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=9.71826}]
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=17.53698}]
"SiH4-PBE0-admm-pseudo.inp" = [{matcher="XAS_excit_ener", tol=1e-08, ref=1803.939974},
{matcher="TDDFPT_excit_ener", tol=1.0E-03, ref=10.07673}]
#EOF

2
tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml
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@ -6,6 +6,6 @@
# Check noncollinear kernel for optimizations using LDA, GGA and global Hybrid functional
"h2o_pade_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.83108497678968}]
"h2o_pbe_opt.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.93819797172962}]
"h2o_pbe0_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.92940602177875}]
"h2o_pbe0_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.94121129393531}]
#
#EOF

3
tests/QS/regtest-tddfpt-sf-force/h2o_pbe0_opt.inp
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@ -19,8 +19,7 @@
STATE 1
&END EXCITED_STATES
&MGRID
CUTOFF 280
REL_CUTOFF 60
CUTOFF 100
&END MGRID
&POISSON
PERIODIC NONE