From a39db778ca15917880e2f6e3c58722eecd18e688 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 9 Jan 2026 17:11:28 +0100 Subject: [PATCH] Fix 8 slow tests --- tests/QS/regtest-ec/EXT6.inp | 2 +- .../regtest-moments-kpoints/C2_pbe_scf_kp.inp | 3 +++ tests/QS/regtest-negf-1/H28.inp | 2 +- tests/QS/regtest-negf-2/H28_k.inp | 2 +- tests/QS/regtest-rixs/CH3-PBE-roks.inp | 3 +++ tests/QS/regtest-rixs/CH3-PBE-uks.inp | 3 +++ .../QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp | 3 +++ tests/QS/regtest-rixs/TEST_FILES.toml | 26 ++++++++++++------- .../regtest-tddfpt-sf-force/TEST_FILES.toml | 2 +- .../regtest-tddfpt-sf-force/h2o_pbe0_opt.inp | 3 +-- 10 files changed, 33 insertions(+), 16 deletions(-) diff --git a/tests/QS/regtest-ec/EXT6.inp b/tests/QS/regtest-ec/EXT6.inp index f91280af8d..53b424ea3c 100644 --- a/tests/QS/regtest-ec/EXT6.inp +++ b/tests/QS/regtest-ec/EXT6.inp @@ -34,7 +34,7 @@ &END RESPONSE_SOLVER &END ENERGY_CORRECTION &MGRID - CUTOFF 240 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE diff --git a/tests/QS/regtest-moments-kpoints/C2_pbe_scf_kp.inp b/tests/QS/regtest-moments-kpoints/C2_pbe_scf_kp.inp index a1b888efd2..6bed77781e 100644 --- a/tests/QS/regtest-moments-kpoints/C2_pbe_scf_kp.inp +++ b/tests/QS/regtest-moments-kpoints/C2_pbe_scf_kp.inp @@ -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 diff --git a/tests/QS/regtest-negf-1/H28.inp b/tests/QS/regtest-negf-1/H28.inp index ca7cec1ba4..e01a159332 100644 --- a/tests/QS/regtest-negf-1/H28.inp +++ b/tests/QS/regtest-negf-1/H28.inp @@ -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 diff --git a/tests/QS/regtest-negf-2/H28_k.inp b/tests/QS/regtest-negf-2/H28_k.inp index c6764e129d..89fc816e96 100644 --- a/tests/QS/regtest-negf-2/H28_k.inp +++ b/tests/QS/regtest-negf-2/H28_k.inp @@ -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 diff --git a/tests/QS/regtest-rixs/CH3-PBE-roks.inp b/tests/QS/regtest-rixs/CH3-PBE-roks.inp index 8824746cf0..f9ffba7582 100644 --- a/tests/QS/regtest-rixs/CH3-PBE-roks.inp +++ b/tests/QS/regtest-rixs/CH3-PBE-roks.inp @@ -12,6 +12,9 @@ MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL ROKS + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC NONE PSOLVER MT diff --git a/tests/QS/regtest-rixs/CH3-PBE-uks.inp b/tests/QS/regtest-rixs/CH3-PBE-uks.inp index 06c0b2f34f..f44a87def6 100644 --- a/tests/QS/regtest-rixs/CH3-PBE-uks.inp +++ b/tests/QS/regtest-rixs/CH3-PBE-uks.inp @@ -12,6 +12,9 @@ MULTIPLICITY 2 POTENTIAL_FILE_NAME POTENTIAL UKS + &MGRID + CUTOFF 100 + &END MGRID &POISSON PERIODIC NONE PSOLVER MT diff --git a/tests/QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp b/tests/QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp index 4a20cdf31b..9f911f5933 100644 --- a/tests/QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp +++ b/tests/QS/regtest-rixs/SiH4-PBE0-admm-pseudo.inp @@ -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 diff --git a/tests/QS/regtest-rixs/TEST_FILES.toml b/tests/QS/regtest-rixs/TEST_FILES.toml index 86b6822d10..f83eb9706d 100644 --- a/tests/QS/regtest-rixs/TEST_FILES.toml +++ b/tests/QS/regtest-rixs/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml b/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml index 7fb953793a..2e49fb3615 100644 --- a/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-tddfpt-sf-force/h2o_pbe0_opt.inp b/tests/QS/regtest-tddfpt-sf-force/h2o_pbe0_opt.inp index e4736231c7..ce017f9532 100644 --- a/tests/QS/regtest-tddfpt-sf-force/h2o_pbe0_opt.inp +++ b/tests/QS/regtest-tddfpt-sf-force/h2o_pbe0_opt.inp @@ -19,8 +19,7 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 280 - REL_CUTOFF 60 + CUTOFF 100 &END MGRID &POISSON PERIODIC NONE