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Adjust tolerances on cc_s02.inp and H2O_gfn0_yz_kp_debug.inp (#5160)

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Ole Schütt 2026-05-09 16:56:10 +02:00 • committed by GitHub
parent 6f9c336789
commit 46d6027c6b
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2 changed files with 2 additions and 2 deletions
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2
tests/QS/regtest-harris-kp/TEST_FILES.toml
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@ -5,7 +5,7 @@
"cc_t04.inp" = [{matcher="M031", tol=2e-05, ref=1.61512980469E+05}]
# kpoint symmetry
"cc_s01.inp" = [{matcher="M011", tol=2e-11, ref=-45.504493495029}]
"cc_s02.inp" = [{matcher="M011", tol=2e-11, ref=-45.472869510987}]
"cc_s02.inp" = [{matcher="M011", tol=4e-11, ref=-45.472869510987}]
"cc_s03.inp" = []
"cc_s04.inp" = [{matcher="M031", tol=2e-05, ref=1.61512980469E+05}]
#EOF

2
tests/xTB/regtest-gfn0/TEST_FILES.toml
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@ -40,7 +40,7 @@
"H2O_gfn0_uks_mol_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000},
{matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}]
"H2O_gfn0_yz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000},
{matcher="DEBUG_periodic_stress_sum", tol=1.0E-6, ref=0.0000000},
{matcher="DEBUG_periodic_stress_sum", tol=3.0E-6, ref=0.0000000},
{matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
{matcher="N_special_kpoints", tol=0.0, ref=2}]
"ch2o_eeq.inp" = [{matcher="E_total", tol=1.0E-11, ref=-7.84498764689590}]