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Adjust tolerance

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This commit is contained in:
Matthias Krack 2025-08-13 19:06:02 +02:00
parent 8f3b900115
commit f74290cd64
1 changed files with 1 additions and 1 deletions
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tests/xTB/regtest-2/TEST_FILES.toml
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@ -9,7 +9,7 @@
"H2O-field.inp" = []
"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.76959233315201}]
"HF-field.inp" = [{matcher="E_total", tol=1e-12, ref=-5.70162277773935}]
"HF-field-gopt.inp" = [{matcher="E_total", tol=5e-09, ref=-5.65593242174518}]
"HF-field-gopt.inp" = [{matcher="E_total", tol=5e-07, ref=-5.65593182181073}]
"HF-field-debug.inp" = []
"HF-dfilter-debug.inp" = []
"HF-dfield-gopt.inp" = [{matcher="E_total", tol=1e-09, ref=-5.66065888870620}]