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Adjusted tolerance

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This commit is contained in:
Hans Pabst 2025-09-17 14:47:52 +02:00
parent b17b32804c
commit 0e17fcc417
1 changed files with 1 additions and 19 deletions
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20
tests/QS/regtest-LnPP2/TEST_FILES.toml
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@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"cecl3.inp" = [{matcher="E_total", tol=2e-12, ref=-77.44297796403167}]
"cecl3.inp" = [{matcher="E_total", tol=2e-12, ref=-77.44297796400000}]
"prcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-78.92550303116266}]
"ndcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-79.61434159284383}]
"pmcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-80.1463733929614}]
@ -17,21 +17,3 @@
"tmcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-85.16789203070509}]
"ybcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-85.8867828510421}]
"lucl3.inp" = [{matcher="E_total", tol=2e-12, ref=-86.4963141384957}]