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Follow-up on #4440

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- Instead of adjusting reference.
- Reasonably raised tolerance.
This commit is contained in:
Hans Pabst 2025-09-25 09:34:48 +02:00
parent 50a45f9ea9
commit 0fcd32efd1
1 changed files with 14 additions and 14 deletions
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28
tests/QS/regtest-LnPP2/TEST_FILES.toml
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@ -3,17 +3,17 @@
# 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=-77.44297796400000}]
"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}]
"smcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-80.74736186340223}]
"eucl3.inp" = [{matcher="E_total", tol=2e-12, ref=-81.47473679275228}]
"gdcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-82.15217827326518}]
"tbcl3.inp" = [{matcher="E_total", tol=2e-12, ref=-82.76605346061177}]
"dycl3.inp" = [{matcher="E_total", tol=2e-12, ref=-83.42657165000449}]
"hocl3.inp" = [{matcher="E_total", tol=2e-12, ref=-84.08297419275848}]
"ercl3.inp" = [{matcher="E_total", tol=2e-12, ref=-84.75000682127371}]
"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}]
"cecl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-77.44297796403167}]
"prcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-78.92550303116266}]
"ndcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-79.61434159284383}]
"pmcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-80.1463733929614}]
"smcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-80.74736186340223}]
"eucl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-81.47473679275228}]
"gdcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-82.15217827326518}]
"tbcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-82.76605346061177}]
"dycl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-83.42657165000449}]
"hocl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-84.08297419275848}]
"ercl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-84.75000682127371}]
"tmcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-85.16789203070509}]
"ybcl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-85.8867828510421}]
"lucl3.inp" = [{matcher="E_total", tol=2.5e-12, ref=-86.4963141384957}]