diff --git a/tests/QS/regtest-LnPP2/TEST_FILES.toml b/tests/QS/regtest-LnPP2/TEST_FILES.toml index e2fa5a3011..8594f091f8 100644 --- a/tests/QS/regtest-LnPP2/TEST_FILES.toml +++ b/tests/QS/regtest-LnPP2/TEST_FILES.toml @@ -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}]