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Adapt tolerances

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This commit is contained in:
Matthias Krack 2025-04-17 11:14:11 +02:00
parent 8064eb702b
commit 8f45c04fa2
1 changed files with 2 additions and 2 deletions
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4
tests/QS/regtest-bs/TEST_FILES.toml
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@ -6,7 +6,7 @@
# tests simmetry breaking in initialization for spin polarized systems
"cu2cl6_m1_std.inp" = [{matcher="E_total", tol=2.0e-11, ref=-184.39569302685747}]
"cu2cl6_m3_std.inp" = [{matcher="E_total", tol=8.0e-11, ref=-184.45451587871787}]
"cu2cl6_m1_clp6cud9.inp" = [{matcher="E_total", tol=2.0e-12, ref=-183.94930042175494}]
"cu2cl6_m3_clp6cud9.inp" = [{matcher="E_total", tol=1.0e-12, ref=-184.42513728857304}]
"cu2cl6_m1_clp6cud9.inp" = [{matcher="E_total", tol=5.0e-12, ref=-183.94930042175494}]
"cu2cl6_m3_clp6cud9.inp" = [{matcher="E_total", tol=5.0e-12, ref=-184.42513728857304}]
"o2.inp" = [{matcher="E_total", tol=6.0e-13, ref=-31.67129696553070}]
#EOF