cp2k/tests/HP-DFT/TEST_FILES.toml
2025-05-15 14:35:20 +02:00

10 lines
No EOL
676 B
TOML

# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tests/do_regtest
"hp-dft_0eV.inp" = [{matcher="M011", tol=5.0E-2, ref=-236.439459678130504},
{matcher="M126", tol=1.0E-6, ref=0.0}]
"hp-dft_1eV.inp" = [{matcher="M011", tol=5.0E-2, ref=-238.228758936954392},
{matcher="M126", tol=1.0E-6, ref=0.0}]
#EOF