Commit f84c9d49 authored by Henning Glawe's avatar Henning Glawe
Browse files

add matcher for energies in case of DFT+U

parent a93d07df
......@@ -440,6 +440,23 @@ class ParserFplo14(object):
),
],
),
SM(name='header2_eTot_DFTU',
startReStr=r"\s*total energy\s+kinetic energy\s+potential energy\s+ex\.-corr\. energy\s*"
r"LS(?:AD|DA)\+U energy\s*$",
subMatchers=[
SM(name='eTot',
startReStr=(
r"EE:" +
r"\s*(?P<energy_total_scf_iteration__eV>" + RE_f + r")" +
r"\s+(?P<electronic_kinetic_energy_scf_iteration__eV>" + RE_f + r")" +
r"\s+(?:" + RE_f + r")" +
r"\s+(?:" + RE_f + r")" +
r"\s+(?:" + RE_f + r")" +
r"\s*$"
)
),
],
),
]
),
],
......
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