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nomad-lab
parser-fplo
Commits
f84c9d49
Commit
f84c9d49
authored
Dec 04, 2017
by
Henning Glawe
Browse files
add matcher for energies in case of DFT+U
parent
a93d07df
Changes
1
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Inline
Side-by-side
parser/parser-fplo/parser_fplo_14.py
View file @
f84c9d49
...
...
@@ -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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