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nomad-lab
parser-gpaw
Commits
c062bdd1
Commit
c062bdd1
authored
Sep 21, 2016
by
Mikkel Strange
Browse files
need a new section_xc_functional for each part of xc
parent
42ac20c6
Changes
1
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Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
c062bdd1
...
...
@@ -86,10 +86,10 @@ def parse(filename):
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealValue
(
'smearing_width'
,
c
(
r
.
FermiWidth
,
'hartree'
))
with
o
(
p
,
'section_XC_f
unctional
s'
):
xc_names
=
get_libxc_xc_names
(
r
.
XCFunctional
)
f
or
name
i
n
xc_names
.
values
()
:
if
name
is
not
None
:
xc_names
=
get_libxc_xc_names
(
r
.
XCF
unctional
)
for
name
in
xc_names
.
values
():
i
f
name
i
s
not
None
:
with
o
(
p
,
'section_XC_functionals'
)
:
p
.
addValue
(
'XC_functional_name'
,
name
)
with
o
(
p
,
'section_single_configuration_calculation'
):
p
.
addValue
(
'single_configuration_calculation_to_system_ref'
,
...
...
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