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nomad-lab
parser-gpaw
Commits
29a455c4
Commit
29a455c4
authored
Mar 02, 2016
by
Mikkel Strange
Browse files
added smearing info
parent
14130230
Changes
1
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Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
29a455c4
...
...
@@ -73,6 +73,10 @@ def parse(filename):
c
(
r
.
CartesianForces
,
'bohr/hartree'
))
with
o
(
p
,
'section_method'
):
p
.
addValue
(
'XC_functional'
,
r
.
XCFunctional
)
if
'FermiWidth'
in
r
:
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealVaule
(
'smearing_width'
,
cu
(
r
.
FermiWidth
,
'hartree'
))
with
o
(
p
,
'section_eigenvalues_group'
):
for
eps_kn
,
occ_kn
in
zip
(
r
.
Eigenvalues
,
r
.
OccupationNumbers
):
with
o
(
p
,
'section_eigenvalues'
):
...
...
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