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Markus Scheidgen
parser-exciting
Commits
4cd9cdcc
Commit
4cd9cdcc
authored
Dec 04, 2017
by
Pardini, Lorenzo (lopa)
Browse files
fixed small bug in dos
parent
931ab52b
Changes
3
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/exciting_parser_dos.py
View file @
4cd9cdcc
...
...
@@ -54,11 +54,11 @@ class DosHandler(xml.sax.handler.ContentHandler):
self
.
inDosProj
=
True
elif
name
==
"point"
:
if
self
.
inDos
:
self
.
totDos
.
append
(
ha_per_joule
*
float
(
attrs
.
getValue
(
'dos'
)))
self
.
totDos
.
append
(
float
(
attrs
.
getValue
(
'dos'
))
/
ha_per_joule
)
# self.energy.append(float(attrs.getValue('e')))
self
.
energy
.
append
(
fromH
(
float
(
attrs
.
getValue
(
'e'
))))
elif
self
.
inDosProj
:
self
.
dosProj
.
append
(
ha_per_joule
*
float
(
attrs
.
getValue
(
'dos'
)))
self
.
dosProj
.
append
(
float
(
attrs
.
getValue
(
'dos'
))
/
ha_per_joule
)
# self.energy.append(float(attrs.getValue('e')))
self
.
energy
.
append
(
fromH
(
float
(
attrs
.
getValue
(
'e'
))))
elif
name
==
"diagram"
:
...
...
parser/parser-exciting/exciting_parser_gw.py
View file @
4cd9cdcc
...
...
@@ -169,7 +169,7 @@ class GWParser(object):
if
not
s
:
break
s
=
s
.
strip
()
s
=
s
.
split
()
ene
,
value
=
fromH
(
float
(
s
[
0
])),
ha_per_joule
*
float
(
s
[
1
])
ene
,
value
=
fromH
(
float
(
s
[
0
])),
float
(
s
[
1
])
/
ha_per_joule
dosEnergies
.
append
(
ene
)
if
not
self
.
spinTreat
:
for
i
in
range
(
0
,
2
):
...
...
parser/parser-exciting/parser_exciting.py
View file @
4cd9cdcc
...
...
@@ -271,9 +271,8 @@ class ExcitingParserContext(object):
smearing_internal_map
=
{
"Gaussian"
:
[
'gaussian'
],
"Methfessel-Paxton 1"
:
[
'methfessel-paxton'
],
"Methfessel-Paxton 2"
:
[
'methfessel-paxton'
],
"Fermi Dirac"
:
[
'fermi'
],
"Methfessel-Paxton"
:
[
'methfessel-paxton'
],
"Fermi-Dirac"
:
[
'fermi'
],
"Extended"
:
[
'tetrahedra'
]
}
...
...
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