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Markus Scheidgen
parser-exciting
Commits
1208962b
Commit
1208962b
authored
Oct 20, 2017
by
Pardini, Lorenzo (lopa)
Browse files
back to dos in states/(J*cell)
parent
ae6a31fb
Changes
2
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/exciting_parser_dos.py
View file @
1208962b
...
...
@@ -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
*
self
.
unitCellVol
*
float
(
attrs
.
getValue
(
'dos'
)))
self
.
totDos
.
append
(
ha_per_joule
*
float
(
attrs
.
getValue
(
'dos'
)))
# self.energy.append(float(attrs.getValue('e')))
self
.
energy
.
append
(
fromH
(
float
(
attrs
.
getValue
(
'e'
))))
elif
self
.
inDosProj
:
self
.
dosProj
.
append
(
ha_per_joule
*
self
.
unitCellVol
*
float
(
attrs
.
getValue
(
'dos'
)))
self
.
dosProj
.
append
(
ha_per_joule
*
float
(
attrs
.
getValue
(
'dos'
)))
# 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 @
1208962b
...
...
@@ -236,7 +236,7 @@ class GWParser(object):
if
not
s
:
break
s
=
s
.
strip
()
s
=
s
.
split
()
ene
,
value
=
fromH
(
float
(
s
[
0
])),
ha_per_joule
*
self
.
unitCellVol
*
float
(
s
[
1
])
ene
,
value
=
fromH
(
float
(
s
[
0
])),
ha_per_joule
*
float
(
s
[
1
])
dosEnergies
.
append
(
ene
)
if
not
self
.
spinTreat
:
for
i
in
range
(
0
,
2
):
...
...
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