Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Markus Scheidgen
parser-exciting
Commits
2f5fb0c8
Commit
2f5fb0c8
authored
Aug 24, 2017
by
Pardini, Lorenzo (lopa)
Browse files
fixed units in GW-"qiang", eval, sc, sx BS
parent
86900ec2
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/exciting_parser_gw.py
View file @
2f5fb0c8
...
...
@@ -8,7 +8,7 @@ from nomadcore.unit_conversion import unit_conversion
import
os
,
sys
,
json
################################################################
# This is the subparser for the
WIEN2k input file (.in2)
# This is the subparser for the
exciting GW output
################################################################
...
...
@@ -127,9 +127,9 @@ class GWContext(object):
pass
else
:
for
i
in
range
(
0
,
2
):
Sx
[
i
][
-
1
].
append
(
float
(
s
[
4
]))
Sc
[
i
][
-
1
].
append
(
float
(
s
[
5
]))
qpE
[
i
][
-
1
].
append
(
float
(
s
[
3
]))
Sx
[
i
][
-
1
].
append
(
fromH
(
float
(
s
[
4
]))
)
Sc
[
i
][
-
1
].
append
(
fromH
(
float
(
s
[
5
]))
)
qpE
[
i
][
-
1
].
append
(
fromH
(
float
(
s
[
3
]))
)
Znk
[
i
][
-
1
].
append
(
float
(
s
[
9
]))
backend
.
addValue
(
"x_exciting_GW_qp_eigenvalues_kpoints"
,
qpGWKpoint
)
backend
.
addValue
(
"x_exciting_GW_qp_number_of_eigenvalues"
,
len
(
qpE
[
0
]))
...
...
@@ -311,7 +311,7 @@ class GWContext(object):
elif
len
(
s
)
>
0
:
for
i
in
range
(
0
,
2
):
# ene = fromH(float(s[6]))
bandEnergies
[
i
][
-
1
].
append
(
float
(
s
[
1
]))
bandEnergies
[
i
][
-
1
].
append
(
fromH
(
float
(
s
[
1
]))
)
kappa
[
i
][
-
1
].
append
(
float
(
s
[
0
]))
# bandEnergies[i][-1].append(fromH(float(s[1])))
# if int(s[0]) == 1:
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment