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Markus Scheidgen
parser-exciting
Commits
f1cca097
Commit
f1cca097
authored
Dec 22, 2016
by
Pardini, Lorenzo (lopa)
Browse files
Fixed bug with atom labels
parent
522ed4fa
Changes
1
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Inline
Side-by-side
parser/parser-exciting/parser_exciting.py
View file @
f1cca097
...
...
@@ -108,6 +108,7 @@ class ExcitingParserContext(object):
backend
.
addArrayValues
(
"eigenvalues_kpoints"
,
np
.
asarray
(
eigvalKpoint
))
backend
.
addArrayValues
(
"eigenvalues_values"
,
np
.
asarray
([
eigvalVal
]))
backend
.
addArrayValues
(
"eigenvalues_occupation"
,
np
.
asarray
([
eigvalOcc
]))
backend
.
closeSection
(
"section_eigenvalues"
,
eigvalGIndex
)
# print ("values= ", eigvalVal)
# print ("kpoints= ", eigvalKpoint)
...
...
@@ -209,6 +210,7 @@ class ExcitingParserContext(object):
for
i
in
range
(
natom
):
self
.
atom_pos
.
append
([
pos
[
0
][
i
],
pos
[
1
][
i
],
pos
[
2
][
i
]])
self
.
atom_labels
=
self
.
atom_labels
+
(
section
[
'x_exciting_geometry_atom_labels'
]
*
natom
)
print
(
"labelli="
,
self
.
atom_labels
)
mainFileDescription
=
\
SM
(
name
=
"root matcher"
,
...
...
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