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nomad-lab
parser-elk
Commits
3d35f1f3
Commit
3d35f1f3
authored
Aug 18, 2016
by
Pardini, Lorenzo (lopa)
Browse files
added eigval to backend
parent
f790bffa
Pipeline
#6881
passed with stage
in 3 minutes and 18 seconds
Changes
1
Pipelines
1
Show whitespace changes
Inline
Side-by-side
parser/parser-elk/parser_elk.py
View file @
3d35f1f3
...
...
@@ -70,15 +70,12 @@ class ElkContext(object):
eigvalVal
=
[[],[]]
eigvalOcc
=
[]
fromH
=
unit_conversion
.
convert_unit_function
(
"hartree"
,
"J"
)
i
=
0
while
1
:
i
+=
1
print
(
"i= "
,
i
)
s
=
g
.
readline
()
if
not
s
:
break
s
=
s
.
strip
()
# print ("s= ", s)
print
(
"len(s)= "
,
len
(
s
))
#
print ("len(s)= ", len(s))
if
len
(
s
)
<
20
:
continue
elif
len
(
s
)
>
50
:
...
...
@@ -94,8 +91,9 @@ class ElkContext(object):
n
,
e
,
occ
=
s
.
split
()
eigvalVal
[
0
][
-
1
].
append
(
int
(
n
))
eigvalVal
[
1
][
-
1
].
append
(
float
(
e
))
print
(
"eigvalVal= "
,
eigvalVal
)
#
print ("eigvalVal= ", eigvalVal)
backend
.
addArrayValues
(
"eigenvalues_kpoints"
,
np
.
asarray
(
eigvalKpoint
))
backend
.
addArrayValues
(
"eigenvalues_values"
,
np
.
asarray
(
eigvalVal
))
def
onClose_section_system
(
self
,
backend
,
gIndex
,
section
):
backend
.
addArrayValues
(
'configuration_periodic_dimensions'
,
np
.
asarray
([
True
,
True
,
True
]))
...
...
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