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Markus Scheidgen
parser-exciting
Commits
5b19fb20
Commit
5b19fb20
authored
Jun 29, 2017
by
Pardini, Lorenzo (lopa)
Browse files
fx bug in last segm GW-BS
parent
3bfbe52b
Changes
2
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/exciting_parser_bandstructure.py
View file @
5b19fb20
...
...
@@ -161,6 +161,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
self
.
backend
.
addValue
(
"band_segm_start_end"
,
self
.
vertexCoord
[
i
:
i
+
2
])
self
.
backend
.
addValue
(
"number_of_k_points_per_segment"
,
numkPointsPerSegmL
[
i
])
self
.
backend
.
addValue
(
"band_segm_labels"
,
self
.
vertexLabels
[
i
:
i
+
2
])
# print("bandEnergiesBE[i]=",len(bandEnergiesBE[i][0]))
self
.
backend
.
addValue
(
"band_energies"
,
bandEnergiesBE
[
i
])
self
.
backend
.
closeSection
(
"section_k_band_segment"
,
self
.
normBandSectionGIndex
)
else
:
#### check for spin polarized!!!!
...
...
parser/parser-exciting/exciting_parser_gw.py
View file @
5b19fb20
...
...
@@ -20,6 +20,7 @@ class GWContext(object):
self
.
spinTreat
=
None
self
.
vertexDist
=
[]
self
.
vertexLabels
=
[]
self
.
vertexNum
=
0
def
initialize_values
(
self
):
"""allows to reset values if the same superContext is used to parse different files"""
...
...
@@ -61,7 +62,10 @@ class GWContext(object):
self
.
vertexDist
.
append
(
float
(
s
[
0
]))
elif
float
(
s
[
0
])
!=
self
.
vertexDist
[
-
1
]:
self
.
vertexDist
.
append
(
float
(
s
[
0
]))
# print("vertexDist",self.vertexDist)
self
.
vertexNum
=
len
(
self
.
vertexDist
)
-
1
# print("vertexNum",self.vertexNum)
if
os
.
path
.
exists
(
vertexLabGWFile
):
with
open
(
vertexLabGWFile
)
as
g
:
while
1
:
...
...
@@ -262,6 +266,7 @@ class GWContext(object):
# print("i=",i)
# print("len(bandGWBE[i])=",len(bandGWBE[i][0]))
bandGWSegmGIndex
=
backend
.
openSection
(
"x_exciting_section_GW_k_band_segment"
)
# print("bandGWBE[i]=",len(bandGWBE[i][0]))
backend
.
addValue
(
"x_exciting_GW_band_energies"
,
bandGWBE
[
i
])
backend
.
closeSection
(
"x_exciting_section_GW_k_band_segment"
,
bandGWSegmGIndex
)
...
...
@@ -316,6 +321,7 @@ class GWContext(object):
dist1
[
-
1
].
append
(
float
(
s
[
0
]))
# kpoint[-1].append([float(s[2]),float(s[3]),float(s[4])])
numK
=
len
(
kappa
[
0
][
0
])
# print("numK=",numK)
for
i
in
kappa
[
0
][
0
]:
if
kappa
[
0
][
0
].
count
(
i
)
>
1
:
kappa
[
0
][
0
].
remove
(
i
)
...
...
@@ -327,14 +333,18 @@ class GWContext(object):
# numK = len(kappa[0][0])
# print("kappa=",numK)
# print("bandnergies=",numBand)
for
i
in
range
(
1
,
numK
):
# vertex = 0
for
i
in
range
(
1
,
numK
+
self
.
vertexNum
-
1
):
# print("i=",i)
# print("dist1[i-1]=",dist1[i-1])
# print("dist1[i]=",dist1[i])
# print("dist1[i-1]=",dist1[
0][
i-1])
# print("dist1[i]=",dist1[
0][
i])
if
dist1
[
0
][
i
]
==
dist1
[
0
][
i
-
1
]:
# vertex +=1
# print("vertex=",vertex)
# pass
Kindex
.
append
(
i
)
Kindex
.
append
(
numK
)
# print("vertex=",vertex)
Kindex
.
append
(
numK
+
self
.
vertexNum
-
1
)
# del dist1[i]
for
i
in
range
(
0
,
len
(
Kindex
)
-
1
):
segmK
.
append
(
dist1
[
0
][
Kindex
[
i
]:
Kindex
[
i
+
1
]])
...
...
@@ -342,6 +352,7 @@ class GWContext(object):
for
i
in
range
(
0
,
len
(
segmK
)):
# print("i=",i)
# print("segmK[i]=",segmK[i])
# print("len(segmK)=",len(segmK))
segmLength
.
append
(
len
(
segmK
[
i
]))
# bandEnergiesSegm.append([])
for
i
in
range
(
0
,
2
):
...
...
@@ -349,6 +360,7 @@ class GWContext(object):
for
j
in
range
(
0
,
numBand
):
bandEnergiesSegm
[
i
].
append
([])
for
k
in
range
(
0
,
len
(
Kindex
)
-
1
):
# for k in range (0,len(Kindex)):
# print("l=",k)
# print("len(Kindex)=",len(Kindex))
# print("Kindex[l]=",Kindex[k])
...
...
@@ -378,6 +390,8 @@ class GWContext(object):
# print("bandGWBE=",bandGWBE)
for
i
in
range
(
0
,
len
(
Kindex
)
-
1
):
bandGWSegmGIndex
=
backend
.
openSection
(
"x_exciting_section_GW_k_band_segment"
)
# print("diomerda")
# print("bandGWBE[i]=",len(bandGWBE[i][0]))
backend
.
addValue
(
"x_exciting_GW_band_energies"
,
bandGWBE
[
i
])
backend
.
closeSection
(
"x_exciting_section_GW_k_band_segment"
,
bandGWSegmGIndex
)
...
...
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