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nomad-lab
parser-elk
Commits
2c1d08a6
Commit
2c1d08a6
authored
Aug 30, 2016
by
Pardini, Lorenzo (lopa)
Browse files
fixed bug with xc funtional
parent
34960c29
Pipeline
#6964
passed with stage
in 5 minutes and 40 seconds
Changes
1
Pipelines
1
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Inline
Side-by-side
parser/parser-elk/parser_elk.py
View file @
2c1d08a6
...
...
@@ -41,6 +41,24 @@ class ElkContext(object):
[
recLatticeX
[
2
],
recLatticeY
[
2
],
recLatticeZ
[
2
]]]
backend
.
addValue
(
"x_elk_simulation_reciprocal_cell"
,
recCell
)
def
onClose_x_elk_section_xc
(
self
,
backend
,
gIndex
,
section
):
xcNr
=
section
[
"x_elk_xc_functional"
][
0
]
xc_internal_map
=
{
2
:
[
'LDA_C_PZ'
,
'LDA_X_PZ'
],
3
:
[
'LDA_C_PW'
],
4
:
[
'LDA_C_XALPHA'
],
5
:
[
'LDA_C_VBH'
],
20
:
[
'GGA_C_PBE'
],
21
:
[
'GGA_X_PBE_R'
],
22
:
[
'GGA_C_PBE_SOL'
],
26
:
[
'GGA_X_WC'
],
30
:
[
'GGA_C_AM05'
]
}
for
xcName
in
xc_internal_map
[
xcNr
]:
gi
=
backend
.
openSection
(
"section_XC_functionals"
)
backend
.
addValue
(
"XC_functional_name"
,
xcName
)
backend
.
closeSection
(
"section_XC_functionals"
,
gi
)
def
onClose_section_single_configuration_calculation
(
self
,
backend
,
gIndex
,
section
):
dirPath
=
os
.
path
.
dirname
(
self
.
parser
.
fIn
.
name
)
dosFile
=
os
.
path
.
join
(
dirPath
,
"TDOS.OUT"
)
...
...
@@ -164,6 +182,8 @@ mainFileDescription = \
SM
(
r
"\s*Total number of core states\s*:\s*(?P<x_elk_core_states>[-0-9.]+)"
),
SM
(
r
"\s*Total number of local-orbitals\s*:\s*(?P<x_elk_lo>[-0-9.]+)"
),
SM
(
r
"\s*Smearing width\s*:\s*(?P<x_elk_smearing_width__hartree>[-0-9.]+)"
),
SM
(
startReStr
=
r
"\s*Exchange-correlation functional\s*:\s*(?P<x_elk_xc_functional>[-0-9.]+)"
,
sections
=
[
'x_elk_section_xc'
])
]),
SM
(
name
=
"single configuration iteration"
,
startReStr
=
r
"\|\s*Self-consistent loop started\s*\|"
,
...
...
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