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nomad-lab
parser-gpaw
Commits
cf3d6a83
Commit
cf3d6a83
authored
Jun 13, 2016
by
Mikkel Strange
Browse files
small update
parent
a3c657e0
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
cf3d6a83
...
...
@@ -56,7 +56,8 @@ def parse(filename):
p
.
addValue
(
'basis_set_cell_dependent_name'
,
'GR_%.1f'
%
(
c
(
h
,
'bohr'
)
*
1.0E15
))
# in fm
elif
r
.
Mode
==
'lcao'
:
pass
with
o
(
p
,
'section_basis_set_atom_centered'
):
p
.
addValue
(
'basis_set_atom_centered_short_name'
,
r
.
BasisSet
)
with
o
(
p
,
'section_system'
):
p
.
addArrayValues
(
'simulation_cell'
,
c
(
r
.
UnitCell
,
'bohr'
))
symbols
=
np
.
array
([
chemical_symbols
[
z
]
for
z
in
r
.
AtomicNumbers
])
...
...
@@ -68,16 +69,21 @@ def parse(filename):
p
.
addRealValue
(
'energy_total'
,
c
(
r
.
Epot
,
'hartree'
))
p
.
addRealValue
(
'energy_XC'
,
c
(
r
.
Exc
,
'hartree'
))
p
.
addRealValue
(
'electronic_kinetic_energy'
,
c
(
r
.
Ekin
,
'hartree'
))
p
.
addRealValue
(
'energy_correction_entropy'
,
c
(
r
.
S
,
'hartree'
))
if
'CartesianForces'
in
r
:
p
.
addArrayValues
(
'atom_forces_free'
,
c
(
r
.
CartesianForces
,
'bohr/hartree'
))
with
o
(
p
,
'section_method'
):
p
.
addValue
(
'electronic_structure_method'
,
'DFT'
)
p
.
addValue
(
'XC_functional'
,
r
.
XCFunctional
)
p
.
addValue
(
'scf_threshold_energy_change'
,
c
(
r
.
EnergyError
,
'hartree'
))
if
'FermiWidth'
in
r
:
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealValue
(
'smearing_width'
,
c
(
r
.
FermiWidth
,
'hartree'
))
with
o
(
p
,
'section_eigenvalues'
):
p
.
addValue
(
'eigenvalues_kind'
,
'normal'
)
p
.
addArrayValues
(
'eigenvalues_values'
,
c
(
r
.
Eigenvalues
,
'hartree'
))
p
.
addArrayValues
(
'eigenvalues_occupation'
,
r
.
OccupationNumbers
)
...
...
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