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nomad-lab
parser-gpaw
Commits
3a9bdd8f
Commit
3a9bdd8f
authored
Sep 22, 2016
by
Mikkel Strange
Browse files
x_gpaw stuff
parent
c062bdd1
Changes
2
Hide whitespace changes
Inline
Side-by-side
parser/parser-gpaw/default_parameters.py
View file @
3a9bdd8f
"""
used with parser2.py, the new file format (aff)
"""
import
numpy
as
np
parameters
=
{
...
...
parser/parser-gpaw/parser.py
View file @
3a9bdd8f
...
...
@@ -68,8 +68,11 @@ def parse(filename):
symbols
=
np
.
array
([
chemical_symbols
[
z
]
for
z
in
r
.
AtomicNumbers
])
p
.
addArrayValues
(
'atom_labels'
,
symbols
)
p
.
addArrayValues
(
'atom_positions'
,
c
(
r
.
CartesianPositions
,
'bohr'
))
p
.
addArrayValues
(
'configuration_periodic_dimensions'
,
np
.
array
(
r
.
BoundaryConditions
,
bool
))
if
r
.
Mode
==
'pw'
:
pbc
=
np
.
array
((
1
,
1
,
1
),
bool
)
else
:
pbc
=
np
.
array
(
r
.
BoundaryConditions
,
bool
)
p
.
addArrayValues
(
'configuration_periodic_dimensions'
,
pbc
)
with
o
(
p
,
'section_sampling_method'
):
p
.
addValue
(
'ensemble_type'
,
'NVE'
)
with
o
(
p
,
'section_frame_sequence'
):
...
...
@@ -79,13 +82,36 @@ def parse(filename):
p
.
addValue
(
'electronic_structure_method'
,
'DFT'
)
p
.
addValue
(
'scf_threshold_energy_change'
,
c
(
r
.
EnergyError
,
'hartree'
))
if
r
.
FixMagneticMoment
:
p
.
addValue
(
'x_gpaw_fixed_spin_Sz'
,
r
.
MagneticMoments
.
sum
()
/
2.
)
if
'FixMagneticMoment'
in
r
:
p
.
addValue
(
'x_gpaw_fix_magnetic_moment'
,
r
.
FixMagneticMoment
)
if
r
.
FixMagneticMoment
:
p
.
addValue
(
'x_gpaw_fixed_spin_Sz'
,
r
.
MagneticMoments
.
sum
()
/
2.
)
if
'FermiWidth'
in
r
:
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealValue
(
'smearing_width'
,
c
(
r
.
FermiWidth
,
'hartree'
))
if
'FixDensity'
in
r
:
p
.
addValue
(
'x_gpaw_fix_density'
,
r
.
FixDensity
)
if
'DensityConvergenceCriterion'
in
r
:
p
.
addRealValue
(
'x_gpaw_density_convergence_criterion'
,
r
.
DensityConvergenceCriterion
)
if
'MixClass'
in
r
:
p
.
addValue
(
'x_gpaw_mix_class'
,
r
.
MixClass
)
if
'MixBeta'
in
r
:
p
.
addValue
(
'x_gpaw_mix_beta'
,
r
.
MixBeta
)
if
'MixWeight'
in
r
:
p
.
addValue
(
'x_gpaw_mix_weight'
,
r
.
MixWeight
)
if
'MixOld'
in
r
:
p
.
addValue
(
'x_gpaw_mix_old'
,
r
.
MixOld
)
if
'MaximumAngularMomentum'
in
r
:
p
.
addValue
(
'x_gpaw_maximum_angular_momentum'
,
r
.
MaximumAngularMomentum
)
if
'SymmetryTimeReversalSwitch'
in
r
:
p
.
addValue
(
'x_gpaw_symmetry_time_reversal_switch'
,
r
.
SymmetryTimeReversalSwitch
)
p
.
addValue
(
'x_gpaw_xc_functional'
,
r
.
XCFunctional
)
xc_names
=
get_libxc_xc_names
(
r
.
XCFunctional
)
for
name
in
xc_names
.
values
():
if
name
is
not
None
:
...
...
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