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nomad-lab
parser-gpaw
Commits
2135e586
Commit
2135e586
authored
Jun 20, 2016
by
Mikkel Strange
Browse files
added a few meta infos missing
parent
811ab401
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
2135e586
...
...
@@ -42,7 +42,9 @@ def parse(filename):
with
o
(
p
,
'section_run'
):
p
.
addValue
(
'program_name'
,
'GPAW'
)
p
.
addValue
(
'program_version'
,
'1.0.0'
)
if
r
.
Mode
==
'pw'
:
p
.
addValue
(
'program_basis_set_type'
,
'plane waves'
)
with
o
(
p
,
'section_basis_set_cell_dependent'
):
p
.
addValue
(
'basis_set_cell_dependent_name'
,
'PW_%.1f_Ry'
%
(
r
.
PlaneWaveCutoff
*
2.0
))
# in Ry
...
...
@@ -57,6 +59,7 @@ def parse(filename):
p
.
addValue
(
'basis_set_cell_dependent_name'
,
'GR_%.1f'
%
(
c
(
h
,
'bohr'
)
*
1.0E15
))
# in fm
elif
r
.
Mode
==
'lcao'
:
p
.
addValue
(
'program_basis_set_type'
,
'numeric AOs'
)
with
o
(
p
,
'section_basis_set_atom_centered'
):
p
.
addValue
(
'basis_set_atom_centered_short_name'
,
r
.
BasisSet
)
with
o
(
p
,
'section_system'
):
...
...
@@ -66,6 +69,10 @@ def parse(filename):
p
.
addArrayValues
(
'atom_positions'
,
c
(
r
.
CartesianPositions
,
'bohr'
))
p
.
addArrayValues
(
'configuration_periodic_dimensions'
,
np
.
array
(
r
.
BoundaryConditions
,
bool
))
with
o
(
p
,
'section_sampling_method'
):
p
.
addValue
(
'ensemble_type'
,
'NVE'
)
with
o
(
p
,
'section_frame_sequence'
):
pass
with
o
(
p
,
'section_single_configuration_calculation'
):
p
.
addRealValue
(
'energy_total'
,
c
(
r
.
Epot
,
'hartree'
))
p
.
addRealValue
(
'energy_XC'
,
c
(
r
.
Exc
,
'hartree'
))
...
...
@@ -83,7 +90,6 @@ def parse(filename):
with
o
(
p
,
'section_method'
):
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p
.
addValue
(
'electronic_structure_method'
,
'DFT'
)
p
.
addValue
(
'XC_functional'
,
get_libxc_name
(
r
.
XCFunctional
))
p
.
addValue
(
'scf_threshold_energy_change'
,
c
(
r
.
EnergyError
,
'hartree'
))
if
r
.
FixMagneticMoment
:
...
...
@@ -93,6 +99,10 @@ def parse(filename):
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealValue
(
'smearing_width'
,
c
(
r
.
FermiWidth
,
'hartree'
))
with
o
(
p
,
'section_XC_functionals'
):
p
.
addValue
(
'XC_functional_name'
,
get_libxc_name
(
r
.
XCFunctional
))
with
o
(
p
,
'section_eigenvalues'
):
p
.
addValue
(
'eigenvalues_kind'
,
'normal'
)
p
.
addArrayValues
(
'eigenvalues_values'
,
...
...
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