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nomad-lab
parser-gpaw
Commits
49615307
Commit
49615307
authored
Mar 19, 2020
by
Markus Scheidgen
Browse files
Added metainfo python code.
parent
f5be159e
Changes
2
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gpawparser/metainfo/__init__.py
0 → 100644
View file @
49615307
import
sys
from
nomad.metainfo
import
Environment
from
nomad.metainfo.legacy
import
LegacyMetainfoEnvironment
import
gpawparser.metainfo.gpaw
import
nomad.datamodel.metainfo.common
import
nomad.datamodel.metainfo.public
import
nomad.datamodel.metainfo.general
m_env
=
LegacyMetainfoEnvironment
()
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'gpawparser.metainfo.gpaw'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.common'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.public'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.general'
].
m_package
)
# type: ignore
gpawparser/metainfo/gpaw.py
0 → 100644
View file @
49615307
import
numpy
as
np
# pylint: disable=unused-import
import
typing
# pylint: disable=unused-import
from
nomad.metainfo
import
(
# pylint: disable=unused-import
MSection
,
MCategory
,
Category
,
Package
,
Quantity
,
Section
,
SubSection
,
SectionProxy
,
Reference
)
from
nomad.metainfo.legacy
import
LegacyDefinition
from
nomad.datamodel.metainfo
import
public
m_package
=
Package
(
name
=
'gpaw_nomadmetainfo_json'
,
description
=
'None'
,
a_legacy
=
LegacyDefinition
(
name
=
'gpaw.nomadmetainfo.json'
))
class
x_gpaw_section_paw_method
(
MSection
):
'''
GPAW PAW specific information
'''
m_def
=
Section
(
validate
=
False
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_section_paw_method'
))
x_gpaw_number_of_packed_ap_elements
=
Quantity
(
type
=
int
,
shape
=
[],
description
=
'''
number of PAW projector matrix elements in packed format
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_number_of_packed_ap_elements'
))
x_gpaw_number_of_projectors
=
Quantity
(
type
=
int
,
shape
=
[],
description
=
'''
number of PAW projectors
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_number_of_projectors'
))
class
section_single_configuration_calculation
(
public
.
section_single_configuration_calculation
):
m_def
=
Section
(
validate
=
False
,
extends_base_section
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'section_single_configuration_calculation'
))
x_gpaw_atomic_density_matrices
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[
'number_of_spin_channels'
,
'x_gpaw_number_of_packed_ap_elements'
],
description
=
'''
atomic density matrices in the PAW formalism
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_atomic_density_matrices'
))
x_gpaw_fixed_spin_Sz
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Target value (fixed) of the z projection of the spin moment operator $S^z$ for the
converged calculation with the XC_method.
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_fixed_spin_Sz'
))
x_gpaw_magnetic_moments
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[
'number_of_atoms'
],
description
=
'''
Magnetic moments projected onto atoms. The sum gives the total magnetic moment
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_magnetic_moments'
))
x_gpaw_projections_imag
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[
'number_of_spin_channels'
,
'number_of_eigenvalues_kpoints'
,
'number_of_eigenvalues'
,
'x_gpaw_number_of_projectors'
],
description
=
'''
projections in the PAW formalism (imaginary part)
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_projections_imag'
))
x_gpaw_projections_real
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[
'number_of_spin_channels'
,
'number_of_eigenvalues_kpoints'
,
'number_of_eigenvalues'
,
'x_gpaw_number_of_projectors'
],
description
=
'''
projections in the PAW formalism (real part)
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_projections_real'
))
x_gpaw_spin_Sz
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Value of the z projection of the spin moment operator $S^z$ for the converged
calculation with the XC_method.
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_spin_Sz'
))
class
section_method
(
public
.
section_method
):
m_def
=
Section
(
validate
=
False
,
extends_base_section
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'section_method'
))
x_gpaw_density_convergence_criterion
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Density convergence criteria for break the SCF cycle
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_density_convergence_criterion'
))
x_gpaw_fix_density
=
Quantity
(
type
=
bool
,
shape
=
[],
description
=
'''
Was it a calculation with a fixed density?
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_fix_density'
))
x_gpaw_fix_magnetic_moment
=
Quantity
(
type
=
bool
,
shape
=
[],
description
=
'''
Was the magnetic moment fixed? If yes the x_gpaw_fixed_sZ is set
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_fix_magnetic_moment'
))
x_gpaw_maximum_angular_momentum
=
Quantity
(
type
=
np
.
dtype
(
np
.
int32
),
shape
=
[],
description
=
'''
Maxium angular momentum (L) for projectors
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_maximum_angular_momentum'
))
x_gpaw_mix_beta
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Damping parameter in the density mixer
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_mix_beta'
))
x_gpaw_mix_class
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
The density mixer class name (Mixer, MixerSum, MixerDiff)
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_mix_class'
))
x_gpaw_mix_old
=
Quantity
(
type
=
np
.
dtype
(
np
.
int32
),
shape
=
[],
description
=
'''
Number of old densities in the density mixer
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_mix_old'
))
x_gpaw_mix_weight
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Mixing weight in density mixer
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_mix_weight'
))
x_gpaw_symmetry_time_reversal_switch
=
Quantity
(
type
=
bool
,
shape
=
[],
description
=
'''
Was time reserval symmetry used
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_symmetry_time_reversal_switch'
))
x_gpaw_xc_functional
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
The XC functional name used in gpaw as input
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_xc_functional'
))
x_gpaw_section_paw_method
=
SubSection
(
sub_section
=
SectionProxy
(
'x_gpaw_section_paw_method'
),
repeats
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'x_gpaw_section_paw_method'
))
m_package
.
__init_metainfo__
()
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