diff --git a/nomad/datamodel/metainfo/public.py b/nomad/datamodel/metainfo/public.py
index cc22bfc99e7c8e61e4ac3bc90d26c0cbe1f1ac8e..8e40dc118eb7e2a9019f1442166df7eaa1b4bf57 100644
--- a/nomad/datamodel/metainfo/public.py
+++ b/nomad/datamodel/metainfo/public.py
@@ -2,7 +2,7 @@ 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
+ Reference, MEnum
)
from nomad.metainfo.legacy import LegacyDefinition
@@ -2025,109 +2025,109 @@ class section_gaussian_basis_group(MSection):
a_legacy=LegacyDefinition(name='number_of_gaussian_basis_group_exponents'))
-class section_k_band_normalized(MSection):
- '''
- This section stores information on a normalized $k$-band (electronic band structure)
- evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in
- section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for
- energy_total evaluations, can be found in the section_eigenvalues section.
- '''
-
- m_def = Section(validate=False, a_legacy=LegacyDefinition(name='section_k_band_normalized'))
-
- k_band_path_normalized_is_standard = Quantity(
- type=bool,
- shape=[],
- description='''
- If the normalized path is along the default path defined in W. Setyawan and S.
- Curtarolo, [Comput. Mater. Sci. **49**, 299-312
- (2010)](http://dx.doi.org/10.1016/j.commatsci.2010.05.010).
- ''',
- a_legacy=LegacyDefinition(name='k_band_path_normalized_is_standard'))
-
- section_k_band_segment_normalized = SubSection(
- sub_section=SectionProxy('section_k_band_segment_normalized'),
- repeats=True,
- a_legacy=LegacyDefinition(name='section_k_band_segment_normalized'))
-
-
-class section_k_band_segment_normalized(MSection):
- '''
- Section collecting the information on a normalized $k$-band segment. This section
- stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.
-
- Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are
- defined in section_eigenvalues and the band structures are represented as third-order
- tensors: one dimension for the spin channels, one for the sequence of $k$ points for
- the segment (given in number_of_k_points_per_segment), and one for the sequence of
- eigenvalues at a given $k$ point. The values of the $k$ points in each segment are
- stored in band_k_points. The energies and occupation for each eigenstate, at each $k$
- point, segment, and spin channel are stored in band_energies and band_occupations,
- respectively. The labels for the segment are specified in band_segm_labels.
- '''
-
- m_def = Section(validate=False, a_legacy=LegacyDefinition(name='section_k_band_segment_normalized'))
-
- band_energies_normalized = Quantity(
- type=np.dtype(np.float64),
- shape=['number_of_spin_channels', 'number_of_normalized_k_points_per_segment', 'number_of_normalized_band_segment_eigenvalues'],
- unit='joule',
- description='''
- $k$-dependent energies of the electronic band segment (electronic band structure)
- with respect to the top of the valence band. This is a third-order tensor, with
- one dimension used for the spin channels, one for the $k$ points for each segment,
- and one for the eigenvalue sequence.
- ''',
- a_legacy=LegacyDefinition(name='band_energies_normalized'))
-
- band_k_points_normalized = Quantity(
- type=np.dtype(np.float64),
- shape=['number_of_normalized_k_points_per_segment', 3],
- description='''
- Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice
- vectors) for which the normalized electronic energies are given.
- ''',
- a_legacy=LegacyDefinition(name='band_k_points_normalized'))
-
- band_occupations_normalized = Quantity(
- type=np.dtype(np.float64),
- shape=['number_of_spin_channels', 'number_of_normalized_k_points_per_segment', 'number_of_normalized_band_segment_eigenvalues'],
- description='''
- Occupation of the $k$-points along the normalized electronic band. The size of the
- dimensions of this third-order tensor are the same as for the tensor in
- band_energies.
- ''',
- a_legacy=LegacyDefinition(name='band_occupations_normalized'))
-
- band_segm_labels_normalized = Quantity(
- type=str,
- shape=[2],
- description='''
- Start and end labels of the points in the segment (one-dimensional pathways)
- sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. The
- coordinates (fractional, in the reciprocal space) of the start and end points for
- each segment are given in band_segm_start_end_normalized
- ''',
- a_legacy=LegacyDefinition(name='band_segm_labels_normalized'))
-
- band_segm_start_end_normalized = Quantity(
- type=np.dtype(np.float64),
- shape=[2, 3],
- description='''
- Fractional coordinates of the start and end point (in the basis of the reciprocal
- lattice vectors) of the segment sampled in the $k$ space. The conventional symbols
- (e.g., Gamma, K, L) of the same points are given in band_segm_labels
- ''',
- a_legacy=LegacyDefinition(name='band_segm_start_end_normalized'))
-
- number_of_normalized_k_points_per_segment = Quantity(
- type=int,
- shape=[],
- description='''
- Gives the number of $k$ points in the segment of the normalized band structure
- (see section_k_band_segment_normalized).
- ''',
- a_legacy=LegacyDefinition(name='number_of_normalized_k_points_per_segment'))
+# class section_k_band_normalized(MSection):
+ # '''
+ # This section stores information on a normalized $k$-band (electronic band structure)
+ # evaluation along one-dimensional pathways in the $k$ (reciprocal) space given in
+ # section_k_band_segment. Eigenvalues calculated at the actual $k$-mesh used for
+ # energy_total evaluations, can be found in the section_eigenvalues section.
+ # '''
+
+ # m_def = Section(validate=False, a_legacy=LegacyDefinition(name='section_k_band_normalized'))
+
+ # k_band_path_normalized_is_standard = Quantity(
+ # type=bool,
+ # shape=[],
+ # description='''
+ # If the normalized path is along the default path defined in W. Setyawan and S.
+ # Curtarolo, [Comput. Mater. Sci. **49**, 299-312
+ # (2010)](http://dx.doi.org/10.1016/j.commatsci.2010.05.010).
+ # ''',
+ # a_legacy=LegacyDefinition(name='k_band_path_normalized_is_standard'))
+
+ # section_k_band_segment_normalized = SubSection(
+ # sub_section=SectionProxy('section_k_band_segment_normalized'),
+ # repeats=True,
+ # a_legacy=LegacyDefinition(name='section_k_band_segment_normalized'))
+
+
+# class section_k_band_segment_normalized(MSection):
+ # '''
+ # Section collecting the information on a normalized $k$-band segment. This section
+ # stores band structures along a one-dimensional pathway in the $k$ (reciprocal) space.
+
+ # Eigenvalues calculated at the actual $k$-mesh used for energy_total evaluations are
+ # defined in section_eigenvalues and the band structures are represented as third-order
+ # tensors: one dimension for the spin channels, one for the sequence of $k$ points for
+ # the segment (given in number_of_k_points_per_segment), and one for the sequence of
+ # eigenvalues at a given $k$ point. The values of the $k$ points in each segment are
+ # stored in band_k_points. The energies and occupation for each eigenstate, at each $k$
+ # point, segment, and spin channel are stored in band_energies and band_occupations,
+ # respectively. The labels for the segment are specified in band_segm_labels.
+ # '''
+
+ # m_def = Section(validate=False, a_legacy=LegacyDefinition(name='section_k_band_segment_normalized'))
+
+ # band_energies_normalized = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=['number_of_spin_channels', 'number_of_normalized_k_points_per_segment', 'number_of_normalized_band_segment_eigenvalues'],
+ # unit='joule',
+ # description='''
+ # $k$-dependent energies of the electronic band segment (electronic band structure)
+ # with respect to the top of the valence band. This is a third-order tensor, with
+ # one dimension used for the spin channels, one for the $k$ points for each segment,
+ # and one for the eigenvalue sequence.
+ # ''',
+ # a_legacy=LegacyDefinition(name='band_energies_normalized'))
+
+ # band_k_points_normalized = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=['number_of_normalized_k_points_per_segment', 3],
+ # description='''
+ # Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice
+ # vectors) for which the normalized electronic energies are given.
+ # ''',
+ # a_legacy=LegacyDefinition(name='band_k_points_normalized'))
+
+ # band_occupations_normalized = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=['number_of_spin_channels', 'number_of_normalized_k_points_per_segment', 'number_of_normalized_band_segment_eigenvalues'],
+ # description='''
+ # Occupation of the $k$-points along the normalized electronic band. The size of the
+ # dimensions of this third-order tensor are the same as for the tensor in
+ # band_energies.
+ # ''',
+ # a_legacy=LegacyDefinition(name='band_occupations_normalized'))
+
+ # band_segm_labels_normalized = Quantity(
+ # type=str,
+ # shape=[2],
+ # description='''
+ # Start and end labels of the points in the segment (one-dimensional pathways)
+ # sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. The
+ # coordinates (fractional, in the reciprocal space) of the start and end points for
+ # each segment are given in band_segm_start_end_normalized
+ # ''',
+ # a_legacy=LegacyDefinition(name='band_segm_labels_normalized'))
+
+ # band_segm_start_end_normalized = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=[2, 3],
+ # description='''
+ # Fractional coordinates of the start and end point (in the basis of the reciprocal
+ # lattice vectors) of the segment sampled in the $k$ space. The conventional symbols
+ # (e.g., Gamma, K, L) of the same points are given in band_segm_labels
+ # ''',
+ # a_legacy=LegacyDefinition(name='band_segm_start_end_normalized'))
+
+ # number_of_normalized_k_points_per_segment = Quantity(
+ # type=int,
+ # shape=[],
+ # description='''
+ # Gives the number of $k$ points in the segment of the normalized band structure
+ # (see section_k_band_segment_normalized).
+ # ''',
+ # a_legacy=LegacyDefinition(name='number_of_normalized_k_points_per_segment'))
class section_k_band_segment(MSection):
@@ -2211,6 +2211,56 @@ class section_k_band_segment(MSection):
a_legacy=LegacyDefinition(name='number_of_k_points_per_segment'))
+class section_band_gap(MSection):
+ '''
+ This section stores information for a band gap within a band structure.
+ '''
+ m_def = Section(validate=False)
+ value = Quantity(
+ type=float,
+ unit="joule",
+ description="""
+ Band gap energy.
+ """
+ )
+ type = Quantity(
+ type=MEnum("direct", "indirect"),
+ description="""
+ Type of band gap.
+ """
+ )
+ conduction_band_min_energy = Quantity(
+ type=float,
+ unit="joule",
+ description="""
+ Conduction band minimum energy.
+ """
+ )
+ valence_band_max_energy = Quantity(
+ type=float,
+ unit="joule",
+ description="""
+ Valence band maximum energy.
+ """
+ )
+ conduction_band_min_k_point = Quantity(
+ type=np.dtype(np.float64),
+ shape=[3],
+ unit="1 / meter",
+ description="""
+ Coordinate of the conduction band minimum in k-space.
+ """
+ )
+ valence_band_max_k_point = Quantity(
+ type=np.dtype(np.float64),
+ shape=[3],
+ unit="1 / meter",
+ description="""
+ Coordinate of the valence band minimum in k-space.
+ """
+ )
+
+
class section_k_band(MSection):
'''
This section stores information on a $k$-band (electronic or vibrational band
@@ -2229,6 +2279,54 @@ class section_k_band(MSection):
''',
a_legacy=LegacyDefinition(name='band_structure_kind'))
+ fermi_level = Quantity(
+ type=float,
+ unit="joule",
+ description="""
+ Fermi level reported for the band structure.
+ """
+ )
+
+ reciprocal_cell = Quantity(
+ type=np.dtype(np.float64),
+ shape=[3, 3],
+ unit="1 / meter",
+ description="""
+ The reciprocal cell within which the band structure is calculated.
+ """
+ )
+
+ brillouin_zone = Quantity(
+ type=str,
+ description="""
+ The Brillouin zone that corresponds to the reciprocal cell used in the
+ band calculation. The Brillouin Zone is defined as a list of vertices
+ and facets that are encoded with JSON. The vertices are 3D points in
+ the reciprocal space, and facets are determined by a chain of vertice
+ indices, with a right-hand ordering determining the surface normal
+ direction.
+ {
+ "vertices": [[3, 2, 1], ...]
+ "faces": [[0, 1, 2, 3], ...]
+ }
+ """
+ )
+
+ band_gap = SubSection(sub_section=section_band_gap.m_def, repeats=False)
+
+ band_gap_spin_up = SubSection(sub_section=section_band_gap.m_def, repeats=False)
+
+ band_gap_spin_down = SubSection(sub_section=section_band_gap.m_def, repeats=False)
+
+ is_standard_path = Quantity(
+ type=bool,
+ description="""
+ Boolean indicating whether the path follows the standard path for this
+ cell. The AFLOW standard by Setyawan and Curtarolo is used
+ (https://doi.org/10.1016/j.commatsci.2010.05.010).
+ """
+ )
+
section_k_band_segment = SubSection(
sub_section=SectionProxy('section_k_band_segment'),
repeats=True,
@@ -4330,10 +4428,10 @@ class section_single_configuration_calculation(MSection):
repeats=True,
a_legacy=LegacyDefinition(name='section_energy_van_der_Waals'))
- section_k_band_normalized = SubSection(
- sub_section=SectionProxy('section_k_band_normalized'),
- repeats=True,
- a_legacy=LegacyDefinition(name='section_k_band_normalized'))
+ # section_k_band_normalized = SubSection(
+ # sub_section=SectionProxy('section_k_band_normalized'),
+ # repeats=True,
+ # a_legacy=LegacyDefinition(name='section_k_band_normalized'))
section_k_band = SubSection(
sub_section=SectionProxy('section_k_band'),
diff --git a/nomad/metainfo/encyclopedia.py b/nomad/metainfo/encyclopedia.py
index 1d160896bc950200ad5a02bf8f0aef1451733357..b435c27d7d4ab4073fd1e982288c5351e0fa01a8 100644
--- a/nomad/metainfo/encyclopedia.py
+++ b/nomad/metainfo/encyclopedia.py
@@ -1,6 +1,6 @@
import numpy as np
from elasticsearch_dsl import InnerDoc
-from nomad.metainfo import MSection, Section, SubSection, Quantity, MEnum, units
+from nomad.metainfo import MSection, Section, SectionProxy, SubSection, Quantity, Reference, MEnum, units
class WyckoffVariables(MSection):
@@ -408,230 +408,258 @@ class Calculation(MSection):
)
-class BandGap(MSection):
- m_def = Section(
- a_flask=dict(skip_none=True),
- a_elastic=dict(type=InnerDoc),
- description="""
- Stores information related to a band gap that has bee identified within
- the band structure.
- """
- )
- value = Quantity(
- type=float,
- unit=units.J,
- description="""
- Band gap energy.
- """
- )
- type = Quantity(
- type=MEnum("direct", "indirect"),
- description="""
- Type of band gap.
- """
- )
- conduction_band_min_energy = Quantity(
- type=float,
- unit=units.J,
- description="""
- Conduction band minimum energy.
- """
- )
- valence_band_max_energy = Quantity(
- type=float,
- unit=units.J,
- description="""
- Valence band maximum energy.
- """
- )
- conduction_band_min_k_point = Quantity(
- type=np.dtype(np.float64),
- shape=[3],
- unit=units.m**(-1),
- description="""
- Coordinate of the conduction band minimum in k-space.
- """
- )
- valence_band_max_k_point = Quantity(
- type=np.dtype(np.float64),
- shape=[3],
- unit=units.m**(-1),
- description="""
- Coordinate of the valence band minimum in k-space.
- """
- )
+# class BandGap(MSection):
+ # m_def = Section(
+ # a_flask=dict(skip_none=True),
+ # a_elastic=dict(type=InnerDoc),
+ # description="""
+ # Stores information related to a band gap that has bee identified within
+ # the band structure.
+ # """
+ # )
+ # value = Quantity(
+ # type=float,
+ # unit=units.J,
+ # description="""
+ # Band gap energy.
+ # """
+ # )
+ # type = Quantity(
+ # type=MEnum("direct", "indirect"),
+ # description="""
+ # Type of band gap.
+ # """
+ # )
+ # conduction_band_min_energy = Quantity(
+ # type=float,
+ # unit=units.J,
+ # description="""
+ # Conduction band minimum energy.
+ # """
+ # )
+ # valence_band_max_energy = Quantity(
+ # type=float,
+ # unit=units.J,
+ # description="""
+ # Valence band maximum energy.
+ # """
+ # )
+ # conduction_band_min_k_point = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=[3],
+ # unit=units.m**(-1),
+ # description="""
+ # Coordinate of the conduction band minimum in k-space.
+ # """
+ # )
+ # valence_band_max_k_point = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=[3],
+ # unit=units.m**(-1),
+ # description="""
+ # Coordinate of the valence band minimum in k-space.
+ # """
+ # )
+
+
+# class BandSegment(MSection):
+ # m_def = Section(
+ # a_flask=dict(skip_none=True),
+ # a_elastic=dict(type=InnerDoc),
+ # description="""
+ # Represents a continuous path segment starting from a specific k-point
+ # and ending in another.
+ # """
+ # )
+ # energies = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=["1..2", "1..*", "1..*"],
+ # unit=units.m**(-1),
+ # description="""
+ # The energies of the bands as a 3D array with size [n_spin_channels,
+ # n_bands, n_k_points]. By default the spin down channel is given first
+ # and the spin up channel is second.
+ # """
+ # )
+ # k_points = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=["1..*", 3],
+ # unit=units.m**(-1),
+ # description="""
+ # Path of the band structure in reciprocal space.
+ # """
+ # )
+ # labels = Quantity(
+ # type=np.dtype('str'),
+ # shape=[1],
+ # description="""
+ # The start end end labels for the k points in this segment.
+ # """
+ # )
+
+
+# class ElectronicBandStructure(MSection):
+ # m_def = Section(
+ # a_flask=dict(skip_none=True),
+ # a_elastic=dict(type=InnerDoc),
+ # description="""
+ # Stores information related to an electronic band structure.
+ # """
+ # )
+ # scc_index = Quantity(
+ # type=int,
+ # description="""
+ # Index of the single configuration calculation that contains the band
+ # structure.
+ # """
+ # )
+ # fermi_level = Quantity(
+ # type=float,
+ # unit=units.J,
+ # description="""
+ # Fermi level reported for the band structure.
+ # """
+ # )
+ # reciprocal_cell = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=[3, 3],
+ # unit=units.m**(-1),
+ # description="""
+ # The reciprocal cell within which the band structure is calculated.
+ # """
+ # )
+ # brillouin_zone = Quantity(
+ # type=str,
+ # description="""
+ # The Brillouin zone that corresponds to the reciprocal cell used in the
+ # band calculation. The Brillouin Zone is defined as a list of vertices
+ # and facets that are encoded with JSON. The vertices are 3D points in
+ # the reciprocal space, and facets are determined by a chain of vertice
+ # indices, with a right-hand ordering determining the surface normal
+ # direction.
+ # {
+ # "vertices": [[3, 2, 1], ...]
+ # "faces": [[0, 1, 2, 3], ...]
+ # }
+ # """
+ # )
+ # band_gap = SubSection(sub_section=BandGap.m_def, repeats=False)
+ # band_gap_spin_up = SubSection(sub_section=BandGap.m_def, repeats=False)
+ # band_gap_spin_down = SubSection(sub_section=BandGap.m_def, repeats=False)
+ # segments = SubSection(sub_section=BandSegment.m_def, repeats=True)
+
+ # is_standard_path = Quantity(
+ # type=bool,
+ # description="""
+ # Boolean indicating whether the path follows the standard path for this
+ # cell. The AFLOW standard by Setyawan and Curtarolo is used
+ # (https://doi.org/10.1016/j.commatsci.2010.05.010).
+ # """
+ # )
+
+
+# class ElectronicDOS(MSection):
+ # m_def = Section(
+ # a_flask=dict(skip_none=True),
+ # a_elastic=dict(type=InnerDoc),
+ # description="""
+ # Stores the electronic density of states (DOS).
+ # """
+ # )
+ # scc_index = Quantity(
+ # type=int,
+ # description="""
+ # Index of the single configuration calculation that contains the density
+ # of states.
+ # """
+ # )
+ # fermi_level = Quantity(
+ # type=np.dtype(np.float64),
+ # unit=units.J,
+ # description="""
+ # Fermi level reported for the density of states.
+ # """
+ # )
+ # energies = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=["1..*"],
+ # unit=units.J,
+ # description="""
+ # Array containing the set of discrete energy values with respect to the
+ # top of the valence band for the density of states (DOS).
+ # """
+ # )
+ # values = Quantity(
+ # type=np.dtype(np.float64),
+ # shape=["1..2", "1..*"],
+ # unit=units.J**(-1),
+ # description="""
+ # Values (number of states for a given energy, the set of discrete energy
+ # values is given in dos_energies) of density of states. The values are
+ # given as states/energy.
+ # """
+ # )
-class BandSegment(MSection):
- m_def = Section(
- a_flask=dict(skip_none=True),
- a_elastic=dict(type=InnerDoc),
- description="""
- Represents a continuous path segment starting from a specific k-point
- and ending in another.
- """
- )
- energies = Quantity(
- type=np.dtype(np.float64),
- shape=["1..2", "1..*", "1..*"],
- unit=units.m**(-1),
- description="""
- The energies of the bands as a 3D array with size [n_spin_channels,
- n_bands, n_k_points]. By default the spin down channel is given first
- and the spin up channel is second.
- """
- )
- k_points = Quantity(
- type=np.dtype(np.float64),
- shape=["1..*", 3],
- unit=units.m**(-1),
- description="""
- Path of the band structure in reciprocal space.
- """
- )
- labels = Quantity(
- type=np.dtype('str'),
- shape=[1],
- description="""
- The start end end labels for the k points in this segment.
- """
- )
-
-
-class ElectronicBandStructure(MSection):
+class Properties(MSection):
m_def = Section(
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
- Stores information related to an electronic band structure.
+ Contains a summary of the physical properties that have been calculated
+ in this entry.
"""
)
- scc_index = Quantity(
- type=int,
- description="""
- Index of the single configuration calculation that contains the band
- structure.
- """
- )
- fermi_level = Quantity(
+ atomic_density = Quantity(
type=float,
- unit=units.J,
- description="""
- Fermi level reported for the band structure.
- """
- )
- reciprocal_cell = Quantity(
- type=np.dtype(np.float64),
- shape=[3, 3],
- unit=units.m**(-1),
- description="""
- The reciprocal cell within which the band structure is calculated.
- """
- )
- brillouin_zone = Quantity(
- type=str,
- description="""
- The Brillouin zone that corresponds to the reciprocal cell used in the
- band calculation. The Brillouin Zone is defined as a list of vertices
- and facets that are encoded with JSON. The vertices are 3D points in
- the reciprocal space, and facets are determined by a chain of vertice
- indices, with a right-hand ordering determining the surface normal
- direction.
- {
- "vertices": [[3, 2, 1], ...]
- "faces": [[0, 1, 2, 3], ...]
- }
- """
- )
- band_gap = SubSection(sub_section=BandGap.m_def, repeats=False)
- band_gap_spin_up = SubSection(sub_section=BandGap.m_def, repeats=False)
- band_gap_spin_down = SubSection(sub_section=BandGap.m_def, repeats=False)
- segments = SubSection(sub_section=BandSegment.m_def, repeats=True)
-
- is_standard_path = Quantity(
- type=bool,
- description="""
- Boolean indicating whether the path follows the standard path for this
- cell. The AFLOW standard by Setyawan and Curtarolo is used
- (https://doi.org/10.1016/j.commatsci.2010.05.010).
- """
- )
-
-
-class ElectronicDOS(MSection):
- m_def = Section(
- a_flask=dict(skip_none=True),
- a_elastic=dict(type=InnerDoc),
- description="""
- Stores the electronic density of states (DOS).
- """
- )
- scc_index = Quantity(
- type=int,
+ unit=units.m**(-3),
description="""
- Index of the single configuration calculation that contains the density
- of states.
+ Atomic density of the material (atoms/volume)."
"""
)
- fermi_level = Quantity(
- type=np.dtype(np.float64),
- unit=units.J,
+ mass_density = Quantity(
+ type=float,
+ unit=units.kg / units.m**3,
description="""
- Fermi level reported for the density of states.
+ Mass density of the material.
"""
)
energies = Quantity(
- type=np.dtype(np.float64),
- shape=["1..*"],
- unit=units.J,
- description="""
- Array containing the set of discrete energy values with respect to the
- top of the valence band for the density of states (DOS).
- """
- )
- values = Quantity(
- type=np.dtype(np.float64),
- shape=["1..2", "1..*"],
- unit=units.J**(-1),
+ type=str,
description="""
- Values (number of states for a given energy, the set of discrete energy
- values is given in dos_energies) of density of states. The values are
- given as states/energy.
+ Code dependent energy values, corrected to be per formula unit.
"""
)
-
-
-class Properties(MSection):
- m_def = Section(
- a_flask=dict(skip_none=True),
- a_elastic=dict(type=InnerDoc),
+ # electronic_band_structure = SubSection(sub_section=ElectronicBandStructure.m_def, repeats=False)
+ # electronic_dos = SubSection(sub_section=ElectronicDOS.m_def, repeats=False)
+ electronic_band_structure = Quantity(
+ type=Reference(SectionProxy('section_k_band')),
+ shape=[],
description="""
- Contains derived physical properties that are specific to the NOMAD
- Encyclopedia.
+ Reference to an electronic band structure.
"""
)
- atomic_density = Quantity(
- type=float,
- unit=units.m**(-3),
+ electronic_dos = Quantity(
+ type=Reference(SectionProxy('section_dos')),
+ shape=[],
description="""
- Atomic density of the material (atoms/volume)."
+ Reference to an electronic density of states.
"""
)
- mass_density = Quantity(
- type=float,
- unit=units.kg / units.m**3,
+ phonon_band_structure = Quantity(
+ type=Reference(SectionProxy('section_k_band')),
+ shape=[],
description="""
- Mass density of the material.
+ Reference to a phonon band structure.
"""
)
- energies = Quantity(
- type=str,
+ phonon_dos = Quantity(
+ type=Reference(SectionProxy('section_dos')),
+ shape=[],
description="""
- Code dependent energy values, corrected to be per formula unit.
+ Reference to a phonon density of states.
"""
)
- electronic_band_structure = SubSection(sub_section=ElectronicBandStructure.m_def, repeats=False)
- electronic_dos = SubSection(sub_section=ElectronicDOS.m_def, repeats=False)
class section_encyclopedia(MSection):