Defined ElectronicEigenvalues.value_contributions

Defined KLineSegment(Variables)

src/nomad_simulations/properties/band_structure.py

@@ -21,7 +21,7 @@
 from typing import Optional, Tuple
 import pint
 
-from nomad.metainfo import Quantity, Section, Context
+from nomad.metainfo import Quantity, Section, Context, SubSection
 
 from nomad_simulations.physical_property import PhysicalProperty
 from nomad_simulations.properties import ElectronicBandGap
@@ -118,6 +118,20 @@ class ElectronicEigenvalues(BaseElectronicEigenvalues):
         """,
     )
 
+    value_contributions = SubSection(
+        sub_section=BaseElectronicEigenvalues.m_def,
+        repeats=True,
+        description="""
+        Contributions to the electronic eigenvalues. Example, in the case of a DFT+GW calculation, the GW eigenvalues
+        are stored under `value`, and each contribution is identified by `label`:
+            - `'KS'`: Kohn-Sham contribution. This is also stored in the DFT entry under `ElectronicEigenvalues.value`.
+            - `'KSxc'`: Diagonal matrix elements of the expectation value of the Kohn-Sahm exchange-correlation potential.
+            - `'SigX'`: Diagonal matrix elements of the exchange self-energy. This is also stored in the GW entry under `ElectronicSelfEnergy.value`.
+            - `'SigC'`: Diagonal matrix elements of the correlation self-energy. This is also stored in the GW entry under `ElectronicSelfEnergy.value`.
+            - `'Zk'`: Quasiparticle renormalization factors contribution. This is also stored in the GW entry under `QuasiparticleWeights.value`.
+        """,
+    )
+
     def __init__(
         self, m_def: Section = None, m_context: Context = None, **kwargs
     ) -> None:
@@ -312,13 +326,28 @@ def normalize(self, archive, logger) -> None:
             self.m_parent.fermi_surface.append(fermi_surface)
 
 
+class BandSegments(ElectronicEigenvalues):
+    """ """
+
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
+        super().__init__(m_def, m_context, **kwargs)
+        self.name = self.m_def.name
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+
+
 class ElectronicBandStructure(ElectronicEigenvalues):
     """
     Accessible energies by the charges (electrons and holes) in the reciprocal space.
     """
 
     iri = 'http://fairmat-nfdi.eu/taxonomy/ElectronicBandStructure'
 
+    band_segment = SubSection(type=BandSegments.m_def, repeats=True)
+
     def __init__(
         self, m_def: Section = None, m_context: Context = None, **kwargs
     ) -> None:

src/nomad_simulations/variables.py

@@ -21,9 +21,9 @@
 from structlog.stdlib import BoundLogger
 
 from nomad.datamodel.data import ArchiveSection
-from nomad.metainfo import Quantity, Section, Context
+from nomad.metainfo import Quantity, Section, Context, SubSection
 
-from nomad_simulations.numerical_settings import KMesh
+from nomad_simulations.numerical_settings import KMesh, LinePathSegment
 
 
 class Variables(ArchiveSection):
@@ -163,10 +163,11 @@ class KMesh(Variables):
     other k-space properties. The `grid_points` are obtained from a refernece to the `NumericalSettings` section, `KMesh(NumericalSettings)`.
     """
 
-    numerical_settings_ref = Quantity(
+    kmesh_settings_ref = Quantity(
         type=KMesh,
         description="""
-        Reference to the `KMesh(NumericalSettings)` section to extract `grid_points`.
+        Reference to the `KMesh(NumericalSettings)` section in the `ModelMethod` section. This reference is useful
+        to extract `grid_points` and, then, obtain the shape of `value` of the `PhysicalProperty`.
         """,
     )
 
@@ -186,24 +187,71 @@ def __init__(
 
     def extract_grid_points(self, logger: BoundLogger) -> Optional[list]:
         """
-        Extract the `grid_points` list from the `numerical_settings_ref` pointing to the `KMesh` section.
+        Extract the `grid_points` list from the `kmesh_settings_ref` pointing to the `KMesh` section.
 
         Args:
             logger (BoundLogger): The logger to log messages.
 
         Returns:
             (Optional[list]): The `grid_points` list.
         """
-        if self.numerical_settings_ref is not None:
-            if self.numerical_settings_ref.points is not None:
-                return self.numerical_settings_ref.points
-            points, _ = self.numerical_settings_ref.resolve_points_and_offset(logger)
+        if self.kmesh_settings_ref is not None:
+            if self.kmesh_settings_ref.points is not None:
+                return self.kmesh_settings_ref.points
+            points, _ = self.kmesh_settings_ref.resolve_points_and_offset(logger)
             return points
-        logger.error('`numerical_settings_ref` is not defined.')
+        logger.error('`kmesh_settings_ref` is not defined.')
         return None
 
     def normalize(self, archive, logger) -> None:
-        # Extracting `grid_points` from the `numerical_settings_ref` BEFORE doing `super().normalize()`
+        # Extracting `grid_points` from the `kmesh_settings_ref` BEFORE doing `super().normalize()`
+        self.grid_points = self.extract_grid_points(logger)
+
+        super().normalize(archive, logger)
+
+
+class KLineSegment(Variables):
+    """ """
+
+    line_path_segment_ref = Quantity(
+        type=LinePathSegment,
+        description="""
+        Reference to the `LinePathSegment(NumericalSettings)` section in the `ModelMethod` section. This reference is useful
+        to extract `grid_points` and, then, obtain the shape of `value` of the `PhysicalProperty`.
+        """,
+    )
+
+    grid_points = Quantity(
+        type=np.float64,
+        shape=['n_grid_points', 'dimensionality'],
+        description="""
+        Points along the line path segment in which the physical property is calculated. These are 3D arrays stored in fractional coordinates.
+        """,
+    )
+
+    def __init__(
+        self, m_def: Section = None, m_context: Context = None, **kwargs
+    ) -> None:
+        super().__init__(m_def, m_context, **kwargs)
+        self.name = self.m_def.name
+
+    def extract_grid_points(self, logger: BoundLogger) -> Optional[list]:
+        """
+        Extract the `grid_points` list from the `line_path_segment_ref` pointing to the `LinePathSegment` section.
+
+        Args:
+            logger (BoundLogger): The logger to log messages.
+
+        Returns:
+            (Optional[list]): The `grid_points` list.
+        """
+        if self.line_path_segment_ref is not None:
+            return self.line_path_segment_ref.points
+        logger.error('`line_path_segment_ref` is not defined.')
+        return None
+
+    def normalize(self, archive, logger) -> None:
+        # Extracting `grid_points` from the `line_path_segment_ref` BEFORE doing `super().normalize()`
         self.grid_points = self.extract_grid_points(logger)
 
         super().normalize(archive, logger)