Add new DOS interaction

Author: ndaelman

src/nomad_simulations/schema_packages/properties/electronic.py

@@ -0,0 +1,66 @@
+from typing import TYPE_CHECKING
+
+import numpy as np
+from nomad.config import config
+from nomad.metainfo import Quantity, SchemaPackage, Section, SubSection
+from nomad_simulations.schema_packages.general import ModelBaseSection
+
+configuration = config.get_plugin_entry_point(
+    'nomad_simulations.schema_packages:nomad_simulations_plugin'
+)
+
+m_package = SchemaPackage()
+
+
+class Spin(ModelBaseSection):
+    pass
+
+class DOS(ModelBaseSection):
+    """Collection of Electronic Density of States"""
+    m_def = Section()
+
+    class SemanticDOS(ModelBaseSection):
+        """Electronic Density of State set that has a clear semantic meaning,
+        e.g. total DOS, projected DOS, etc."""
+
+        class SpinResolvedDOS(ModelBaseSection):
+            """Spin resolved DOS"""
+
+            spin = Quantity(
+                type=Spin,
+                description="Spin channel",
+            )
+
+            values = Quantity(
+                type=np.float64,
+                shape=['*'],
+                description="Actual DOS values",
+            )  # ? add renormalized_values
+
+            def name_from_section(self, section):
+                return self.spin.name_from_section()
+
+        label = Quantity(
+            type=str,
+            description="Label of the DOS",
+        )  # TODO: el n m
+
+        energies = Quantity(
+            type=np.float64,
+            unit='J',
+            shape=['*'],
+            description="Energy values at which the DOS is evaluated",
+        )
+
+        spin_channels = SubSection(subsection=SpinResolvedDOS.m_def, repeats=True)
+
+        def name_from_section(self, section):
+            if section.label:
+                return section.label
+            else:
+                return 'total'
+
+    collections = SubSection(subsection=SemanticDOS.m_def, repeats=True)
+
+
+m_package.__init_metainfo__()