SOF-6892: include new hubbard parameters property

Exabyte-io · Nov 2, 2023 · b4813e7 · b4813e7
1 parent ae03944
commit b4813e7
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Showing 3 changed files with 54 additions and 1 deletion.
diff --git a/example/properties_directory/non-scalar/hubbard_parameters.json b/example/properties_directory/non-scalar/hubbard_parameters.json
@@ -0,0 +1,16 @@
+{
+    "name": "hubbard_u",
+    "units": "eV",
+    "values": [
+        {
+            "atomicSpecies": "Co1",
+            "orbitalName": "3d",
+            "value": 6.7553
+        },
+        {
+            "atomicSpecies": "Co2",
+            "orbitalName": "3d",
+            "value": 6.7553
+        }
+    ]
+}
diff --git a/manifest/properties.yaml b/manifest/properties.yaml
@@ -1,7 +1,7 @@
 convergence_ionic:
   defaults:
     units: eV
-  schemaId: properties-directory/workflow/convergence/ionic 
+  schemaId: properties-directory/workflow/convergence/ionic
   isMonitor: true
 
 convergence_electronic:
@@ -257,3 +257,9 @@ inchi_key:
 
 material:
   schemaId: material
+
+hubbard_parameters:
+  defaults:
+    units: eV
+  schemaId: properties-directory/non-scalar/hubbard-parameters
+  isResult: true
diff --git a/schema/properties_directory/non-scalar/hubbard_parameters.json b/schema/properties_directory/non-scalar/hubbard_parameters.json
@@ -0,0 +1,31 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-parameters",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard parameters",
+    "description": "Values of Hubbard U, V parameters in eV",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_parameters"]
+        },
+        "units": {
+            "enum": ["eV"]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "atomicSpecies": {
+                    "type": "string"
+                },
+                "orbitalName": {
+                    "type": "string",
+                    "pattern": "^[1-7][sSpPdDfF]$"
+                },
+                "value": {
+                    "type": "number",
+                    "description": "Hubbard U values in eV"
+                }
+            }
+        }
+    },
+    "required": ["name"]
+}