SOF-6892: separate schemas for Hubbard U and V

Exabyte-io · Nov 23, 2023 · ce6b2d9 · ce6b2d9
1 parent 801f39f
commit ce6b2d9
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Showing 9 changed files with 124 additions and 105 deletions.
diff --git a/example/properties_directory/non-scalar/hubbard_parameters.json b/example/properties_directory/non-scalar/hubbard_parameters.json
diff --git a/example/properties_directory/non-scalar/hubbard_u.json b/example/properties_directory/non-scalar/hubbard_u.json
@@ -0,0 +1,18 @@
+{
+    "name": "hubbard_u",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "siteName": "Co",
+            "orbitalName": "3d",
+            "value": 6.7553
+        },
+        {
+            "id": 2,
+            "siteName": "O",
+            "orbitalName": "3p",
+            "value": 2.2438
+        }
+    ]
+}
diff --git a/example/properties_directory/non-scalar/hubbard_v.json b/example/properties_directory/non-scalar/hubbard_v.json
@@ -0,0 +1,26 @@
+{
+    "name": "hubbard_v",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "siteName": "Co",
+            "orbitalName": "3d",
+            "id2": 1,
+            "siteName2": "Co",
+            "orbitalName2": "3d",
+            "distance": 0,
+            "value": 6.7553
+        },
+        {
+            "id": 1,
+            "siteName": "Co",
+            "orbitalName": "3d",
+            "id2": 2,
+            "siteName2": "O",
+            "orbitalName2": "3p",
+            "distance": 3.5423,
+            "value": 2.2438
+        }
+    ]
+}
diff --git a/package-lock.json b/package-lock.json
diff --git a/schema/core/reusable/atomic_data_per_orbital.json b/schema/core/reusable/atomic_data_per_orbital.json
@@ -7,16 +7,16 @@
     "properties": {
         "id": {
             "type": "number",
-            "description": "Site number or index in the lattice"
+            "description": "Site number in the lattice"
         },
         "siteName": {
             "type": "string",
-            "description": "Example: Co, Ni1, O"
+            "description": "Atomic species name. Example: Co, Ni1, O"
         },
         "orbitalName": {
             "type": "string",
-            "pattern": "^[1-7][sSpPdDfF]$"
+            "pattern": "^[1-7][sSpPdDfF]$",
+            "description": "Atomic orbital or Hubbard manifold."
         }
-    },
-    "additionalProperties": false
+    }
 }
diff --git a/schema/core/reusable/atomic_data_per_orbital_pair.json b/schema/core/reusable/atomic_data_per_orbital_pair.json
@@ -28,7 +28,10 @@
         "orbitalName2": {
             "type": "string",
             "pattern": "^[1-7][sSpPdDfF]$"
+        },
+        "distance": {
+            "type": "number",
+            "description": "Distance between to sites in angstrom."
         }
-    },
-    "additionalProperties": false
+    }
 }
diff --git a/schema/properties_directory/non-scalar/hubbard_parameters.json b/schema/properties_directory/non-scalar/hubbard_parameters.json
diff --git a/schema/properties_directory/non-scalar/hubbard_u.json b/schema/properties_directory/non-scalar/hubbard_u.json
@@ -0,0 +1,32 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-u",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard U parameters",
+    "description": "Hubbard U value in eV",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_u"]
+        },
+        "units": {
+            "enum": ["eV"]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "allOf": [
+                    {
+                        "$ref": "../../core/reusable/atomic_data_per_orbital.json"
+                    }
+                ],
+                "properties": {
+                    "value": {
+                        "type": "number",
+                        "description": "Hubbard U values in eV"
+                    }
+                }
+            }
+        }
+    },
+    "required": ["name"]
+}
diff --git a/schema/properties_directory/non-scalar/hubbard_v.json b/schema/properties_directory/non-scalar/hubbard_v.json
@@ -0,0 +1,32 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-v",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard V parameters",
+    "description": "Hubbard V value in eV",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_v"]
+        },
+        "units": {
+            "enum": ["eV"]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "allOf": [
+                    {
+                        "$ref": "../../core/reusable/atomic_data_per_orbital_pair.json"
+                    }
+                ],
+                "properties": {
+                    "value": {
+                        "type": "number",
+                        "description": "Hubbard V values in eV"
+                    }
+                }
+            }
+        }
+    },
+    "required": ["name"]
+}