Merge pull request #284 from Exabyte-io/feat/SOF-7136

SOF-7136: property manifest for Hubbard V nearest neighbors
Exabyte-io · Dec 24, 2023 · 63f3c8c · 63f3c8c
2 parents 071446d + 5503b9b
commit 63f3c8c
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Showing 7 changed files with 53 additions and 16 deletions.
diff --git a/example/properties_directory/non-scalar/hubbard_v.json b/example/properties_directory/non-scalar/hubbard_v.json
@@ -5,22 +5,18 @@
         {
             "id": 1,
             "atomicSpecies": "Co",
-            "orbitalName": "3d",
             "id2": 1,
             "atomicSpecies2": "Co",
-            "orbitalName2": "3d",
-            "distance": 0,
-            "value": 6.7553
-        },
-        {
+            "distance": 0.0,
+            "value": 7.7514
+          },
+          {
             "id": 1,
             "atomicSpecies": "Co",
-            "orbitalName": "3d",
-            "id2": 2,
+            "id2": 19,
             "atomicSpecies2": "O",
-            "orbitalName2": "3p",
-            "distance": 3.5423,
-            "value": 2.2438
-        }
+            "distance": 3.630748,
+            "value": 0.7573
+          }
     ]
 }
diff --git a/example/properties_directory/non-scalar/hubbard_v_nn.json b/example/properties_directory/non-scalar/hubbard_v_nn.json
@@ -0,0 +1,24 @@
+{
+    "name": "hubbard_v_nn",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 1,
+            "atomicSpecies2": "Co",
+            "orbitalName2": "3d",
+            "value": 7.7514
+          },
+          {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 19,
+            "atomicSpecies2": "O",
+            "orbitalName2": "2p",
+            "value": 0.7573
+          }
+    ]
+}
diff --git a/manifest/properties.yaml b/manifest/properties.yaml
@@ -269,3 +269,9 @@ hubbard_v:
     units: eV
   schemaId: properties-directory/non-scalar/hubbard-v
   isResult: true
+
+hubbard_v_nn:
+  defaults:
+    units: eV
+  schemaId: properties-directory/non-scalar/hubbard-v-nn
+  isResult: true
diff --git a/schema/core/reusable/atomic_data/per_orbital_pair.json b/schema/core/reusable/atomic_data/per_orbital_pair.json
@@ -33,7 +33,7 @@
         },
         "distance": {
             "type": "number",
-            "description": "Distance between two sites in angstrom."
+            "description": "Distance between two sites in Bohr."
         }
     }
 }
diff --git a/schema/properties_directory/non-scalar/hubbard_u.json b/schema/properties_directory/non-scalar/hubbard_u.json
@@ -2,7 +2,7 @@
     "$id": "properties-directory/non-scalar/hubbard-u",
     "$schema": "http://json-schema.org/draft-04/schema#",
     "title": "Hubbard U parameters",
-    "description": "Hubbard U value in eV",
+    "description": "Hubbard U values in eV corresponding to atomic species, orbital and site number.",
     "properties": {
         "name": {
             "enum": ["hubbard_u"]

diff --git a/schema/properties_directory/non-scalar/hubbard_v.json b/schema/properties_directory/non-scalar/hubbard_v.json
@@ -2,10 +2,10 @@
     "$id": "properties-directory/non-scalar/hubbard-v",
     "$schema": "http://json-schema.org/draft-04/schema#",
     "title": "Hubbard V parameters",
-    "description": "Hubbard V value in eV",
+    "description": "Hubbard V values corresponding to atomic pairs",
     "properties": {
         "name": {
-            "enum": ["hubbard_v"]
+            "enum": ["hubbard_v", "hubbard_v_nn"]
         },
         "units": {
             "enum": ["eV"]

diff --git a/schema/properties_directory/non-scalar/hubbard_v_nn.json b/schema/properties_directory/non-scalar/hubbard_v_nn.json
@@ -0,0 +1,11 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-v-nn",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard V parameters for nearest neighbors",
+    "description": "Hubbard V value in eV for nearest neighbors used in hp.x output parsing",
+    "allOf": [
+        {
+            "$ref": "hubbard_v.json"
+        }
+    ]
+}