SOF-7123: context provider for DFT+U+J calculation

src/context/context.js

@@ -1,5 +1,6 @@
 import { BoundaryConditionsFormDataProvider } from "./providers/BoundaryConditionsFormDataProvider";
 import { HubbardContextProviderLegacy } from "./providers/HubbardContextProviderLegacy";
+import { HubbardJContextProvider } from "./providers/HubbardJContextProvider";
 import { HubbardUContextProvider } from "./providers/HubbardUContextProvider";
 import { HubbardVContextProvider } from "./providers/HubbardVContextProvider";
 import { MLSettingsContextProvider } from "./providers/MLSettingsContextProvider";
@@ -23,6 +24,7 @@ export default {
     PointsPathFormDataProvider,
     ExplicitPointsPathFormDataProvider,
     ExplicitPointsPath2PIBAFormDataProvider,
+    HubbardJContextProvider,
     HubbardUContextProvider,
     HubbardVContextProvider,
     HubbardContextProviderLegacy,

src/context/providers.js

@@ -10,6 +10,7 @@ const {
     PointsPathFormDataProvider,
     ExplicitPointsPathFormDataProvider,
     ExplicitPointsPath2PIBAFormDataProvider,
+    HubbardJContextProvider,
     HubbardUContextProvider,
     HubbardVContextProvider,
     HubbardContextProviderLegacy,
@@ -63,6 +64,10 @@ export const wodeProviders = {
         providerCls: ExplicitPointsPath2PIBAFormDataProvider,
         config: _makeImportant({ name: "explicitKPath2PIBA" }),
     },
+    HubbardJContextManager: {
+        providerCls: HubbardJContextProvider,
+        config: _makeImportant({ name: "hubbard_j" }),
+    },
     HubbardUContextManager: {
         providerCls: HubbardUContextProvider,
         config: _makeImportant({ name: "hubbard_u" }),

src/context/providers/HubbardJContextProvider.js

@@ -0,0 +1,95 @@
+import { HubbardUContextProvider } from "./HubbardUContextProvider";
+
+const defaultHubbardConfig = {
+    paramType: "U",
+    atomicSpecies: "",
+    atomicOrbital: "2p",
+    value: 1.0,
+};
+
+export class HubbardJContextProvider extends HubbardUContextProvider {
+    get defaultData() {
+        return [
+            {
+                ...defaultHubbardConfig,
+                atomicSpecies: this.uniqueElements?.length > 0 ? this.uniqueElements[0] : "",
+            },
+        ];
+    }
+
+    get uiSchemaStyled() {
+        return {
+            "ui:options": {
+                addable: true,
+                orderable: true,
+                removable: true,
+            },
+            title: {
+                "ui:classNames": "col-xs-12",
+            },
+            items: {
+                paramType: this.defaultFieldStyles,
+                atomicSpecies: this.defaultFieldStyles,
+                atomicOrbital: this.defaultFieldStyles,
+                value: this.defaultFieldStyles,
+            },
+        };
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: "",
+            description: "Hubbard parameters for DFT+U+J calculation.",
+            type: "array",
+            items: {
+                type: "object",
+                properties: {
+                    paramType: {
+                        type: "string",
+                        title: "Species",
+                        enum: ["U", "J", "B", "E2", "E3"],
+                        default: defaultHubbardConfig.paramType,
+                    },
+                    atomicSpecies: {
+                        type: "string",
+                        title: "Species",
+                        enum: this.uniqueElements,
+                        default: this.uniqueElements?.length > 0 ? this.uniqueElements[0] : "",
+                    },
+                    atomicOrbital: {
+                        type: "string",
+                        title: "Orbital",
+                        enum: [
+                            "2p",
+                            "3s",
+                            "3p",
+                            "3d",
+                            "4s",
+                            "4p",
+                            "4d",
+                            "4f",
+                            "5s",
+                            "5p",
+                            "5d",
+                            "5f",
+                            "6s",
+                            "6p",
+                            "6d",
+                            "7s",
+                            "7p",
+                            "7d",
+                        ],
+                        default: defaultHubbardConfig.atomicOrbital,
+                    },
+                    value: {
+                        type: "number",
+                        title: "Value (eV)",
+                        default: defaultHubbardConfig.value,
+                    },
+                },
+            },
+            minItems: 1,
+        };
+    }
+}