SOF-7010: extend valence config implementation for DFT+U+V case

Author: pranabdas

src/context/providers/HubbardVContextProvider.js

@@ -2,23 +2,33 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";
 
 const defaultHubbardConfig = {
     atomicSpecies: "",
-    atomicOrbital: "2p",
+    atomicOrbital: "3d",
     atomicSpecies2: "",
-    atomicOrbital2: "2p",
+    atomicOrbital2: "3d",
     siteIndex: 1,
     siteIndex2: 1,
     hubbardVValue: 1.0,
 };
 
 export class HubbardVContextProvider extends HubbardUContextProvider {
     get defaultData() {
+        const firstElementOrbitals = this._getValenceOrbitals(this.firstSpecies);
+        const secondElementOrbitals = this._getValenceOrbitals(this.secondSpecies);
         return [
             {
                 ...defaultHubbardConfig,
                 atomicSpecies: this.firstSpecies,
                 atomicSpecies2: this.secondSpecies,
                 siteIndex2:
                     this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2,
+                atomicOrbital:
+                    firstElementOrbitals.length > 0
+                        ? firstElementOrbitals[firstElementOrbitals.length - 1]
+                        : defaultHubbardConfig.atomicOrbital,
+                atomicOrbital2:
+                    secondElementOrbitals.length > 0
+                        ? secondElementOrbitals[secondElementOrbitals.length - 1]
+                        : defaultHubbardConfig.atomicOrbital2,
             },
         ];
     }
@@ -75,8 +85,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                     atomicOrbital: {
                         type: "string",
                         title: "Orbital 1",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     atomicSpecies2: {
                         type: "string",
@@ -95,15 +103,61 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                     atomicOrbital2: {
                         type: "string",
                         title: "Orbital 2",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     hubbardVValue: {
                         type: "number",
                         title: "V (eV)",
                         default: defaultHubbardConfig.hubbardVValue,
                     },
                 },
+                dependencies: {
+                    atomicSpecies: {
+                        oneOf: this.uniqueElementsWithLabels.map((elementWithLabel) => {
+                            const element =
+                                parseInt(elementWithLabel.slice(-1), 10) + 1
+                                    ? elementWithLabel.slice(0, -1)
+                                    : elementWithLabel;
+                            const orbitals = this._getValenceOrbitals(element);
+                            return {
+                                properties: {
+                                    atomicSpecies: {
+                                        enum: [elementWithLabel],
+                                    },
+                                    atomicOrbital: {
+                                        enum: orbitals.length > 0 ? orbitals : this.orbitalList,
+                                        default:
+                                            orbitals.length > 0
+                                                ? orbitals[orbitals.length - 1]
+                                                : defaultHubbardConfig.atomicOrbital,
+                                    },
+                                },
+                            };
+                        }),
+                    },
+                    atomicSpecies2: {
+                        oneOf: this.uniqueElementsWithLabels.map((elementWithLabel) => {
+                            const element =
+                                parseInt(elementWithLabel.slice(-1), 10) + 1
+                                    ? elementWithLabel.slice(0, -1)
+                                    : elementWithLabel;
+                            const orbitals = this._getValenceOrbitals(element);
+                            return {
+                                properties: {
+                                    atomicSpecies2: {
+                                        enum: [elementWithLabel],
+                                    },
+                                    atomicOrbital2: {
+                                        enum: orbitals.length > 0 ? orbitals : this.orbitalList,
+                                        default:
+                                            orbitals.length > 0
+                                                ? orbitals[orbitals.length - 1]
+                                                : defaultHubbardConfig.atomicOrbital2,
+                                    },
+                                },
+                            };
+                        }),
+                    },
+                },
             },
             minItems: 1,
         };