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Merge pull request #56 from Exabyte-io/feat/SOF-7123
SOF-7123: support DFT+U+V and DFT+U+J0 calculations in QE
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,76 @@ | ||
| 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: this.orbitalList, | ||
| default: defaultHubbardConfig.atomicOrbital, | ||
| }, | ||
| value: { | ||
| type: "number", | ||
| title: "Value (eV)", | ||
| default: defaultHubbardConfig.value, | ||
| }, | ||
| }, | ||
| }, | ||
| minItems: 1, | ||
| }; | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,109 @@ | ||
| import { HubbardUContextProvider } from "./HubbardUContextProvider"; | ||
|
|
||
| const defaultHubbardConfig = { | ||
| atomicSpecies: "", | ||
| atomicOrbital: "2p", | ||
| atomicSpecies2: "", | ||
| atomicOrbital2: "2p", | ||
| siteIndex: 1, | ||
| siteIndex2: 1, | ||
| hubbardVValue: 1.0, | ||
| }; | ||
|
|
||
| export class HubbardVContextProvider extends HubbardUContextProvider { | ||
| get defaultData() { | ||
| return [ | ||
| { | ||
| ...defaultHubbardConfig, | ||
| atomicSpecies: this.firstSpecies, | ||
| atomicSpecies2: this.secondSpecies, | ||
| siteIndex2: this.uniqueElements?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2, | ||
| }, | ||
| ]; | ||
| } | ||
|
|
||
| get firstSpecies() { | ||
| return this.uniqueElements?.length > 0 ? this.uniqueElements[0] : ""; | ||
| } | ||
|
|
||
| get secondSpecies() { | ||
| return this.uniqueElements?.length > 1 ? this.uniqueElements[1] : this.firstSpecies; | ||
| } | ||
|
|
||
| get uiSchemaStyled() { | ||
| return { | ||
| "ui:options": { | ||
| addable: true, | ||
| orderable: true, | ||
| removable: true, | ||
| }, | ||
| title: { | ||
| "ui:classNames": "col-xs-12", | ||
| }, | ||
| items: { | ||
| atomicSpecies: this.defaultFieldStyles, | ||
| atomicOrbital: this.defaultFieldStyles, | ||
| atomicSpecies2: this.defaultFieldStyles, | ||
| atomicOrbital2: this.defaultFieldStyles, | ||
| siteIndex: this.defaultFieldStyles, | ||
| siteIndex2: this.defaultFieldStyles, | ||
| hubbardVValue: this.defaultFieldStyles, | ||
| }, | ||
| }; | ||
| } | ||
|
|
||
| get jsonSchema() { | ||
| return { | ||
| $schema: "http://json-schema.org/draft-04/schema#", | ||
| title: "", | ||
| description: "Hubbard V parameters for DFT+U+V calculation.", | ||
| type: "array", | ||
| items: { | ||
| type: "object", | ||
| properties: { | ||
| atomicSpecies: { | ||
| type: "string", | ||
| title: "Species 1", | ||
| enum: this.uniqueElements, | ||
| default: this.firstSpecies, | ||
| }, | ||
| siteIndex: { | ||
| type: "integer", | ||
| title: "Site no 1", | ||
| default: defaultHubbardConfig.siteIndex, | ||
| }, | ||
| atomicOrbital: { | ||
| type: "string", | ||
| title: "Orbital 1", | ||
| enum: this.orbitalList, | ||
| default: defaultHubbardConfig.atomicOrbital, | ||
| }, | ||
| atomicSpecies2: { | ||
| type: "string", | ||
| title: "Species 2", | ||
| enum: this.uniqueElements, | ||
| default: this.secondSpecies, | ||
| }, | ||
| siteIndex2: { | ||
| type: "integer", | ||
| title: "Site no 2", | ||
| default: | ||
| this.uniqueElements?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2, | ||
| }, | ||
| atomicOrbital2: { | ||
| type: "string", | ||
| title: "Orbital 2", | ||
| enum: this.orbitalList, | ||
| default: defaultHubbardConfig.atomicOrbital, | ||
| }, | ||
| hubbardVValue: { | ||
| type: "number", | ||
| title: "V (eV)", | ||
| default: defaultHubbardConfig.hubbardVValue, | ||
| }, | ||
| }, | ||
| }, | ||
| minItems: 1, | ||
| }; | ||
| } | ||
| } |