File tree 3 files changed +18
-6
lines changed
3 files changed +18
-6
lines changed Original file line number Diff line number Diff line change @@ -81,7 +81,10 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
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enum : [ elementWithLabel ] ,
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} ,
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atomicOrbital : {
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- enum : orbitals . length > 0 ? orbitals : this . orbitalList ,
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+ enum :
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+ orbitals . length > 0
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+ ? orbitals
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+ : this . orbitalListByStability ,
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default :
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orbitals . length > 0
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? orbitals [ orbitals . length - 1 ]
Original file line number Diff line number Diff line change @@ -24,7 +24,7 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
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super ( config ) ;
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this . uniqueElements = this . material ?. Basis ?. uniqueElements || [ ] ;
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// orbitals are sorted according to stability (Madelung's rule)
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- this . orbitalList = [
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+ this . orbitalListByStability = [
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"1s" ,
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"2s" ,
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"2p" ,
@@ -91,7 +91,7 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
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return data . element !== element ; // break when first match is found
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} ) ;
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const valenceOrbitals = valenceConfig . map ( ( item ) => item . orbitalName . toLowerCase ( ) ) ;
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- return sortArrayByOrder ( valenceOrbitals , this . orbitalList ) ;
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+ return sortArrayByOrder ( valenceOrbitals , this . orbitalListByStability ) ;
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} ;
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getElementSymbol = ( elementWithLabel ) => {
@@ -139,7 +139,10 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
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enum : [ elementWithLabel ] ,
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} ,
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atomicOrbital : {
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- enum : orbitals . length > 0 ? orbitals : this . orbitalList ,
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+ enum :
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+ orbitals . length > 0
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+ ? orbitals
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+ : this . orbitalListByStability ,
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default :
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orbitals . length > 0
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? orbitals [ orbitals . length - 1 ]
Original file line number Diff line number Diff line change @@ -122,7 +122,10 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
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enum : [ elementWithLabel ] ,
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} ,
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atomicOrbital : {
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- enum : orbitals . length > 0 ? orbitals : this . orbitalList ,
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+ enum :
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+ orbitals . length > 0
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+ ? orbitals
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+ : this . orbitalListByStability ,
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default :
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orbitals . length > 0
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? orbitals [ orbitals . length - 1 ]
@@ -143,7 +146,10 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
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enum : [ elementWithLabel ] ,
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} ,
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atomicOrbital2 : {
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- enum : orbitals . length > 0 ? orbitals : this . orbitalList ,
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+ enum :
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+ orbitals . length > 0
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+ ? orbitals
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+ : this . orbitalListByStability ,
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default :
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orbitals . length > 0
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? orbitals [ orbitals . length - 1 ]
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