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lines changed Original file line number Diff line number Diff line change @@ -47,11 +47,11 @@ export class PlanewaveCutoffsContextProvider extends mix(ContextProvider).with(
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pseudos . forEach ( ( data ) => {
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// set the highest cutoff of all elements
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- if ( data . cutoffs ?. wfc ?. standard > ecutwfc ) {
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+ if ( data ? .cutoffs ?. wfc ?. standard > ecutwfc ) {
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ecutwfc = data . cutoffs . wfc . standard ;
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}
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- if ( data . cutoffs ?. rho ?. standard > ecutrho ) {
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+ if ( data ? .cutoffs ?. rho ?. standard > ecutrho ) {
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ecutrho = data . cutoffs . rho . standard ;
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} else if ( this . methodData . pseudo ?. type === "us" && ecutwfc * 8 > ecutrho ) {
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// if rho cutoff is not present, set it based on wfc cutoff
@@ -67,10 +67,12 @@ export class PlanewaveCutoffsContextProvider extends mix(ContextProvider).with(
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} ;
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get defaultECUTWFC ( ) {
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- const [ ecutwfc ] = this . getCutoffsFromPseudos ( ) ;
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+ if ( [ "espresso" , "qe" ] . includes ( this . application . shortName ) ) {
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+ const [ ecutwfc ] = this . getCutoffsFromPseudos ( ) ;
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- if ( ecutwfc > 0 ) {
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- return ecutwfc ;
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+ if ( ecutwfc > 0 ) {
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+ return ecutwfc ;
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+ }
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}
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return this . _cutoffConfigPerApplication . wavefunction || null ;
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