SOF-7449: get suggested cutoffs from pseudos data#88
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SOF-7449: get suggested cutoffs from pseudos data#88
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pranabdas
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| // if rho cutoff is not present, set it based on wfc cutoff | ||
| // if it is ultrasoft pseudopotential set rho cutoff 8 times | ||
| // that of wfc cutoff, otherwise 4 times that of wfc cutoff | ||
| const rhoMultiplier = data?.type === "us" ? 8 : 4; |
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Maybe we should isolate this to a separate function, like - getDensityMultiplierByPseudoType
| } | ||
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| get defaultECUTWFC() { | ||
| if (["espresso", "qe"].includes(this.application.shortName)) { |
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We can remove the application
as currently cutoffs are used only in quantum espresso
| * @param accuracyLevel {String}: "standard", "high", or "low" | ||
| * @return {number}: if cutoff value present returns value else return 0 | ||
| */ | ||
| _cutoffFromPseudoData = (data, cutoffEntity, accuracyLevel = "standard") => { |
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This could be called - getCutoffFromMethodData to make it generic. Then inside PseudopotentialMethod redefined to use pseudo per the below.
| * to 4 or 8 times that of wavefunction cutoff | ||
| * @return {Array<number>}: tuple of wavefunction and density cutoffs | ||
| */ | ||
| get _cutoffsFromPseudos() { |
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Per the above - this function should go to PseudopotentialMethod
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