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Perf: Use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. #6159

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Merged
merged 1 commit into from
Apr 22, 2025
Merged

Perf: Use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. #6159

merged 1 commit into from
Apr 22, 2025

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@ErjieWu ErjieWu commented Apr 22, 2025 •
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What's changed?

  • Remove pre_calculate_nlm() and use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. This can significantly reduce the time consumption.

@mohanchen mohanchen added Refactor Refactor ABACUS codes Performance Issues related to fail running ABACUS labels Apr 22, 2025
@mohanchen mohanchen merged commit fcadc37 into deepmodeling:develop Apr 22, 2025
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@ErjieWu ErjieWu deleted the perf branch April 22, 2025 07:43
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@mohanchen mohanchen mohanchen approved these changes

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Performance Issues related to fail running ABACUS Refactor Refactor ABACUS codes

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@ErjieWu @mohanchen