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Feature: Add direct gradient label in DeePKS.#7509

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ErjieWu:grad
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Feature: Add direct gradient label in DeePKS.#7509
ErjieWu wants to merge 5 commits into
deepmodeling:developfrom
ErjieWu:grad

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@ErjieWu

@ErjieWu ErjieWu commented Jun 23, 2026

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What's changed?

  • Add gradient method in DeePKS. Now DeePKS can directly generate gradient label from real-space hamiltonian for training.

@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Jun 27, 2026
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