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Fix Psi(T*) #3056

Merged
merged 6 commits into from
Nov 5, 2023
Merged

Fix Psi(T*) #3056

merged 6 commits into from
Nov 5, 2023

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maki49
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@maki49 maki49 commented Oct 9, 2023 •
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  • Fix: A nullptr-psi doesn't affect current usage, but will cause an error after a future call of fix_k().
  • Add a common pointer-constructor for Psi, supporting conversion between k-first and band-first (useful in LR-TDDFT Implementation #2460).
  • fix type-2 act interface: nbands is still needed to be passed in since it may be less than psi_in.get_nbands()

@maki49 maki49 changed the title Fix a nullptr in Psi(T*) Fix Psi(T*) Oct 10, 2023
dyzheng
dyzheng approved these changes Oct 31, 2023
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I agree with this PR's changes related to Psi base class.
You would better add more annotations in this operator.h file to help other developers to follow your design.

@Qianruipku Qianruipku merged commit 31dedd1 into deepmodeling:develop Nov 5, 2023
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@maki49 maki49 deleted the fix_psi branch April 17, 2024 02:40
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@Qianruipku Qianruipku Qianruipku approved these changes

@dyzheng dyzheng dyzheng approved these changes

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@maki49 @dyzheng @Qianruipku