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Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. #5682

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merged 6 commits into from
Dec 4, 2024
Merged

Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. #5682

merged 6 commits into from
Dec 4, 2024

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ErjieWu
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@ErjieWu ErjieWu commented Dec 4, 2024

What's changed?

  • Move the print of H(k)&S(k) in LCAO from update_pot to after_scf.
  • Move the print of wavefunctions in LCAO from update_pot to after_scf.

Any changes of core modules? (ignore if not applicable)

  • Add override in some functions in esolver_gets and esolver_ks to avoid compile warning.

@ErjieWu ErjieWu requested a review from YuLiu98 December 4, 2024 07:44
@ErjieWu ErjieWu changed the title Move the print of H(k)&S(k) and wavefunctions to after_scf. Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. Dec 4, 2024
@YuLiu98 YuLiu98 merged commit 02b07c6 into deepmodeling:develop Dec 4, 2024
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@ErjieWu ErjieWu deleted the hamilt branch December 4, 2024 10:10
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@YuLiu98 YuLiu98 YuLiu98 approved these changes

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@ErjieWu @YuLiu98