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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
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
…deepmodeling#5682)

* Refactor: move writing H(k)&S(k) from update_pot to after_scf.

* Fix the print condition of out_mat_hs for tddft

* Add override to avoid compile warning.
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2 participants