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Refactor: add sc_scf_nmin to control min scf steps before spin constraining #3270

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merged 2 commits into from
Dec 1, 2023
Merged

Refactor: add sc_scf_nmin to control min scf steps before spin constraining #3270

merged 2 commits into from
Dec 1, 2023

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hongriTianqi
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@hongriTianqi hongriTianqi commented Nov 29, 2023 •
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Linked Issue

Fix #3271

What's changed?

  • sc_scf_nmin can be set in INPUT to control minimum steps of scf before initialize deltaspin calculation.

@hongriTianqi hongriTianqi changed the title Refactor: add sc_scf_nmin to control min scf steps before sc Refactor: add sc_scf_nmin to control min scf steps before spin constraining Nov 29, 2023
@hongriTianqi hongriTianqi merged commit c99465e into deepmodeling:develop Dec 1, 2023
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@hongriTianqi hongriTianqi deleted the scfminsc branch December 1, 2023 05:25
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@Qianruipku Qianruipku Qianruipku approved these changes

@dyzheng dyzheng Awaiting requested review from dyzheng

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Successfully merging this pull request may close these issues.

We lack a INPUT parameter to control minimum scf steps before initialize deltaspin inner lambda loop
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@hongriTianqi @Qianruipku