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fix: the bug of possible large movement of atom position caused by periodicity in BFGS method #3658

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merged 3 commits into from
Mar 1, 2024

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pxlxingliang
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Fix #3600

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@kirk0830
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kirk0830 commented Feb 29, 2024

Cheers,
but the geometry optimizer looks not quite nice cause there is obviously an inheritance relation between base class BFGS_Basic and the Ions_Move_BFGS but I doubt a little about if this design is really meaningful.

@pxlxingliang
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Cheers, but the geometry optimizer looks not quite nice cause there is obviously an inheritance relation between base class BFGS_Basic and the Ions_Move_BFGS but I doubt a little about if this design is really meaningful.

This also confuse me. These codes need be refactored to make the structure clearer.

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@dyzheng dyzheng left a comment

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LGTM

@dyzheng dyzheng merged commit 7e33266 into deepmodeling:develop Mar 1, 2024
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@WHUweiqingzhou WHUweiqingzhou mentioned this pull request Apr 10, 2024
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@pxlxingliang pxlxingliang deleted the pos branch June 27, 2024 05:15
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BFGS in ABACUS is incorrect
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