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change BFGS name and make lattice_change_cg and ions_move_cg shorter#6517

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mohanchen merged 18 commits intodeepmodeling:developfrom
19hello:changebfgsname
Oct 4, 2025
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change BFGS name and make lattice_change_cg and ions_move_cg shorter#6517
mohanchen merged 18 commits intodeepmodeling:developfrom
19hello:changebfgsname

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@19hello 19hello commented Sep 19, 2025

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  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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@mohanchen mohanchen added Refactor Refactor ABACUS codes Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS labels Sep 22, 2025
@QuantumMisaka
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@19hello Hi! You need to tell us what are you specifically doing in your PR. and all your change in the name of INPUT variable must also be changed in docs.

@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Sep 26, 2025
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19hello commented Sep 30, 2025

@19hello Hi! You need to tell us what are you specifically doing in your PR. and all your change in the name of INPUT variable must also be changed in docs.

I have changed the data type of the relax_method parameter from string to vector. With this modification, the relax_method parameter can now include a number after the optimization algorithm name to control whether to use the new or old BFGS algorithm. If no number is specified, the new BFGS algorithm will be used by default. This change does not affect the usage of other algorithms like CG ,users can still simply input the algorithm name as before.

@mohanchen mohanchen merged commit bf4ce74 into deepmodeling:develop Oct 4, 2025
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