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Merged
merged 9 commits into from
Dec 14, 2024
Merged

update bfgs_trad method #5662

merged 9 commits into from
Dec 14, 2024

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@19hello
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@19hello 19hello commented Dec 2, 2024

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  • 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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dyzheng
dyzheng reviewed Dec 2, 2024
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dyzheng
dyzheng reviewed Dec 2, 2024
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dyzheng
dyzheng reviewed Dec 2, 2024
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dyzheng
dyzheng reviewed Dec 2, 2024
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QuantumMisaka
QuantumMisaka reviewed Dec 2, 2024
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@mohanchen mohanchen added Refactor Refactor ABACUS codes GeometryRelaxation Issues related to geometry relaxation labels Dec 2, 2024
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QuantumMisaka commented Dec 9, 2024

@19hello Any updates ?

@mohanchen mohanchen merged commit c099d03 into deepmodeling:develop Dec 14, 2024
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@19hello @Fisherd99
update bfgs_trad method (deepmodeling#5662)
d4c1b0c 
* update bfgs method

* update bfgs method and modify the parameter force in relax_step to be passed by reference

* update bfgs method and modify the parameter force in relax_step to be passed by reference

* Introduce the differences between the two BFGS methods

* Add & in relax_step input parameters
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@mohanchen mohanchen mohanchen approved these changes

@dyzheng dyzheng dyzheng approved these changes

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@QuantumMisaka QuantumMisaka QuantumMisaka approved these changes

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GeometryRelaxation Issues related to geometry relaxation Refactor Refactor ABACUS codes

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@19hello @QuantumMisaka @mohanchen @dyzheng