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add LBFGS method #6005

Merged
merged 25 commits into from
Mar 23, 2025
Merged

add LBFGS method #6005

merged 25 commits into from
Mar 23, 2025

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19hello
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@19hello 19hello commented Mar 13, 2025

Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • 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)

Linked Issue

Fix #...

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

19hello and others added 15 commits December 2, 2024 08:05
@19hello
update bfgs method
2a79ecb
@19hello
update bfgs method and modify the parameter force in relax_step to be…
0b52719 
… passed by reference
@19hello
update bfgs method and modify the parameter force in relax_step to be…
f79ab76 
… passed by reference
@19hello
Introduce the differences between the two BFGS methods
808feb5
@19hello
Add & in relax_step input parameters
ebdac58
@19hello
Merge branch 'develop' into updatebfgstrad
f3b9541
@19hello
Merge branch 'develop' into updatebfgstrad
31d81b4
@19hello
fix confilct
44b974b
@19hello
Merge branch 'updatebfgstrad' of https://github.com/19hello/myrepo in…
9ca9366 
…to updatebfgstrad
@19hello
add lbfgs method
093b2eb
@19hello
add lbfgs method
e2ada07
@19hello
add lbfgs
c6b8458
@19hello
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
279f99e 
 into lbfgs
@19hello
lbfgs0
caf7bcd
@19hello
addlbfgs
f4fefe4
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Mar 14, 2025
@19hello 19hello changed the title Lbfgs0 add LBFGS method Mar 15, 2025
@mohanchen mohanchen merged commit 2b23c18 into deepmodeling:develop Mar 23, 2025
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@mohanchen mohanchen mohanchen approved these changes

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