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Fix: fix the bug when reuse the numerical_basis class instance #3615

Merged
merged 8 commits into from
Feb 28, 2024
Merged

Fix: fix the bug when reuse the numerical_basis class instance #3615

merged 8 commits into from
Feb 28, 2024

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kirk0830
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N.B.

This PR is just an opening of refactor of old Numerical_Basis class. A framework of xml library will be beneficial for making several classes in ABACUS lighter and clean.

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  • Have you linked an issue with this 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 #3605

What's changed?

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

  • change esolver_ks_pw the numerical atomic orbital generation, the life span of numerical_basis instance.

@kirk0830 kirk0830 added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Feb 18, 2024
dyzheng
dyzheng reviewed Feb 20, 2024
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source/module_io/to_xml.h Outdated Show resolved Hide resolved
dyzheng
dyzheng approved these changes Feb 28, 2024
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LGTM

@dyzheng dyzheng merged commit 67474ff into deepmodeling:develop Feb 28, 2024
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@kirk0830 kirk0830 deleted the numerical_basis-1 branch March 9, 2024 09:45
@kirk0830 kirk0830 mentioned this pull request Apr 9, 2024
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@jinzx10 jinzx10 Awaiting requested review from jinzx10

@dyzheng dyzheng Awaiting requested review from dyzheng

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Successfully merging this pull request may close these issues.

Bug: present Numerical_Basis memory management is risky
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@kirk0830 @dyzheng @WHUweiqingzhou