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Refactor: unified two-center integration interface #4441

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merged 11 commits into from
Jun 20, 2024

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@jinzx10 jinzx10 commented Jun 19, 2024

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

This PR is directly related to #4079 and also indirectly related to #4212 (removal of ORB_control)

What's changed?

The old and new two-center integration interface is unified such that the macro "USE_NEW_TWO_CENTER" is no longer needed in the place of calling the computation subroutine; ESolver_KS_LCAO<TK, TR>::init_basis_lcao is the only place where this macro is used.

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

No.

@jinzx10 jinzx10 marked this pull request as ready for review June 20, 2024 03:49
@mohanchen mohanchen merged commit 36ac793 into deepmodeling:develop Jun 20, 2024
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@jinzx10 jinzx10 deleted the ORB_gen_tables_cleanup_step_2 branch June 20, 2024 06:16
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Jun 22, 2024
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