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Refactor: SphericalBesselTransformer cleanup #4152

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merged 14 commits into from
May 15, 2024

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@jinzx10 jinzx10 commented May 11, 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 related to #4079

What's changed?

  • With the help of cubic spline, the calculation of the derivative of spherical Bessel transforms are no longer required. The relevant part of the code is therefore removed for clarity, and the whole class is slimmed down.
  • Various raw pointers are replaced by std::vector
  • The interface is designed for easier use by other classes in module_nao

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

No

@jinzx10 jinzx10 added the Refactor Refactor ABACUS codes label May 11, 2024
@mohanchen mohanchen merged commit a8e0d66 into deepmodeling:develop May 15, 2024
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@jinzx10 jinzx10 deleted the nao_cleanup branch May 15, 2024 08:18
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