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Feature: Building numerical atomic orbitals from spherical Bessel coefficients #3296

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Merged
merged 8 commits into from
Dec 8, 2023

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jinzx10
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@jinzx10 jinzx10 commented Dec 4, 2023

Reminder

  • 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

#3267

What's changed?

This PR provides a new class "SphbesRadials" derived from the existing class "RadialSet". The new class is responsible for building numerical atomic orbitals from spherical Bessel coefficient file generated by various NAO-generation programs like SIAB or PTG_dpsi (with minor format modification). This is a crucial step towards solving #3267

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

No.

@jinzx10 jinzx10 requested a review from kirk0830 December 4, 2023 17:22
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do you need to add the sphbes_radials.cpp to CMakeLists.txt in module_basis/module_nao/?

@jinzx10
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jinzx10 commented Dec 8, 2023

do you need to add the sphbes_radials.cpp to CMakeLists.txt in module_basis/module_nao/?

Given that a unified format of spherical Bessel coefficients is still not available, I think the integration of this class into the workflow might be left for a future PR (to keep the present PR minimal)

@kirk0830 kirk0830 enabled auto-merge (squash) December 8, 2023 04:59
@kirk0830 kirk0830 merged commit 36af8d3 into deepmodeling:develop Dec 8, 2023
@jinzx10 jinzx10 deleted the sphbes_radials branch December 11, 2023 08:33
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2 participants