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Fix: switch to support the solid spherical harmonics that is consistent with other functionalities#7258

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kirk0830 wants to merge 8 commits intodeepmodeling:developfrom
kirk0830:lmat-real-sphharm
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Fix: switch to support the solid spherical harmonics that is consistent with other functionalities#7258
kirk0830 wants to merge 8 commits intodeepmodeling:developfrom
kirk0830:lmat-real-sphharm

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@kirk0830 kirk0830 commented Apr 19, 2026

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 #7218

What's changed?

  • The implementation of the Lx, Ly and Lz, also along with the ladder operators are for complex spherical harmonics. However, ABACUS uses the solid spherical harmonics throughout the code, so the functionality for evaluating the angluar momentum operator matrix representation of atomic orbitals is adjusted in this PR.
  • Formulation can be found here: https://my.feishu.cn/wiki/D0enwcUKfiJgtSkJ5scc9Dagntc

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

  • No

@kirk0830 kirk0830 changed the title Fix: switch to support the solid spherical harmonics that is consiste… Fix: switch to support the solid spherical harmonics that is consistent with other functionalities Apr 19, 2026
@kirk0830 kirk0830 removed the request for review from Shen-Zhen-Xiong April 20, 2026 04:43
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Feature: change the out_mat_l to use real spherical harmonics

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