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Refactor: move snap_psibeta_half_tddft to module_tddft #4414

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merged 3 commits into from
Jun 17, 2024

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@jinzx10 jinzx10 commented Jun 17, 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

Fix #...

Unit Tests and/or Case Tests for my changes

No.

What's changed?

"snap_psibeta_half_tddft", a former member function of ORB_gen_tables, is found to

  • compute <phi_1| exp(-iAr) | phi_2 >, which does not fall into the category of two-center integration;
  • adopt a Lebedev-Laikov grid integration algorithm;
  • have nothing to do with the class member variables of ORB_gen_tables.

Based on reasons above, it seems that its present location might not be the best option. As part of the clean-up of ORB_gen_tables, this function is moved to module_hamilt_lcao/module_tddft as a standalone function.

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

No.

@jinzx10 jinzx10 changed the title Refactor: move tddft-related functions to module_tddft Refactor: move snap_psibeta_half_tddft to module_tddft Jun 17, 2024
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jun 17, 2024
@jinzx10 jinzx10 marked this pull request as ready for review June 17, 2024 08:38
@mohanchen mohanchen merged commit 9217fc1 into deepmodeling:develop Jun 17, 2024
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@jinzx10 jinzx10 deleted the ORB_gen_tables_cleanup_step_1 branch June 18, 2024 05:55
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