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bessel_nao_rcut can support multiple parameter input to reduce orbital generation time cost #3334

@kirk0830

Description

@kirk0830

Describe the Code Quality Issue

Currently strategy of generating numerical orbitals will call ABACUS to generate IDENTICAL PW wavefunction several times even all parameters are identical except bessel_nao_rcut. It is possible to support multiple values for this keyword, so that output different Q and S matrices after only one PW scf run.

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Task list for Issue attackers (only for developers)

  • Identify the specific code file or section with the code quality issue.
  • Investigate the issue and determine the root cause.
  • Research best practices and potential solutions for the identified issue.
  • Refactor the code to improve code quality, following the suggested solution.
  • Ensure the refactored code adheres to the project's coding standards.
  • Test the refactored code to ensure it functions as expected.
  • Update any relevant documentation, if necessary.
  • Submit a pull request with the refactored code and a description of the changes made.

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