Skip to content

Question: Rationale behind using contributeHk instead of contributeHR for EXX in RT-TDDFT #7437

@xuan112358

Description

@xuan112358

Details

While looking into the implementation of Exact Exchange (EXX) within the RT-TDDFT module, I noticed that the EXX contribution is added via contributeHk rather than contributeHR.
In most other modules (such as ground-state SCF), the Hamiltonian contributions are typically handled through contributeHR.
What is the specific consideration for using contributeHk in the EXX RT-TDDFT implementation?
I am concerned that bypassing contributeHR might lead to some "hidden" issues. For instance, I noticed a previous pr #7344 fixed a bug related to EXX contributions that was exactly caused by this kind of discrepancy.

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

  • Yes, I have read the FAQ part on online manual.

Task list for Issue attackers (only for developers)

  • Understand the problem or question described by the user.
  • Check if the issue is a known problem or has been addressed in the documentation.
  • Test the issue or problem on a similar system or environment, if possible.
  • Identify the root cause or provide clarification on the user's question.
  • Provide a step-by-step guide, including any necessary resources, to resolve the issue or answer the question.
  • If the issue is related to documentation, update the documentation to prevent future confusion (optional).
  • If the issue is related to code, consider implementing a fix or improvement (optional).
  • Review and incorporate any relevant feedback from users or developers.
  • Ensure the user's issue is resolved or their question is answered and close the ticket.

Metadata

Metadata

Assignees

No one assigned

    Labels

    QuestionsRaise your quesiton! We will answer it.

    Type

    No type
    No fields configured for issues without a type.

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions