Feature: unify the implementation of charge mixing in SCF and mixing used in EXX

[WHUweiqingzhou]

Background

Currently, the mixing used in EXX is independent with the charge mixing in SCF. Maybe a unified mixing is helpful for better convergence of HSE calculations.

Describe the solution you'd like

Change mixing implementation to cooperate with the charge mixing implementation in SCF.

Task list only for developers

• Notice possible changes of behavior
• Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• Review and understand the proposed feature and its importance.
• Research on the existing solutions and relevant research articles/resources.
• Discuss with the team to evaluate the feasibility of implementing the feature.
• Create a design document outlining the proposed solution and implementation details.
• Get feedback from the team on the design document.
• Develop the feature following the agreed design.
• Write unit tests and integration tests for the feature.
• Update the documentation to include the new feature.
• Perform code review and address any issues.
• Merge the feature into the main branch.
• Monitor for any issues or bugs reported by users after the feature is released.
• Address any issues or bugs reported by users and continuously improve the feature.

[mohanchen]

That's a great idea! We will try to implement the new function.

[mohanchen]

I will transfer this to discussion. Hopefully we will come up with a better solution in near future.