Need w90.spn file

[bowenphys]

Background

Since I need to calculate certain quantities using Wannier functions and require the wannier90.spn file after fitting the Wannier functions, VASP can directly generate this file by setting LWRITE_spn. I am unsure whether implementing this feature in ABACUS is challenging or if there are currently any alternative solutions.

Describe the solution you'd like

same

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]

Thanks for raising the issue, I consider fix the issue will not be a big problem. If you will, you can update the code by yourself with the assist of most AI models. Otherwise, please wait a while until we have enough developers to fix this issue.

[Synaptara]

Hi team,

Thanks for the go-ahead! I would love to take this on.

I'll start looking into the codebase to see how to implement the w90.spn file generation. I will follow the "Task list for Issue attackers" to ensure the implementation is solid and will open a Pull Request once I have a working solution.

Thanks!