Lack of warning message when using kpar with LCAO basis which is unsupported #6842
Description
Background
The kpar parameter is useful to improve the performance of PW basis, but not supported in LCAO basis. However, I discovered that when users specify kpar together with LCAO basis, the program runs without any errors or warning. This lack of feedback leaves users unaware of the limitation, and may lead to unproper parallelization settings and wasted computational resources.
Describe the solution you'd like
If kpar is specified together with basis_type = lcao, the program may terminate with an error message or print a clear WARNING message to remind the user.
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.