Request: Charge backup in the middle of SCF for hard SCF process #5479
Description
Background
For some hard SCF process, the iteration steps will always larger than 100 or even 200, and some users would like to have a parameters to have a charge density file as SCF backup after some electionic steps of SCF.
Describe the solution you'd like
The printe parameter controls the occupation level and electronic energy information print-out after specified steps, we can use it to dump a charge density file after printe steps
default printe set as the same as scf_nmax to make the backup function disabled in default, but users can manually use it.
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.