Ultrasoft pseudopotentials support in pw basis #3121
Description
Background
Currently, ABACUS ONLY supports norm-conserving pseudopotentials, which sometimes cannot meet specific needs.
For example, NCPP of high Z elements are often absent, and the computational cost is higher than that of USPP.
Describe the solution you'd like
I will implement the calculations using ultrasoft pseudopotentials based on PW basis sets.
In current stages, ONLY nspin =1 and 2 are supported, and only the CG method is used.
In terms of exchange-correlation functionals, LDA and GGA are supported.
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.