关于锕系元素赝势及虚晶近似方法的建议

[songruipku]

Background

目前ABACUS轨道基组的赝势库中并不包含锕系元素，期待能够将这一部分发展出来。 其次，不知到能否发展基于轨道基组的虚晶近似方法（VCA）. 上述两个方面在应用上都很有施展空间，期待ABACUS能在此方向上发力！

Describe the solution you'd like

锕系元素的赝势目前有比较好的PAW类型的（https://www.uni-marburg.de/de/fb15/arbeitsgruppen/anorganische_chemie/ag-kraus/forschung/paw-datasets-for-the-actinoids-dokumente/scalar-relativistic-basis.zip），不知能否以此为基础。 VCA方法希望能更像qe的模式，直接生成赝原子的赝势，这样可以进行后续其它譬如声子谱的计算。

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.