PDOS support in PW

[Carrotkingdom]

Background

We need to massively calculate the superconductivity of thousands of high-pressure superhydrides. PDOS calculations can be used to filter out high value configurations for Tc calculation.

Describe the solution you'd like

Support PDOS calculation in PW.

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.

[kirk0830]

@Chentao168 Hi, I note in abacus there is a class Numerical_Basis, in which the calculation of overlap_q (the overlap between eigenstate and jY basis) might help for this. If you find any problem, feel free to ask me.

[Chentao168]

Currently, PDOS can be calculated using LCAO methods. I wonder if you have tried it? Here are some relevant links: https://abacus.deepmodeling.com/en/latest/advanced/elec_properties/dos.html#pdos https://github.com/deepmodeling/abacus-develop/tree/develop/tools/plot-tools

[WHUweiqingzhou]

@Chentao168, @Carrotkingdom knows PDOS can be calculated within LCAO. While He have some PW calculations which need PDOS analysis recently.