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Pythonization of hsolver::DiagoDavid Module #5099

Description

@a1henu

Background

We propose a pythonization of hsolver::DiagoDavid, a crucial diagonalization algorithm within the hsolver module, which can significantly enhance usability and integration within Python-based scientific computing workflows.

Describe the solution you'd like

  1. By leveraging the pybind11, we can expose the diag functions of hsolver::DiagoDavid to Python
  2. We can design a clearer pure math interface to call this diagonalization algorithm, which is consistent with pyabacus.hsolver.dav_subspace.

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)

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Additional Context

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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.

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