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Improve function `pert_scaled`

Open thangckt opened this issue 1 year ago • 2 comments

My suggestion:

  • Separate VASP and ABACUS into separated functions (and may be separated files). This will helpful to someone who want to implement a new DFT engine and also convenient for maintain.

Summary by CodeRabbit

  • New Features

    • Enhanced pert_scaled function to support different initialization styles ("VASP" or "ABACUS").
  • Refactor

    • Improved loop logic and file handling for better performance and reliability in perturbation processes.

thangckt avatar May 30 '24 00:05 thangckt