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STOKES-DOT/DeepRSH
Add CAM-B3LYP TDDFT example in OPTXC

The issue requests an example in OPTXC.py that runs a CAM-B3LYP optimization followed by TDDFT using PySCF. - New example helper: Added cam_b3lyp_tddft_example() demonstrating CAM-B3LYP SCF, geometry ...
  • Copilot
  • 8
  • Opened 
    on Feb 3
  • #2

STOKES-DOT/DeepRSH
Rewrite training using GradDFT loss and XC functional

Implements the GradDFT-based training pipeline by wiring the predefined XC functional and loss into the training loop and aligning data loading with the provided generator. Changes Made - Added xc_functional.py ...
  • Copilot
  • 14
  • Opened 
    on Jan 6
  • #1