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FSSH-TDDFT#651

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sunqm wants to merge 34 commits intopyscf:masterfrom
sunqm:tddft-aimd
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FSSH-TDDFT#651
sunqm wants to merge 34 commits intopyscf:masterfrom
sunqm:tddft-aimd

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@sunqm
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@sunqm sunqm commented Feb 9, 2026

A follow-up to PR #493.

  • Refactor the implementation, remove duplicated functions.
  • Move the fssh module to md module.
  • API cleanups
    • Improve TDDFT scanner, using the X,Y amplitudes from previous step as initial guess.
    • Separate the FSSH-TDDFT into a subclass of FSSH base class
  • Add tests and examples

@sunqm sunqm marked this pull request as ready for review February 13, 2026 14:49
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sunqm commented Feb 13, 2026

@felixmiaomiao @puzhichen Please review the refactored code and APIs and let me know if they make sense.

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