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Add nonadiabatic coupling vector using TDDFT-ris #451

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Merged
merged 18 commits into from
Aug 5, 2025
Merged

Add nonadiabatic coupling vector using TDDFT-ris #451

merged 18 commits into from
Aug 5, 2025

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puzhichen
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@puzhichen puzhichen commented Jul 11, 2025 •
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  • add non-adiabatic coupling vector for TDDFT-ris
  • add TDHF, TDDFT, TDDFT-ris density fitting non-adiabatic coupling vector
  • add finite difference for TDHF, TDDFT, TDDFT-ris density fitting non-adiabatic coupling vector
  • add unit tests

@puzhichen puzhichen changed the title [WIP] Add nonadiabatic coupling vector using TDDFT-ris Add nonadiabatic coupling vector using TDDFT-ris Jul 28, 2025
@puzhichen puzhichen marked this pull request as ready for review July 29, 2025 23:53
sunqm
sunqm approved these changes Jul 30, 2025
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@sunqm sunqm merged commit fb6b6a3 into pyscf:master Aug 5, 2025
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@sunqm sunqm sunqm approved these changes

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@puzhichen @sunqm