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Non-adiabatic coupling for RHF between ground and excited states. #401

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Merged
merged 22 commits into from
May 20, 2025
Merged

Non-adiabatic coupling for RHF between ground and excited states. #401

merged 22 commits into from
May 20, 2025

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puzhichen
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@puzhichen puzhichen commented May 7, 2025 •
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  • TDHF and TDA nonadiabatic coupling matrix elements between ground and excited states.
  • Examples and unit tests
  • Should be changed, using GPU interfaces.

@puzhichen puzhichen changed the title [WIP] NACV for RHF [WIP] Non-adiabatic coupling for RHF between ground and excited states. May 15, 2025
@puzhichen puzhichen changed the title [WIP] Non-adiabatic coupling for RHF between ground and excited states. Non-adiabatic coupling for RHF between ground and excited states. May 15, 2025
@puzhichen puzhichen marked this pull request as ready for review May 15, 2025 06:02
sunqm
sunqm reviewed May 16, 2025
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@sunqm sunqm merged commit 34a34b7 into pyscf:master May 20, 2025
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