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Adding the calculation of the autocorrelation function to QDyn. The spectrum is to be calculated externally since you might want to play with damping etc.

Tested on OH radical producing correct eigenenergies.
Test compares eigenenergies obtained from autocorrelation function and from IT dynamics.
@JanosJiri JanosJiri self-assigned this Jul 11, 2025
@JanosJiri JanosJiri linked an issue Jul 11, 2025 that may be closed by this pull request
@JanosJiri JanosJiri merged commit a29a3f4 into master Jul 11, 2025
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@JanosJiri JanosJiri deleted the autocorr branch July 11, 2025 10:55
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Add autocorrelation function to QDyn

2 participants