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tmancal74 / quantarhei

Open Quantum System Theory for Molecular Systems
MIT License
21 stars 16 forks source link

Hermanda #110

Closed detrin closed 4 years ago

detrin commented 4 years ago

Description

Small improvements in the function trace_over_vibrations() of the class AggregateBase. Instead of calculating the product of Franck-Condon factors for every time step inside the first band, we can save these products ahead and use them for looping through vibrational states.

Testing

There are already unit tests for trace_over_vibrations function in test_aggregates.py file. I propose one more test for tracing over the first band.

tmancal74 commented 4 years ago

I merged the pull request despite failing tests. The fails are on the side of the current master branch and the pulled changes are likely not to interfere with fixing the current failure.