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BoothGroup / ebcc

Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
https://boothgroup.github.io/ebcc/
MIT License
11 stars 2 forks source link

Fix UCCSDt #39

Closed obackhouse closed 9 months ago

obackhouse commented 9 months ago

Addresses #38.

ghb24 commented 9 months ago

Amazing - thanks Ollie. Will be super interesting to try out, and we’ll let you know how we get on. On a related note (and not wanting to always be chasing the next thing), but now with t and t’ autogen working, what is the likelihood of tq/ t’q’ being possible to generate?

codecov[bot] commented 9 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (ff52401) 98.90% compared to head (cec2afd) 98.90%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #39 +/- ## ======================================= Coverage 98.90% 98.90% ======================================= Files 75 75 Lines 112552 112552 Branches 846 846 ======================================= Hits 111325 111325 Misses 1091 1091 Partials 136 136 ```

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obackhouse commented 9 months ago

Amazing - thanks Ollie. Will be super interesting to try out, and we’ll let you know how we get on. On a related note (and not wanting to always be chasing the next thing), but now with t and t’ autogen working, what is the likelihood of tq/ t’q’ being possible to generate?

Aside from the generation and subsequent calculation cost of tq/t'q', it's much less straightforward for the RHF case, since the spin integration for RHF requires projection down onto 2 spin cases for T4 rather than just 1 case for T1, T2, T3. I'll see what I can do though, I'm sure it's doable.