search

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

CCSD(T) optimisations #37

Closed obackhouse closed 10 months ago

obackhouse commented 10 months ago

I tried to be too tricky with CCSD(T) originally and it ended up horrendously slow and perhaps incorrectly scaling. This PR simplifies the code generation and now scales.

codecov[bot] commented 10 months ago

Codecov Report

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

Comparison is base (6ea4eb1) 98.75% compared to head (90c4ca4) 98.74%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #37 +/- ## ========================================== - Coverage 98.75% 98.74% -0.02% ========================================== Files 72 72 Lines 98422 97500 -922 Branches 846 846 ========================================== - Hits 97197 96275 -922 Misses 1090 1090 Partials 135 135 ``` | [Files](https://app.codecov.io/gh/BoothGroup/ebcc/pull/37?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [ebcc/codegen/GCCSDxTx.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/37?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL0dDQ1NEeFR4LnB5) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RCCSDxTx.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/37?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JDQ1NEeFR4LnB5) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/UCCSDxTx.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/37?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VDQ1NEeFR4LnB5) | `100.00% <ø> (ø)` | | ... and [1 file with indirect coverage changes](https://app.codecov.io/gh/BoothGroup/ebcc/pull/37/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup)

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.