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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 energy for DFT reference #61

Closed obackhouse closed 1 month ago

obackhouse commented 1 month ago

Resolves #59 . Note density fitting calculations should use gaussian density fitting.

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 76.47059% with 4 lines in your changes missing coverage. Please review.

Project coverage is 98.76%. Comparing base (ff623d0) to head (d341c56). Report is 2 commits behind head on master.

Files Patch % Lines
ebcc/gebcc.py 50.00% 1 Missing and 1 partial :warning:
ebcc/uebcc.py 50.00% 1 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #61 +/- ## ========================================== - Coverage 98.93% 98.76% -0.17% ========================================== Files 81 78 -3 Lines 112626 97586 -15040 Branches 830 658 -172 ========================================== - Hits 111429 96385 -15044 - Misses 1055 1057 +2 - Partials 142 144 +2 ```

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