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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

MP2 DMs and EOM #76

Closed obackhouse closed 3 weeks ago

obackhouse commented 3 weeks ago

Adds

Also disables EE-UEOM, i think i oversimplified the spin integration here which is super tricky

codecov[bot] commented 3 weeks ago

Codecov Report

Attention: Patch coverage is 71.44638% with 229 lines in your changes missing coverage. Please review.

Project coverage is 96.51%. Comparing base (68edb21) to head (4c2747b). Report is 18 commits behind head on master.

Files Patch % Lines
ebcc/codegen/UMP2.py 64.57% 130 Missing :warning:
ebcc/codegen/GMP2.py 40.65% 73 Missing :warning:
ebcc/eom/ueom.py 63.15% 14 Missing :warning:
ebcc/eom/reom.py 66.66% 11 Missing :warning:
ebcc/core/ansatz.py 96.66% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #76 +/- ## ========================================== - Coverage 98.12% 96.51% -1.61% ========================================== Files 88 88 Lines 98389 97812 -577 Branches 670 833 +163 ========================================== - Hits 96541 94403 -2138 - Misses 1675 3239 +1564 + Partials 173 170 -3 ```

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