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

Implements CCSDt #36

Closed obackhouse closed 10 months ago

obackhouse commented 10 months ago

Adds CCSDt, an active space approach where one occupied and one virtual orbital are constrained to be active in the T3 amplitudes.

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 (a33e57c) 98.92%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #36 +/- ## ========================================== + Coverage 98.75% 98.92% +0.16% ========================================== Files 72 75 +3 Lines 98422 113474 +15052 Branches 846 846 ========================================== + Hits 97197 112249 +15052 Misses 1090 1090 Partials 135 135 ``` | [Files](https://app.codecov.io/gh/BoothGroup/ebcc/pull/36?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [ebcc/ansatz.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/36?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9hbnNhdHoucHk=) | `80.76% <ø> (ø)` | | | [ebcc/codegen/GCCSDt.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/36?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL0dDQ1NEdC5weQ==) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RCCSDt.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/36?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JDQ1NEdC5weQ==) | `100.00% <ø> (ø)` | | | [ebcc/codegen/UCCSDt.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/36?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VDQ1NEdC5weQ==) | `100.00% <ø> (ø)` | |

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