BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
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UHF on the 1D Hubbard model #82

Closed cjcscott closed 1 year ago

cjcscott commented 1 year ago

This allows UHF calculations to be run on the 1D Hubbard model, where previously this resulting in an error when generating the initial guess density. This also updates various aspects of testing for Hubbard models while I was in there. Specifically

codecov-commenter commented 1 year ago

Codecov Report

Patch coverage: 52.94% and project coverage change: +0.15 :tada:

Comparison is base (bdb5622) 68.86% compared to head (05f84a6) 69.02%.

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Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #82 +/- ## ========================================== + Coverage 68.86% 69.02% +0.15% ========================================== Files 119 119 Lines 16854 16867 +13 Branches 2463 2466 +3 ========================================== + Hits 11607 11642 +35 + Misses 4531 4512 -19 + Partials 716 713 -3 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/82?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/lattmod/latt.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/82?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9sYXR0bW9kL2xhdHQucHk=) | `83.74% <52.94%> (+4.85%)` | :arrow_up: | ... and [5 files with indirect coverage changes](https://codecov.io/gh/BoothGroup/Vayesta/pull/82/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup)

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