BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
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Refactors SCMF UHF code #134

Closed maxnus closed 1 year ago

maxnus commented 1 year ago

This is to reduce code duplication in the UHF versions of SCMF, which now calls the RHF update twice.

Together with #133 this addresses #132 for the UHF case

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 80.95% and project coverage change: -0.05% :warning:

Comparison is base (56248bb) 71.58% compared to head (dbb970f) 71.53%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #134 +/- ## ========================================== - Coverage 71.58% 71.53% -0.05% ========================================== Files 152 152 Lines 20194 20152 -42 Branches 3336 3343 +7 ========================================== - Hits 14455 14415 -40 + Misses 4909 4904 -5 - Partials 830 833 +3 ``` | [Files Changed](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/134?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/core/scmf/brueckner.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/134?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3NjbWYvYnJ1ZWNrbmVyLnB5) | `81.81% <75.00%> (ø)` | | | [vayesta/core/scmf/pdmet.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/134?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3NjbWYvcGRtZXQucHk=) | `73.13% <86.20%> (-8.45%)` | :arrow_down: | | [vayesta/core/scmf/scmf.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/134?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3NjbWYvc2NtZi5weQ==) | `91.56% <100.00%> (ø)` | |

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abhishekkhedkar09 commented 1 year ago

I tested, and both #133 and this one fixed the issue and passed the regression test. we can merge!