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commented
1 year ago Codecov Report
Patch coverage: 22.09% and project coverage change: -0.23 :warning:
Comparison is base (
ed2f91f) 72.12% compared to head (a2ca460) 71.89%.
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Additional details and impacted files
```diff @@ Coverage Diff @@ ## master #93 +/- ## ========================================== - Coverage 72.12% 71.89% -0.23% ========================================== Files 138 138 Lines 18476 18561 +85 Branches 2578 2592 +14 ========================================== + Hits 13325 13344 +19 - Misses 4420 4485 +65 - Partials 731 732 +1 ``` | [Impacted Files](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/core/types/wf/fci.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL3dmL2ZjaS5weQ==) | `66.95% <17.39%> (-12.53%)` | :arrow_down: | | [vayesta/solver/fci.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvZmNpLnB5) | `74.11% <33.33%> (-8.74%)` | :arrow_down: | | [vayesta/core/qemb/scrcoulomb.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvc2NyY291bG9tYi5weQ==) | `72.88% <100.00%> (ø)` | | | [vayesta/solver/hamiltonian.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvaGFtaWx0b25pYW4ucHk=) | `82.07% <100.00%> (+0.03%)` | :arrow_up: | ... and [2 files with indirect coverage changes](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/93/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup):umbrella: View full report in Codecov by Sentry.
:loudspeaker: Do you have feedback about the report comment? Let us know in this issue.
This updates the UFCI solver to support clusters with different numbers of orbitals within the alpha and beta spin channels. This makes use of the dummy orbital construction contained within #92. However, implementation was complicated by the fact that neither pyscf's FCI and CASCI functionality support having different numbers of active orbitals in different spin channels, and that we use the associated FCI functions as a backend when calculating wavefunction properties within
UFCI_WaveFunction.To get around this, this PR implements an object
UFCI_WaveFunction_w_dummywhich represents a UFCI wavefunction with differing numbers of orbitals in the different spin channels via the wavefunction padded with dummy orbitals. These dummy orbitals are traced out of any expectation values before returning them, allowing us to avoid implementing a CI solver for this specific case. One this is done implementation of the actual solver is straightforward.I think this is a reasonable, if slightly odd, approach but I thought it worth discussing separately to #92 for the sake of making sure others agree.
(Test failures are due to final commits of #92 not yet being incorporated into this branch; once that PR is stable I'll update this branch)