BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
33 stars 8 forks source link

Adds EwDMET bath #61

Closed maxnus closed 2 years ago

maxnus commented 2 years ago

Reimplements EwDMET bath for RHF. Use as bath_options=dict(bathtype='ewdmet', order=2, threshold=1e-8)

codecov-commenter commented 2 years ago

Codecov Report

Base: 67.32% // Head: 67.31% // Decreases project coverage by -0.00% :warning:

Coverage data is based on head (65e4f6b) compared to base (bf5da7e). Patch coverage: 20.51% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #61 +/- ## ========================================== - Coverage 67.32% 67.31% -0.01% ========================================== Files 108 108 Lines 16406 16403 -3 Branches 2386 2329 -57 ========================================== - Hits 11045 11042 -3 - Misses 4701 4705 +4 + Partials 660 656 -4 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/61?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/core/qemb/qemb.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvcWVtYi5weQ==) | `67.75% <ø> (ø)` | | | [vayesta/core/qemb/fragment.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvZnJhZ21lbnQucHk=) | `75.60% <20.00%> (-1.00%)` | :arrow_down: | | [vayesta/core/bath/ewdmet.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL2JhdGgvZXdkbWV0LnB5) | `26.53% <20.68%> (+4.11%)` | :arrow_up: | | [vayesta/solver/solver.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvc29sdmVyLnB5) | `51.48% <0.00%> (-0.50%)` | :arrow_down: | | [vayesta/ewf/ewf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ld2YvZXdmLnB5) | `64.25% <0.00%> (-0.24%)` | :arrow_down: | | [vayesta/core/vlog.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3Zsb2cucHk=) | `81.10% <0.00%> (-0.15%)` | :arrow_down: | | [vayesta/mpi/rma.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvcm1hLnB5) | `28.66% <0.00%> (ø)` | | | [vayesta/misc/cubefile.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9taXNjL2N1YmVmaWxlLnB5) | `21.62% <0.00%> (ø)` | | | [vayesta/mpi/interface.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvaW50ZXJmYWNlLnB5) | `40.00% <0.00%> (ø)` | | | ... and [1 more](https://codecov.io/gh/BoothGroup/Vayesta/pull/61/diff?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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