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

Density fitting #32

Closed obackhouse closed 10 months ago

obackhouse commented 11 months ago

Adds support for density fitted integrals and some ansatzes specifically for DF.

codecov[bot] commented 11 months ago

Codecov Report

Attention: 837 lines in your changes are missing coverage. Please review.

Comparison is base (0bc10cf) 99.56% compared to head (3c989d7) 98.76%.

:exclamation: Current head 3c989d7 differs from pull request most recent head ed1a064. Consider uploading reports for the commit ed1a064 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #32 +/- ## ========================================== - Coverage 99.56% 98.76% -0.81% ========================================== Files 58 71 +13 Lines 87092 98334 +11242 Branches 821 842 +21 ========================================== + Hits 86713 97119 +10406 - Misses 249 1080 +831 - Partials 130 135 +5 ``` | [Files](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [ebcc/codegen/RDFCC2.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERkNDMi5weQ==) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RDFCCD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERkNDRC5weQ==) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RDFCCSD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERkNDU0QucHk=) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RDFDCD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERkRDRC5weQ==) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RDFDCSD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERkRDU0QucHk=) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/RDFQCISD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1JERlFDSVNELnB5) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/UDFCC2.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VERkNDMi5weQ==) | `100.00% <ø> (ø)` | | | [ebcc/codegen/UDFCCD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VERkNDRC5weQ==) | `100.00% <100.00%> (ø)` | | | [ebcc/codegen/UDFCCSD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VERkNDU0QucHk=) | `100.00% <ø> (ø)` | | | [ebcc/codegen/UDFDCD.py](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-ZWJjYy9jb2RlZ2VuL1VERkRDRC5weQ==) | `100.00% <100.00%> (ø)` | | | ... and [6 more](https://app.codecov.io/gh/BoothGroup/ebcc/pull/32?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | |

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