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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add poisson-boltzmann to the SCRF #450

Closed Gabrielgerez closed 6 months ago

Gabrielgerez commented 1 year ago

Here I have added the alternative to solve the 1:1 Poisson-Boltzmann equation as a part of the SCRF procedure. Right now the parameters are hardcoded but will soon make them user-determined.

codecov[bot] commented 11 months ago

Codecov Report

Attention: 10 lines in your changes are missing coverage. Please review.

Comparison is base (b94438c) 70.31% compared to head (1238bd9) 70.54%.

Files Patch % Lines
src/driver.cpp 73.07% 7 Missing :warning:
src/environment/Cavity.h 0.00% 2 Missing :warning:
src/qmoperators/two_electron/ReactionPotential.h 50.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #450 +/- ## ========================================== + Coverage 70.31% 70.54% +0.22% ========================================== Files 190 195 +5 Lines 15308 15446 +138 ========================================== + Hits 10764 10896 +132 - Misses 4544 4550 +6 ```

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