Linear response with solvent #471
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Additional details and impacted files@@ Coverage Diff @@
## master #471 +/- ##
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+ Coverage 69.25% 69.90% +0.65%
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Files 181 186 +5
Lines 14977 15025 +48
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+ Hits 10372 10503 +131
+ Misses 4605 4522 -83 ☔ View full report in Codecov by Sentry. |
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After fixing a bug with handling of default radii (I opened a separate PR with just that fix) everything, nonequilibrium solvation included, seems to run smoothly and match up with GTO results from G16. I need to add a couple of tests and then it's good to go. |
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In preparation for the computation of the response terms, we make ReactionPotential abstract and add subclass ReactionPotentialD1 to deal with one single set of orbitals.
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Gabrielgerez
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Gabrielgerez
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gitpeterwind
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* Use C++17
* Use std::tie to unpack tuple return value
* Remove some cruft from Cavity and Permittivity
* SCRF deals in densities only, not orbitals
* Refactor Reaction{Potential,Operator} following Coulomb example
In preparation for the computation of the response terms, we make ReactionPotential abstract and add
subclass ReactionPotentialD1 to deal with one single set of orbitals.
* Modify input to accept static and dynamic permittivities
* Handle nonequilibrium solvation more gracefully
* Sign change was necessary
* Update input parser
* Small fixes to include order
* Rename section for permittivity outside
* Add tests
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Rehash of #456