Code

Linear response with solvent#471

Code

Merged

robertodr merged 20 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom robertodr:pcm-terms-responserobertodr/mrchem:pcm-terms-responseCopy head branch name to clipboardNov 24, 2023

+2,382-257

Commits

Commits on Nov 21, 2023

• Use C++17

  robertodr

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  3424544

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• Use std::tie to unpack tuple return value

  robertodr

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  46f5d28

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• Remove some cruft from Cavity and Permittivity

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  adfef81

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• SCRF deals in densities only, not orbitals

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  f469f0c

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• Refactor Reaction{Potential,Operator} following Coulomb example

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  7eb8830

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• Modify input to accept static and dynamic permittivities

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  dd09d83

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• PCM response terms compile

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  6f5f3d9

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• Handle nonequilibrium solvation more gracefully

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  2ad814b

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• Small clean up

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  0e70bd5

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• Sign change was necessary

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  10daf7e

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• Convert default radii to bohr when input units are not angstrom

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  83e1378

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• Update input parser

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  2f17eb8

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• Small fixes to include order

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Commits on Nov 22, 2023

• Post-rebase fixes

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  c5eb726

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• Another post-rebase fix

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  3c3d2e3

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• Rename section for permittivity outside

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Commits on Nov 23, 2023

• Add tests

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• Ignore output files under tests and subfolders

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  a315f0d

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• Fix li_solv test

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Commits on Nov 24, 2023

• Update .gitignore

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