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@susilehtola susilehtola commented Jul 25, 2022

Description

This PR removes the hardcoded list of functionals that contain omega and allows setting omega for any Libxc functional that contains it.

Solves an issue described in #2641.

Todos

  • Omega can be set for any functional

Questions

  • Question1

Checklist

Status

  • Ready for review
  • Ready for merge

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@loriab loriab left a comment

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lgtm, thanks!

@loriab loriab added external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC... dft For issues specific to DFT and their many functionals. labels Jul 27, 2022
@loriab loriab added this to the Psi4 1.7 milestone Jul 27, 2022
@loriab loriab merged commit 83f5a26 into psi4:master Jul 27, 2022
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dft For issues specific to DFT and their many functionals. external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC...
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4 participants