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Description

Adds a function to create a polarized (UKS) version of an unpolarized (RKS) functional. Needed for #2885. We can build the triplet derivatives only by taking combinations of the UKS derivatives. We can't just take single-spin-channel derivatives, as RKS can.

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  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added the dft For issues specific to DFT and their many functionals. label Feb 25, 2023
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.8 milestone Feb 25, 2023
@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Feb 25, 2023
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@JonathonMisiewicz JonathonMisiewicz merged commit 27d06ac into psi4:master Feb 26, 2023
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dft For issues specific to DFT and their many functionals.

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3 participants