UKS LDA Hessian #2992
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UKS LDA Hessian #2992
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Ready for review! @loriab review required before merge, but no rush. This PR is presumably of interest to @maxscheurer, @susilehtola, and @davpoolechem. |
loriab
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jturney
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Description
UKS LDA hessians!
User API & Changelog headlines
Dev notes & details
compute_fock_derivativesandcompute_hessians. Both RKS and UKS need their copy of both functions. All the other machinery is in place.Questions
Checklist
dft-freq-analytic2passingStatus