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UKS LDA Hessian #2992

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Merged
jturney merged 11 commits into from
Jul 14, 2023
Merged

UKS LDA Hessian #2992

jturney merged 11 commits into from
Jul 14, 2023

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@JonathonMisiewicz
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@JonathonMisiewicz JonathonMisiewicz commented Jun 26, 2023 •
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Description

UKS LDA hessians!

User API & Changelog headlines

  • Analytic hessians for unrestricted LDA functionals are now supported.

Dev notes & details

  • UKS LDA hessians pass
  • To support meta hessians, we'll need to update compute_fock_derivatives and compute_hessians. Both RKS and UKS need their copy of both functions. All the other machinery is in place.

Questions

  • @loriab, are the standard suite changes correct? Any docs changes needed?

Checklist

  • dft-freq-analytic2 passing

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.9 milestone Jun 26, 2023
@JonathonMisiewicz JonathonMisiewicz force-pushed the lsda_hessian branch 2 times, most recently from cb125e7 to 8a7afcd Compare June 29, 2023 18:53
@JonathonMisiewicz JonathonMisiewicz marked this pull request as ready for review June 29, 2023 18:53
@JonathonMisiewicz JonathonMisiewicz added feature Extends an existing Psi feature or develops a new one. dft For issues specific to DFT and their many functionals. labels Jun 29, 2023
@JonathonMisiewicz
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JonathonMisiewicz commented Jun 29, 2023 •
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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
loriab approved these changes Jul 2, 2023
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add one commit from JonathonMisiewicz#1 , then lgtm!

@jturney jturney added this pull request to the merge queue Jul 14, 2023
Merged via the queue into psi4:master with commit 2cd33ed Jul 14, 2023
@JonathonMisiewicz JonathonMisiewicz deleted the lsda_hessian branch July 14, 2023 20:06
@loriab loriab mentioned this pull request Aug 11, 2023
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@jturney jturney jturney approved these changes

@loriab loriab loriab approved these changes

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dft For issues specific to DFT and their many functionals. feature Extends an existing Psi feature or develops a new one.

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Psi4 1.9

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@JonathonMisiewicz @jturney @loriab