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Merged
merged 1 commit into from
Feb 10, 2023
Merged

Lots of DFT Commenting #2863

merged 1 commit into from
Feb 10, 2023

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JonathonMisiewicz
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@JonathonMisiewicz JonathonMisiewicz commented Jan 27, 2023 •
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Dev notes & details

  • Revamp comments of compute_V, compute_Vx up to GGA and compute_gradient up to LDA
  • I wrote equations for the UKS case and provided guidelines for how to derive the RKS from that.
  • The way to review this one is to ask can I understand where these equations come from and what this code is doing?
  • Independent of UKS-GGA: TDDFT and Stability Analysis #2849, but I can't do any more DFT work until both that PR and this one are in

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added cleanup For issues where the goal is to make Psi4 a little cleaner. dft For issues specific to DFT and their many functionals. labels Jan 27, 2023
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.8 milestone Jan 27, 2023
@JonathonMisiewicz JonathonMisiewicz merged commit adc75e9 into psi4:master Feb 10, 2023
@JonathonMisiewicz JonathonMisiewicz deleted the save_gga branch February 10, 2023 19:29
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@loriab loriab loriab approved these changes

@zachglick zachglick zachglick approved these changes

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cleanup For issues where the goal is to make Psi4 a little cleaner. dft For issues specific to DFT and their many functionals.
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@JonathonMisiewicz @loriab @zachglick