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Add shorthand for SPW92 functional #2784

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Merged
loriab merged 4 commits into from
Nov 22, 2022
Merged

Add shorthand for SPW92 functional #2784

loriab merged 4 commits into from
Nov 22, 2022

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@susilehtola
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@susilehtola susilehtola commented Nov 20, 2022 •
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Description

Adds shorthand for SPW92 functional. Also removes a spurious citation from SVWN.

User API & Changelog headlines

  • RN 1
  • RN 2

Dev notes & details

  • Calculations can be launched with SPW92.

Questions

  • Can someone add in the test reference energies? I don't have a running version of Psi4...

Checklist

Status

  • Ready for review
  • Ready for merge

@loriab
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loriab commented Nov 21, 2022

Thanks for the fctl. These are the values I generate

E18 = -74.736724053      #TEST
E28 = -74.736724053      #TEST
E38 = -74.387079031      #TEST
E48 = -74.213835345      #TEST

loriab
loriab approved these changes Nov 21, 2022
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Thanks for the functional and cleanup. Here's the citations I'm getting now for the LDA functionals.

   => Composite Functional: SVWN <=

    Slater exchange
    Vosko, Wilk & Nusair (VWN5_RPA)
    P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
    F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
    S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (10.1139/p80-159)

   => Composite Functional: SPW92 <=

    Slater exchange
    Perdew & Wang
    P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108)
    F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281)
    J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (10.1103/PhysRevB.45.13244)

@loriab loriab added this to the Psi4 1.7 milestone Nov 21, 2022
@loriab loriab added the dft For issues specific to DFT and their many functionals. label Nov 21, 2022
@loriab loriab merged commit 811e818 into psi4:master Nov 22, 2022
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@loriab loriab loriab approved these changes

@JonathonMisiewicz JonathonMisiewicz JonathonMisiewicz approved these changes

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dft For issues specific to DFT and their many functionals.

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@susilehtola @loriab @JonathonMisiewicz