Skip to content

Add ao_f12g12() and ao_double_commutator() for a quadruplet of bases - #2987

Merged
jturney merged 2 commits into
psi4:masterfrom
konpat:f12
Jun 22, 2023
Merged

jturney merged 2 commits into
psi4:masterfrom
konpat:f12

Conversation

@konpat

@konpat konpat commented Jun 14, 2023

Copy link
Copy Markdown
Contributor

Description

A small addition needed for an F12 code to work Python-side. Adds the ability to call

ao_f12g12(exp_coeff, Basis1, Basis2, Basis3, Basis4)
ao_double_commutator(exp_coeff, Basis1, Basis2, Basis3, Basis4)

with an arbitrary combination of 4 bases (some combinations require SCREENING == 'NONE' - see #2973). The other kinds of F12 integrals, e.g. ao_f12(), already have this functionality and just the two above types were missing.

Dev notes & details

This minor PR should be completely orthogonal to the recent PRs from @EricaCMitchell. All of these PRs will be needed for the upcoming F12 codes.

Checklist

  • Tests added for any new features
  • [All or relevant fraction of full tests run] ctest -L quick passes with no errors

Status

  • Ready for review
  • Ready for merge

@loriab loriab added this to the Psi4 1.9 milestone Jun 17, 2023
@loriab loriab added the libmints For things that are wrong with libmints (but not wavefunction). label Jun 17, 2023
@jturney
jturney enabled auto-merge June 22, 2023 15:07
@jturney
jturney added this pull request to the merge queue Jun 22, 2023
Merged via the queue into psi4:master with commit aecf6e9 Jun 22, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

libmints For things that are wrong with libmints (but not wavefunction).

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants