alternate sss L2 options plus test fixes. bump dkh #2949

loriab · 2023-05-03T06:20:56Z

Description

This is for after #2861

Add option psi4_SHGAUSS_ORDERING to use sss (all CCA standard orderings internally). expert only! all tests will pass (this pulls over Andy Simmonett's fchk fix from change solid harmonic ordering from gaussian to standard #2537) except mints3, and this adds alternate refs for that, too. This by no means means that all exported formats are safe -- only the ones we test :-)
Uses a new commit for dkh that has some build updates. also passes it blas that it uses and I apparently missed before.

closes #2537

Tests added for any new features
All or relevant fraction of full tests run These changes fixed all test on a different branch

loriab added this to the Psi4 1.8 milestone May 3, 2023

loriab marked this pull request as draft May 3, 2023 06:21

jturney approved these changes May 5, 2023

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maxscheurer approved these changes May 8, 2023

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loriab added 2 commits May 8, 2023 21:39

alternate sss L2 options plus test fixes. bump dkh

bc28b7e

fix docs build

8573e40

loriab force-pushed the full_cf_iter_2 branch from 6e2edb0 to 8573e40 Compare May 9, 2023 01:45

loriab marked this pull request as ready for review May 9, 2023 01:45

loriab enabled auto-merge May 9, 2023 01:46

loriab added this pull request to the merge queue May 9, 2023

Merged via the queue into psi4:master with commit 154d5af May 9, 2023