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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Automatic Density Fitting basis generator #281

Closed kshitij-05 closed 4 months ago

evaleev commented 7 months ago

@kshitij-05 rebase against master and apply formatting to new files in this PR as described in https://github.com/evaleev/libint/wiki/Contributor-Guide

evaleev commented 5 months ago

@loriab looks like setuptools in miniconda is busted all of a sudden??? https://github.com/evaleev/libint/actions/runs/7656849408/job/20868369014?pr=281#step:10:55

loriab commented 5 months ago

@loriab looks like setuptools in miniconda is busted all of a sudden??? https://github.com/evaleev/libint/actions/runs/7656849408/job/20868369014?pr=281#step:10:55

yes, it's the newest setuptools plus pylibint having no version as indep project. fixed by https://github.com/evaleev/libint/pull/319

susilehtola commented 4 months ago

I was alerted to this feature by @JonathonMisiewicz on Psi4 slack.

Note that slightly more compact sets can be produced by trying out some random iterations; this is what my reference implementation in ERKALE does. I would also like to draw your attention to my newer work in J. Chem. Theory Comput. 19, 6242 (2023), where I show that the automatically generated sets can be significantly contracted without losing accuracy. In addition, for straightforward ground state total energy calculations, one can throw out the high-angular momentum functions.