Automatic Density Fitting basis generator #281
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evaleev
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…used anywhere else and is causing symbol duplication
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…ot vector of atoms
…ot vector of atoms
…into kshitij/feature/dfbs_generator
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@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 |
# Conflicts: # tests/hartree-fock/hartree-fock++.cc
…into kshitij/feature/dfbs_generator # Conflicts: # .github/workflows/cmake.yml
evaleev
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… `Engine` with `Braket` for coulomb integrals
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…h graceful switching to inexact arithmetic for large argument values ... this allows to compute SolidHarmonicsCoefficients for arbitrary (in practice) L
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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. |
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