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save rcut and Ls in orbitals init using pyscf's eval_gto #369

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merged 1 commit into from
Dec 15, 2022

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willwheelera
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We previously implemented this separately from PySCF; now PySCF (as of v. 2.0.1) takes rcut and Ls as kwargs to eval_gto, so we can put this back. Some profiling tests showed more than a 2x speedup on a test with CaCuO2.

This PR

  1. removes the outdated file pbc_eval_gto.py;
  2. saves the parameters rcut and Ls in orbitals.py using PySCF functions directly.

@lkwagner lkwagner merged commit 49dd962 into WagnerGroup:master Dec 15, 2022
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