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wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses
BSD 3-Clause "New" or "Revised" License
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Add Atomic Partitioning Weight Modifications #68

Open wavefunction91 opened 1 year ago

wavefunction91 commented 1 year ago

Add the following weight partition schemes:

  1. Becke (w/ and w/o atomic size adjustments https://doi.org/10.1063/1.454033
  2. Strattman-Scuseria-Frisch https://doi.org/10.1016/0009-2614(96)00600-8
  3. Laqua-Kussmann-Ochsenfeld https://doi.org/10.1063/1.5049435
  4. Delley https://doi.org/10.1063/1.458452 https://github.com/wavefunction91/IntegratorXX/issues/60
  5. Franchini-Philipsen-Visscher https://doi.org/10.1002/jcc.23323 https://github.com/wavefunction91/IntegratorXX/issues/69