Add capability for electrostatics from ML charges

mcaroba / turbogap

The TurboGAP code

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Add capability for electrostatics from ML charges #15

Open max-veit opened 3 months ago

max-veit commented 3 months ago

Builds off the existing framework for local property prediction, and adds on real-space electrostatics using the DSF/Wolf summation for proper convergence.

Rebased from an older branch so some testing is necessary

max-veit commented 2 months ago

Tests to implement:

[ ] Dimer, fixed charges (test DSF functional form)
[ ] Dimer, charge prediction (e.g. NaCl, simple charge model)
[ ] Dimer, full variable charges (test variable-charge gradients, 2b case)
[ ] Realistic but simple test system (e.g. Li@Graphite, to test variable-charge gradients in MB case)