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fix(electrostatics): apply slab correction in Ewald and PME - #614
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thanks for catching! in general my hope with #606 is that we can drop replace these electrostatics model's with MLIPops to become backend agnostic. |
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Summary
EwaldModelandPMEModelnow passpbcandslab_correctiontoewald_summationandparticle_mesh_ewald, so states with one non-periodic axis get the slab correction added in nvalchemi-toolkit-ops 0.4.0.pbconly reached the neighbor list. The reciprocal-space sum treated a slab as fully periodic, so energy, forces and stress included the interaction between slab images along the non-periodic axis.Results change for slab states such as
pbc=[True, True, False]. Fully periodic states are unaffected.Found while investigating #606.
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