[WIP] Adding Ewald+SPME longrange force solvers#24
[WIP] Adding Ewald+SPME longrange force solvers#24sfogerty wants to merge 181 commits intoECP-copa:masterfrom
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Still WIP. I hope to get the basics laid out, and have everything successfully build before asking for some review. |
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Let me know when you want me to look through this in detail. At first glance, you can remove the ExaMiniMD license from the new files you've added, consider a separate folder for longrange_force_types, and make sure using longrange is fully optional. The other thing to consider is deriving the longrange classes from Force, rather than a new base. We could share the neighbor list and energy compute more easily that way |
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Here's what I noticed in a first pass; mainly I'd like to separate the force compute and the comm, potentially the energy and the force. Getting all of this simplified should make the mesh methods much easier
Add example file for NaCl
Creating a new longrange force class, derived from the Force class.
Both Ewald and smooth particle mesh Ewald (SPME) are included - note that the Ewald Sum does not use any FFTs or meshes, only SPME.
Closes #25