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[WIP] Adding Ewald+SPME longrange force solvers #24

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@sfogerty sfogerty commented Nov 26, 2019

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

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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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streeve commented Nov 26, 2019

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

src/longrange_force_types/force_ewald_cabana_neigh.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
src/types.h Outdated Show resolved Hide resolved
src/longrange_force_types/force_ewald_cabana_neigh_impl.h Outdated Show resolved Hide resolved
@sfogerty sfogerty changed the title [WIP] Adding Ewald longrange force solver [WIP] Adding Ewald+SPME longrange force solvers Dec 11, 2019
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Add long range forces
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