ExpHP / rsp2

phonons in rust
Apache License 2.0
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sparse solver shouldn't need to make a supercell #83

Closed ExpHP closed 5 years ago

ExpHP commented 5 years ago

The reason why Phonopy needs to make a supercell is because it takes atomic forces as input for each displacement. However, rsp2 now has the concept of bond forces.

Force constants calculation should use bond forces, and there could be a helper type for using a supercell to obtain bond forces from a potential that only provides atomic forces.

ExpHP commented 5 years ago

Triage: Currently irrelevant because rsp2 never even computes phonons away from the gamma point anymore.

ExpHP commented 4 years ago

Addendum: IIRC, I also later discovered that a supercell is still, in fact, necessary, even when using bond forces, but I don't recall why. (I was hoping to find that explanation here...)


Edit: I think I might remember what it is, and it basically just boils down to the following: