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ExpHP / rsp2

phonons in rust
Apache License 2.0
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Does drift occur during minimization? #59

Closed ExpHP closed 5 years ago

ExpHP commented 6 years ago

It occurred to me that overall drift of the structure could be occurring during minimization, making the direction in state-space (and thus the definition of alpha and beta) less meaningful.

The easy and obvious fix, if I ever want to bother with it, is to fix a single atom.

ExpHP commented 5 years ago

In the time since this issue was made, automatic drift cancellation was added and then removed. The idea interacts awkwardly with normalization of the direction vector during CG. If support for fixing one atom is desired in the future, it can be added, simple as that.