ExpHP / rsp2

phonons in rust
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Acousticness definition wrong for multiple atom types #120

Open ExpHP opened 3 years ago

ExpHP commented 3 years ago

In MoS2 we're seeing a sum of acousticness > 3. Acousticness should project the eigenvectors onto the acoustic kets, rather than projecting the renormalized directions onto the acoustic directions. (the renormalization bit in hindsight makes us lose the orthonormality of the eigenvectors, which can explain the sum > 3)