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Add a function to calculate thermal factor (u2) from a dos #161

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granrothge opened this issue Nov 16, 2024 · 0 comments
Open

Add a function to calculate thermal factor (u2) from a dos #161

granrothge opened this issue Nov 16, 2024 · 0 comments

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@granrothge
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As a diagonostic it would be nice to calculate u^2 in addition to the 2W that is currently calculated.
essentially 2W =u^2Q^2

u^2 has the advantage of being Q independent.

I would like an additional function added to src/multiphonon/forward/phonon.py

I think the function would be

def usqcalc(E,dE,g,beta,M):
g0 = gamma0(E, g, beta, dE)
return g0* J2meV * (h_b / A2m) ** 2.0 / 2.0 / (M * amu)

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