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Boltzmann is not calculated when opt.Method = 'eig' , Exp.Temperature is invalid. #337

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cerium1925 opened this issue May 7, 2024 · 2 comments

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@cerium1925
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For algorithms using general eigenvalue problems, when opt.Method = 'eig', the Boltzmann distribution is not calculated. In fact, there is no relevant calculation code in the original code of resfields_eig. Peak intensity calculation in the Matrix method is complete and includes all factors that may affect peak intensity.

@cerium1925
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Is it possible to leverage the results calculated by opt.Method = 'Matrix' for the Boltzmann distribution, returning Eu and Ev? Naturally, this could be an optional approach.

@stestoll
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We agree that this is missing, but there hasn't been any request for this so far, so it's pretty low priority.

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