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

StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy

http://easyspin.org

MIT License

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

Open cerium1925 opened 1 month ago

cerium1925 commented 1 month ago

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 commented 1 month ago

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.