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| description | authors |
|---|---|
| How to fit the anharmonic part of a model in multibinit | AM,ACGC |
This page gives hints on how to fit the anharmonic part of a model in multibinit.
Introduction
The fit process implemented in multibinit is based on cite:Escorihuela-Sayalero2017. The fit process of multibinit contains two main options:
- Generate the list of symmetry-adapted terms
- Select the best coefficients in the list with the fit process
In the first option, multibinit will generate a set of coefficients only if multibinit:fit_generateCoeff is set to one. This generation is mainly parametrized by multibinit:fit_rangePower and multibinit:fit_cutoff. You can avoid the generation by providing a list of coefficients with the model_anharmonic.XML file (see help:multibinit).
Then, the fit process will select the coefficients one by one up to multibinit:fit_ncoeff according to the procedure details in cite:Escorihuela-Sayalero2017. This process requires to provide the training_set_HIST.nc list file (see help:multibinit)
Tutorials
The tutorial:lattice_model explains how to build a lattice model and to run a dynamics.
Related Input Variables
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Selected Input Files
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