kliff.analyzers.fisher¶

class kliff.analyzers.fisher.Fisher(calculator)[source]¶

Fisher information matrix.

Compute the Fisher information according to

..math::: I_{ij} = sum_m frac{partial bm f_m}{partial theta_i} cdot frac{partial bm f_m}{partial theta_j}

where $f_m$ are the forces on atoms in configuration $m$ , $\theta_i$ is the ith model parameter. Derivatives are computed numerically using Ridders’ algorithm: https://en.wikipedia.org/wiki/Ridders%27_method

Parameters:: calculator – A calculator object.

run(verbose=1)[source]¶

Compute the Fisher information matrix and the standard deviation.

Parameters:

verbose (int) – If 0, do not write out to file; if 1, write to a file named analysis_Fisher_info_matrix.txt.

Returns:

I (2D array, shape(N, N)) – Fisher information matrix, where N is the number of parameters.
I_stdev (2D array, shape(N, N)) – Standard deviation of Fisher information matrix, where N is the number of parameters.