quantity.observables.init_linear_traj_mean_fn

init_linear_traj_mean_fn(quantity_key)

Initializes the linear approximation of an observable average.

This function approximates ensemble averages of instantaneous quantities for a perturbed ensemble based on a cumulant expansion [1].

[1]

Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti; _Uncertainty estimation for molecular dynamics and sampling._ J. Chem. Phys. 21 February 2021; 154 (7): 074102. https://doi.org/10.1063/5.0036522

Parameters:

quantity_key – Key referencing the quantity in the computed snapshots.

Return type:

TrajFn

Returns:

Returns a function to approximate a perturbed ensemble average when given a dictionary of snapshots and weights.