Estimators

NQCDynamics.Estimators — Module

Estimators

Functions for computing thermal expectation values as ensemble averages.

NQCDynamics.Estimators.adiabatic_population — Function

adiabatic_population

NQCDynamics.Estimators.diabatic_population — Function

diabatic_population

NQCDynamics.Estimators.kinetic_energy — Method

kinetic_energy(sim, u)

NQCDynamics.Estimators.potential_energy — Method

potential_energy(sim, u)

NQCDynamics.Estimators.radius_of_gyration — Method

radius_of_gyration(sim, r)

NQCDynamics.Estimators.total_energy — Method

total_energy(sim, u)

NQCDynamics.Estimators.@estimate — Macro

@estimate f(simulation, vector)

Evaluate f(simulation, vector[i]) for all i and return the average.

Can be used for any function defined in Estimators.jl.