DynamicsOutputs

DynamicsOutputs

Defines a set of functions that can be used to calculate outputs for dynamics simulations.

Output a 1 if the molecule has dissociated, 0 otherwise.

Output the vibrational and rotational quantum numbers of the final image.

Output a ComponentVector with fields reflection and transmission containing the probability of the outcome. Each index in the arrays refers to the adiabatic state.

OutputAdiabaticPopulation(sol, i)

Output the adiabatic population at each timestep during the trajectory.

OutputCentroidPosition(sol, i)

Output the position of the ring polymer centroid at each timestep during the trajectory.

OutputCentroidVelocity(sol, i)

Output the velocity of the ring polymer centroid at each timestep during the trajectory.

OutputDiabaticPopulation(sol, i)

Output the diabatic population at each timestep during the trajectory.

OutputDiscreteState(sol, i)

Output the discrete state variable at each timestep during the trajectory. This is used for surface hopping simulations and returns the variable that determines the currently occupied adiabatic state.

Requires that the dynamics variable has a field state.

Use OutputDiabaticPopulation or OutputAdiabaticPopulation to get the population estimators.

OutputDynamicsVariables(sol, i)

Output all of the dynamics variables at each timestep during the trajectory.

Output the end point of each trajectory.

Output the first point of each trajectory in DynamicsVariables format. (Useful when using distributions for initial conditions.)

OutputKineticEnergy(sol, i)

Evaluate the classical kinetic energy at each timestep during the trajectory.

OutputMappingMomentum(sol, i)

Output the momentum mapping variable at each timestep during the trajectory.

OutputMappingPosition(sol, i)

Output the position mapping variables at each timestep during the trajectory.

OutputPosition(sol, i)

Output the position at each timestep during the trajectory.

OutputPotentialEnergy(sol, i)

Output the adiabatic potential energy at each timestep during the trajectory.

OutputQuantumSubsystem(sol, i)

Output the quantum subsystem at each timestep during the trajectory. Usually this will refer to a wavefunction or density matrix but will depend on the particular dynamics method.

Output the total number of surface hops during the trajectory

OutputTotalAdiabaticPopulation(sol, i)

Output the total adiabatic population at each timestep during the trajectory.

OutputTotalDiabaticPopulation(sol, i)

Output the total diabatic population at eah timestep during the trajectory.

OutputTotalEnergy(sol, i)

Evaluate the classical Hamiltonian at each timestep during the trajectory.

OutputVelocity(sol, i)

Output the velocity at each timestep during the trajectory.