qclab.tasks.initialization_tasks

This module contains the tasks that initialize quantities in the state and parameters objects.

These are typically used in the initialization recipe of the algorithm object.

Functions

copy_in_state(sim, state, parameters, **kwargs)	Creates a copy of a quantity in the state object.
initialize_active_surface(sim, state, ...)	Initializes the active surface, active surface index, and initial active surface index for FSSH.
initialize_branch_seeds(sim, state, ...)	Converts seeds into branch seeds for deterministic surface hopping.
initialize_dm_adb_0_fssh(sim, state, ...)	Initializes the initial adiabatic density matrix for FSSH.
initialize_norm_factor(sim, state, ...)	Assigns the normalization factor to the state object.
initialize_random_values_fssh(sim, state, ...)	Initializes a set of random numbers using the trajectory seeds for FSSH.
initialize_variable_objects(sim, state, ...)	Populates the parameter and state objects with variables in the sim.initial_state object.
initialize_z(sim, state, parameters, **kwargs)	Initializes the classical coordinate by using the init_classical function from the model object.
initialize_z_mcmc(sim, state, parameters, ...)	Initializes classical coordinates according to Boltzmann statistics using Markov- Chain Monte Carlo with a Metropolis-Hastings algorithm.