AbstractLiveSets

AbstractLiveSets

Module for defining the livesets, which are collections of walkers that are used in the sampling schemes.

struct LJAtomWalkers <: AtomWalkers

The LJAtomWalkers struct represents a collection of atom walkers that interact with each other using the Lennard-Jones potential.

Fields

• walkers::Vector{AtomWalker{C}}: A vector of atom walkers, where C is the number of components.
• lj_potential::LennardJonesParametersSets: The Lennard-Jones potential parameters. See LennardJonesParametersSets.

Constructor

• LJAtomWalkers(walkers::Vector{AtomWalker{C}}, lj_potential::LennardJonesParametersSets; assign_energy=true): Constructs a new LJAtomWalkers object with the given walkers and Lennard-Jones potential parameters. If assign_energy=true, the energy of each walker is assigned using the Lennard-Jones potential.

struct LatticeGasWalkers <: LatticeWalkers

The LatticeGasWalkers struct represents a collection of lattice walkers for a lattice gas system. It is a subtype of LatticeWalkers.

Fields

• walkers::Vector{LatticeWalker{C}}: A vector of lattice walkers.
• hamiltonian::LatticeGasHamiltonian: The lattice gas Hamiltonian associated with the walkers.

Constructors

• LatticeGasWalkers(walkers::Vector{LatticeWalker{C}}, hamiltonian::LatticeGasHamiltonian; assign_energy=true, perturb_energy::Float64=0.0): Constructs a new LatticeGasWalkers object with the given walkers and Hamiltonian. If assign_energy is true, the energy of each walker is assigned using the provided Hamiltonian. The optional perturb_energy parameter can be used to add a small perturbation to the assigned energy.

assign_energy!(walker::AtomWalker, lj::LennardJonesParametersSets)

Assigns the energy to the given walker using the Lennard-Jones parameters lj.

Arguments

• walker::AtomWalker: The walker object to assign the energy to.
• lj::LennardJonesParametersSets: The Lennard-Jones parameters.

Returns

• walker::AtomWalker: The walker object with the assigned energy.

assign_energy!(walker::LatticeWalker{C}, hamiltonian::LatticeGasHamiltonian; perturb_energy::Float64=0.0)

Assigns energy to the given walker based on the hamiltonian. If perturb_energy is non-zero, a small random perturbation is added to the energy.

Arguments

• walker::LatticeWalker{C}: The walker to assign energy to.
• hamiltonian::LatticeGasHamiltonian: The Hamiltonian used to calculate the energy.
• perturb_energy::Float64=0.0: The amount of random perturbation to add to the energy.

Returns

• walker::LatticeWalker{C}: The walker with the assigned energy.

assign_frozen_energy!(walker::AtomWalker, lj::LennardJonesParametersSets)

Assigns the frozen energy to the given walker using the Lennard-Jones parameters lj.

Arguments

• walker::AtomWalker: The walker object to assign the energy to.
• lj::LennardJonesParametersSets: The Lennard-Jones parameters.

Returns

• walker::AtomWalker: The walker object with the assigned energy.