EnergyEval

EnergyEval

Module for evaluating energy-related quantities for a system.

frozen_energy(at::AbstractSystem, lj::LJParameters, list_num_par::Vector{Int}, frozen::Vector{Bool})

Calculate the energy of the frozen particles in the system using a single Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the frozen particles. Since the frozen particles do not move, the energy is typically only calculated once for a given system.

Arguments

• at::AbstractSystem: The system for which the energy is calculated.
• lj::LJParameters: The Lennard-Jones parameters.
• list_num_par::Vector{Int}: The number of particles in each component.
• frozen::Vector{Bool}: A vector indicating whether each component is frozen.

Returns

• energy: The energy of the frozen particles in the system.

frozen_energy(at::AbstractSystem, ljs::CompositeLJParameters{C}, list_num_par::Vector{Int}, frozen::Vector{Bool})

Calculate the energy of the frozen particles in the system using a composite Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the frozen particles. Since the frozen particles do not move, the energy is typically only calculated once for a given system.

Arguments

• at::AbstractSystem: The system for which the energy is calculated.
• ljs::CompositeLJParameters{C}: The composite Lennard-Jones parameters.
• list_num_par::Vector{Int}: The number of particles in each component.
• frozen::Vector{Bool}: A vector indicating whether each component is frozen.

Returns

• energy: The energy of the frozen particles in the system.

inter_component_energy(at1::AbstractSystem, at2::AbstractSystem, lj::LJParameters)

Compute the energy between two components of a system using the Lennard-Jones potential.

Arguments

• at1::AbstractSystem: The first component of the system.
• at2::AbstractSystem: The second component of the system.
• lj::LJParameters: The Lennard-Jones parameters.

Returns

• energy: The energy between the two components.

inter_component_energy(lattice1::Vector{Bool}, lattice2::Vector{Bool}, lattice_neighbors::Vector{Vector{Vector{Int64}}}, h::GenericLatticeHamiltonian{N,U})

Compute the interaction energy between two lattice configurations using the Hamiltonian parameters.

Arguments

• lattice1::Vector{Bool}: The first lattice configuration.
• lattice2::Vector{Bool}: The second lattice configuration.
• lattice_neighbors::Vector{Vector{Vector{Int64}}}: The lattice neighbor list.
• h::GenericLatticeHamiltonian{N,U}: The generic lattice Hamiltonian parameters.

Returns

• e_interaction::U: The interaction energy between the two lattice configurations.

interacting_energy(at::AbstractSystem, lj::LJParameters, list_num_par::Vector{Int}, frozen::Vector{Bool})

Calculate the energy from interactions between free-free and free-frozen particles using the Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the free particles.

Arguments

• at::AbstractSystem: The system for which the energy is calculated.
• lj::LJParameters: The Lennard-Jones parameters.
• list_num_par::Vector{Int}: The number of particles in each component.
• frozen::Vector{Bool}: A vector indicating whether each component is frozen.

Returns

• energy: The energy from interactions between particles.

interacting_energy(at::AbstractSystem, lj::LJParameters)

Calculate the energy from interactions between particles using the Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the free particles.

Arguments

• at::AbstractSystem: The system for which the energy is calculated.
• lj::LJParameters: The Lennard-Jones parameters.

Returns

• energy: The energy from interactions between particles.

interacting_energy(at::AbstractSystem, ljs::CompositeLJParameters{C}, list_num_par::Vector{Int}, frozen::Vector{Bool})

Calculate the energy from interactions between free-free and free-frozen particles using the Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the free particles.

Arguments

• at::AbstractSystem: The system for which the energy is calculated.
• ljs::CompositeLJParameters{C}: The composite Lennard-Jones parameters.
• list_num_par::Vector{Int}: The number of particles in each component.
• frozen::Vector{Bool}: A vector indicating whether each component is frozen.

Returns

• energy: The energy from interactions between particles.

interacting_energy(lattice::MLattice{C,G}, h::MLatticeHamiltonian{C,N,U})

Compute the interaction energy of a multi-component lattice configuration using the Hamiltonian parameters.

Arguments

• lattice::MLattice{C,G}: The multi-component lattice configuration.
• h::MLatticeHamiltonian{C,N,U}: The multi-component lattice Hamiltonian parameters.

Returns

• e_interaction::Float64: The interaction energy of the lattice configuration.

interacting_energy(lattice::SLattice, h::GenericLatticeHamiltonian{N})

Compute the interaction energy of a lattice configuration using the Hamiltonian parameters.

Arguments

• lattice::SLattice: The lattice configuration.
• h::GenericLatticeHamiltonian{N,U}: The generic lattice Hamiltonian parameters.

Returns

• e_interaction::Float64: The interaction energy of the lattice configuration.

intra_component_energy(at::AbstractSystem, lj::LJParameters)

Compute the energy within a component of a system using the Lennard-Jones potential.

Arguments

• at::AbstractSystem: The component of the system.
• lj::LJParameters: The Lennard-Jones parameters.

Returns

• energy: The energy within the component.

lattice_interaction_energy(lattice_occupations::Vector{Bool}, lattice_neighbors::Vector{Vector{Vector{Int64}}}, h::GenericLatticeHamiltonian{N,U})

Compute the interaction energy of a lattice configuration using the Hamiltonian parameters.

Arguments

• lattice_occupations::Vector{Bool}: The lattice occupation configuration.
• lattice_neighbors::Vector{Vector{Vector{Int64}}}: The lattice neighbor list.
• h::GenericLatticeHamiltonian{N,U}: The generic lattice Hamiltonian parameters.

Returns

• e_interaction::U: The interaction energy of the lattice configuration.

pbc_dist(pos1, pos2, at)

Compute the distance between two positions considering periodic boundary conditions. Currently only works for orthorhombic lattices.

Arguments

• pos1::Union{SVector{T},Vector{T}}: The first position.
• pos2::Union{SVector{T},Vector{T}}: The second position.
• at::AbstractSystem: The abstract system containing boundary conditions and bounding box.

Returns

• d::Float64: The distance between pos1 and pos2 considering periodic boundary conditions.

single_site_energy(index::Int, at::AbstractSystem, lj::LJParameters)
single_site_energy(index::Int, at::AbstractSystem, ljs::CompositeLJParameters{C}, list_num_par::Vector{Int})

Calculate the energy of a single site in the system using the Lennard-Jones potential. The energy is calculated by summing the pairwise interactions between the site and all other sites in the system.

Arguments

• index::Int: The index of the site for which the energy is calculated.
• at::AbstractSystem: The system for which the energy is calculated.
• lj::LJParameters: The Lennard-Jones parameters.
• ljs::CompositeLJParameters{C}: The composite Lennard-Jones parameters.
• list_num_par::Vector{Int}: The number of particles in each component.

Returns

• energy: The energy of the site.