InputParams

module InputParams

This module provides structs and methods to arrange input parameters.

MCParams(cycles::Int, n_traj::Int, n_atoms::Int; eq_percentage = 0.2, mc_sample = 1, n_adjust = 100, n_bin = 100)

Type that collects MC specific data; field names:

• mc_cycle::Int: number of MC cycles
• eq_cycles::Int: number of equilibration cycles (default 20% of mc_cycle)
• mc_sample::Int: gives number of MC cycles after which energy is saved (default: 1)
• n_traj::Int: number of trajectories (ie. temperatures) propagated in parallel
• n_atoms::Int: number N of atoms in configuration
• n_adjust::Int: number of moves after which step size of atom/volume moves is adjusted (default: 100)
• n_bin::Int: number of histogram bins (default: 100)

Output{T}(n_bin; en_min = 0) where T <: Number

Collects output of MC calculation; field names:

• n_bin::Int: number of energy bins for histograms
• en_min::T: minimum energy found during calculation
• en_max::T: maximum energy found during calculation
• v_min::T: minimum volume
• v_max::T: maximum volume
• delta_en_hist::T: the step size associated with the energy histogram
• delta_v_hist::T: step size associated with volume histogram
• delta_r2::T: step size associated with the rdf histogram
• max_displ::Vector{T}: final maximum displacements
• en_avg::Vector{T}: inner energy U(T) (as average over sampled energies)
• heat_cap::Vector{T}: heat capacities C(T)
• rdf::Vector{Vector{T}}: radial distribution information
• count_stat_*::Vector{T}: statistics of accepted atom, volume and rotation moves and attempted and successful parallel-tempering exchanges

TempGrid{N}(ti::Number, tf::Number; tdistr) 
TempGrid(ti::Number, tf::Number, N::Int; tdistr=:geometric)

Generates grid of N temperatures and inverse temperatures for MC calculation between initial and final temperatures ti and tf.

• Field names:
  • t_grid::SVector{N,T}: temperatures (in K)
  • beta_grid::SVector{N,T}: inverse temperatures (in atomic units)
• Keyword argument tdistr:
  • :geometric (default): generates geometric temperature distribution
  • :equally_spaced: generates equally spaced temperature grid (not implemented presently)