Simulation Output Overview

In this section we define and provide an overview of the output generated by a VMC simulation performed using the VariationalMC.jl package.

Output Data Folder Structure

Each simulation performed with VariationalMC.jl will generate a directory with a user defined name that all the output of the simulation will be written to, which will be referred to as datafolder here. Inside the datafolder a set of files and folders resembling the structure outlined below will be found:

• [datafolder]:
  • model_summary.toml: A TOML file that describes qunatities that were used in the simulation.
  • simulation_info_sID*_rank*.toml: A TOML file reporting basic information about the simulation, including the version of Julia and VariationalMC.jl that was used to run the simulation. A [metadata] table contains the contents of a user defined dictionary as well. One such file is generated for each MPI rank if multiple simulations are being performed in parallel.
  • vmc_summary_sID*_rank*.csv: A CSV file containing the final optimized values of energy, double occupancy, and particle density.
  • [correlation]: Directory containing all files pertaining to correlation measurements made during the simulation.
    • opt_bin_measurements_rank*.h5: HDF5 file containing binned measurements made during the optimization step.
    • sim_bin_measurements_rank*.h5: HDF5 file containing binned measurements made during the simulation step.
    • den-den_correlation_stats_rank*.csv
    • spn-spn_correlation_states_rank*.csv
  • [optimization]: Directory containing all file pertaining to measurements used during the optimization step.
    • opt_bin_measurements_rank*.h5: HDF5 file containing binned measurements made during the optimization step.
    • e-den-den_jastrow_parameters_rank*.csv
    • parameter_cdw_stats_rank*.csv
    • parameter_csd_stats_rank*.csv
    • parameter_ssd_stats_rank*.csv
    • parameter_sx_stats_rank*.csv
    • parameter_msz_stats_rank*.csv
    • parameter_mu_stats_rank*.csv
  • [simulation]: Directory containing all files pertaining to measured observables made during the simulation.
    • opt_bin_measurements_rank*.h5: HDF5 file containing binned measurements made during the optimization step.
    • sim_bin_measurements_rank*.h5: HDF5 file containing binned measurements made during the simulation step.
    • bin_measurements_rank*.h5: merged HDF5 file containing all binned measurments made during the simulation.
    • double_occ_stats_rank*.csv
    • global_density_stats_rank*.csv
    • local_energy_stats_rank*.csv
    • pconfig_stats_rank*.csv