Input file#

As the input file format, TOML format is used. The input file consists of the following four sections.

  • base

    • Specifies the basic settings for ODAT-SE, such as the dimension of the search space and directory configuration.

  • solver

    • Specifies the type and settings of the forward problem solver (the module that computes the objective function).

  • algorithm

    • Specifies the type and settings of the search algorithm (e.g., Nelder-Mead, Bayesian optimization, replica exchange Monte Carlo). This section also includes random seed and checkpoint settings.

  • runner

    • Configures the Runner that bridges the algorithm and solver. Includes settings for parameter coordinate transformations (affine mapping), search space constraints, and logging.

[base] section#

  • dimension

    Format: Integer

    Description: Dimension of the search space (number of parameters to search)

  • root_dir

    Format: string (default: The directory where the program was executed)

    Description: Name of the root directory. The origin of the relative paths to input files.

  • output_dir

    Format: string (default: The directory where the program was executed)

    Description: Name of the directory to output the results.

[solver] section#

The name determines the type of solver. Each parameter is defined for each solver.

  • name

    Format: String

    Description: Name of the solver. The following solvers are available.

    • analytical : Solver to provide analytical solutions (mainly used for testing).

    The following are solvers for 2D material structure analysis distributed as separate modules:

    • sim-trhepd-rheed : Solver to calculate Total-reflection high energy positron diffraction (TRHEPD) or Reflection High Energy Electron Diffraction (RHEED) intensities.

    • sxrd : Solver for Surface X-ray Diffraction (SXRD)

    • leed : Solver for Low-energy Electron Diffraction (LEED)

  • dimension

    Format: Integer (default: base.dimension)

    Description: Number of input parameters for the solver

See Direct Problem Solver for details of the various solvers and their input/output files.