Density

ADSORBATE_DENSITY (default: None, type: String)

Specifies the density model used for the calculations. This keyword can take as many arguments as the number of input files provided. However, since the keyword DENSITY_FILE can only take one argument, using the extrapolation method multiple times would produce the same results.

Options: empirical, hauer, ozawa, extrapolation

DENSITY_FILE (default: None, type: String)

The path towards the file that contains the density data. This keyword accepts only one argument. If the argument provided is local, the program will search its internal library for pre-made density data file based on the argument given to the ADSORBATE keyword.

THERMAL_EXPANSION_COEFFICIENT (default: 0.00165, type: Float)

The thermal expansion coefficient used for the hauer and ozawa models.

Computing density curves

COMPUTE_DENSITY_CURVE (default: no, type: String)

Specify if a density curve should be computed and saved using the first calculation method provided to ADSORBATE_DENSITY.

Options: yes, no

DENSITY_RANGE (default: None, type: Tuple{Float})

The range in which the density is computed.

NUMBER_DENSITY_POINTS (default: 50, type: Integer)

The number of points used to for computing the density curve.