feos.saftvrqmie.SaftVRQMieParameters.lammps_tables¶

SaftVRQMieParameters.lammps_tables(temperature, n, r_min, r_max)¶

Generate energy and force tables to be used with LAMMPS’ pair_style table command.

Parameters:

temperature (SINumber) – temperature at which the Feynman-Hibbs corrected Mie potential is evaluated.
n (int) – total number of points to calculate in the table between r_min and r_max.
r_min (SINumber) – minimum distance (included)
r_max (SINumber) – maximum distance (included)

Raises:

IOError – if there are issues with writing to a file.

Notes

For a given temperature, n values between r_min and r_max (both including) are tabulated.

Files for all pure substances and all unique pairs are generated, where filenames use either the “name” field of the identifier or the index if no name is present.

Example

For a hydrogen-neon mixture at 30 K, three files will be created.

“hydrogen_30K.table” for H-H interactions,
“neon_30K.table” for Ne-Ne interactions,
“hydrogen_neon_30K.table” for H-Ne interactions.