CIF2ZTB: Tabulated potential of material structures

A CUDA program to calculate tabulated potentials for adsorption simulation using an implicit rigid adsorbent material defined by its potential energy surface. Based on the Fortran code of MCCCS-MN and refactored in C++/CUDA.

Compilation and usage

Use make to compile the program.

Usage: cif2ztb input [-o output] [-s spacing] [-r rcut] [-k kewald] [-f | --fractional_basis] [-b | --output_binary]

• input: Path to input material structure in CIF format
• output: Path to output tabulated potential file. Default: zeolite.ztbx
• spacing: Grid spacing of the tabulate potential in angstroms.
• rcut: Cutoff distance of non-bonding interactions. A larger rcut results in the unit cell being duplicated more times, thus also increasing the cost and accuracy of Ewald summation.
• kewald: Ewald summation parameters. Default value is 3.2/rcut, use -k 0 to turn off Ewald summation.
• f: Use grid direction along fractional coordinate basis, has no effect if the material has a orthorombic/cubic unit cell.
• b: Output the tabulated potential in binary format to be read by MCCCS-MN. If this option is turned on the f option is automatically applied.

Output file format (without -b option)

Line 1: Unit cell information, Number of grid points along each dimension (N_a, N_b, N_c) and cell angles in degree (alpha, beta, gamma).

Line 2: Potential tabulation parameters: spacing, rcut, kewald and --fractional_basis.

Line 3: Atom types included in the unit cell.

Line 4 and after: values in tabulated potentials. Each line represents the linearized potential grid for an atom type and be reshaped into (N_a, N_b, N_c, 3).