/// Constants used for calculation of the Kolmogorov-Crespi potential.
///
/// These match the values used by default by the implementation of `kolmogorov/crespi/full` in
/// Lammps.
///
/// # Citation
/// Wengen Ouyang, Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
Constants used for calculation of the Kolmogorov-Crespi potential.
These match the values used by default by the implementation of `kolmogorov/crespi/full` in
Lammps.
Constants used for calculation of the Kolmogorov - Crespi potential . These match the values used by default by the implementation of ` kolmogorov / crespi / full ` in Lammps .
pub fn ouyang() -> Params {
        let meV = 1e-3;
        Params {
            delta: 0.7718101, // Angstroms
            lambda: 3.143921, // Angstroms
            A: 12.660270 * meV,
            z0: 3.328819, // Angstroms
            C: 6.678908e-4 * meV,
            C2N: [21.847167 * meV, 12.060173 * meV, 4.711099 * meV],
            cutoff_begin: 11.0,
            cutoff_transition_dist: Some(2.0),
        }
    }
pub fn ouyang ( ) -> Params { let meV = 1e-3 ; Params { delta : 0.7718101 , // Angstroms lambda : 3.143921 , // Angstroms A : 12.660270 * meV , z0 : 3.328819 , // Angstroms C : 6.678908e-4 * meV , C2N : [ 21.847167 * meV , 12.060173 * meV , 4.711099 * meV ] , cutoff_begin : 11.0 , cutoff_transition_dist : Some ( 2.0 ) , } }
Constants used for calculation of the Kolmogorov-Crespi potential.
Constants used for calculation of the Kolmogorov - Crespi potential .
citation
Wengen Ouyang, Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
Wengen Ouyang Davide Mandelli Michael Urbakh Oded Hod arXiv : 1806 . 09555 ( 2018 ) .