/// Constants used for calculation of the Kolmogorov-Crespi potential.
///
/// These match the values used by default by the implementation of `kolmogorov/crespi/z` in
/// Lammps, which is scaled to Lammps' rebo's bond length.
///
/// # Citation
/// A.N. Kolmogorov & V. H. Crespi,
/// Registry-dependent interlayer potential for graphitic systems.
/// Physical Review B 71, 235415 (2005)
Constants used for calculation of the Kolmogorov-Crespi potential.
These match the values used by default by the implementation of `kolmogorov/crespi/z` in
Lammps, which is scaled to Lammps' rebo's bond length.
Constants used for calculation of the Kolmogorov - Crespi potential . These match the values used by default by the implementation of ` kolmogorov / crespi / z ` in Lammps which is scaled to Lammps ' rebo ' s bond length .
pub fn original() -> Params {
        let meV = 1e-3;
        Params {
            delta: 0.578, // Angstroms
            lambda: 3.629, // Angstroms
            A: 10.238 * meV, // eV
            z0: 3.34, // Angstroms
            C: 3.030 * meV, // eV
            C2N: [15.71 * meV, 12.29 * meV, 4.933 * meV], // eV
            cutoff_begin: 11.0,
            cutoff_transition_dist: Some(2.0),
        }
    }
pub fn original ( ) -> Params { let meV = 1e-3 ; Params { delta : 0.578 , // Angstroms lambda : 3.629 , // Angstroms A : 10.238 * meV , // eV z0 : 3.34 , // Angstroms C : 3.030 * meV , // eV C2N : [ 15.71 * meV , 12.29 * meV , 4.933 * meV ] , // eV 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
A.N. Kolmogorov & V. H. Crespi,
Registry-dependent interlayer potential for graphitic systems.
A . N . Kolmogorov & V . H . Crespi Registry - dependent interlayer potential for graphitic systems .