pub fn new_brenner() -> Self {
            // Brenner Table 2
            let type_params_cc = TypeParams {
                B: [
                    12388.791_977_98, // eV
                    17.567_406_465_09, // eV
                    30.714_932_080_65, // eV
                ],
                beta: [
                    4.720_452_3127, // Å-1
                    1.433_213_2499, // Å-1
                    1.382_691_2506, // Å-1
                ],
                Q: 0.313_460_296_0833, // Å
                A: 10953.544_162_170, // eV
                alpha: 4.746_539_060_6595, // Å-1
                cutoff_region: (1.7, 2.0), // Å
                forbidden_region: (1.8, 1.9), // Å

                airebo_rho: NAN, // unused for CC
                airebo_cutoff_max_2: 2.0, // Å (LAMMPS value)
            };

            // Brenner Table 6
            let type_params_hh = TypeParams {
                B: [29.632_593, 0.0, 0.0], // eV
                beta: [1.715_892_17, 0.0, 0.0], // Å-1
                Q: 0.370_471_487_045, // Å
                A: 32.817_355_747, // Å
                alpha: 3.536_298_648, // Å-1
                cutoff_region: (1.1, 1.7), // Å
                forbidden_region: (1.3, 1.5), // Å

                airebo_rho: 0.7415887, // Å (LAMMPS value)
                airebo_cutoff_max_2: 1.7, // Å (LAMMPS value)
            };

            // Brenner Table 7
            let type_params_ch = TypeParams {
                B: [32.355_186_6587, 0.0, 0.0], // eV
                beta: [1.434_458_059_25, 0.0, 0.0], // Å-1
                Q: 0.340_775_728, // Å
                A: 149.940_987_23, // eV
                alpha: 4.102_549_83, // Å-1
                cutoff_region: (1.3, 1.8), // Å
                forbidden_region: (1.5, 1.6), // Å

                airebo_rho: 1.09, // Å (LAMMPS value)
                airebo_cutoff_max_2: 1.6, // Å (LAMMPS value)
            };

            let by_type = enum_map! {
                AtomType::Carbon => enum_map! {
                    AtomType::Carbon => type_params_cc,
                    AtomType::Hydrogen => type_params_ch,
                },
                AtomType::Hydrogen => enum_map! {
                    AtomType::Carbon => type_params_ch,
                    AtomType::Hydrogen => type_params_hh,
                },
            };
            Params {
                use_airebo_lambda: false,
                G: Cow::Owned(splines::G::BRENNER),
                P: Cow::Borrowed(&splines::P::BRENNER),
                T: Cow::Borrowed(&splines::T::BRENNER),
                F: Cow::Borrowed(&splines::F::BRENNER),
                by_type,
            }
        }
/// Parameters published in the original REBO paper.
Parameters published in the original REBO paper.
Parameters published in the original REBO paper .
pub fn new_brenner() -> Self {
            // Brenner Table 2
            let type_params_cc = TypeParams {
                B: [
                    12388.791_977_98, // eV
                    17.567_406_465_09, // eV
                    30.714_932_080_65, // eV
                ],
                beta: [
                    4.720_452_3127, // Å-1
                    1.433_213_2499, // Å-1
                    1.382_691_2506, // Å-1
                ],
                Q: 0.313_460_296_0833, // Å
                A: 10953.544_162_170, // eV
                alpha: 4.746_539_060_6595, // Å-1
                cutoff_region: (1.7, 2.0), // Å
                forbidden_region: (1.8, 1.9), // Å
                airebo_rho: NAN, // unused for CC
                airebo_cutoff_max_2: 2.0, // Å (LAMMPS value)
            };
            // Brenner Table 6
            let type_params_hh = TypeParams {
                B: [29.632_593, 0.0, 0.0], // eV
                beta: [1.715_892_17, 0.0, 0.0], // Å-1
                Q: 0.370_471_487_045, // Å
                A: 32.817_355_747, // Å
                alpha: 3.536_298_648, // Å-1
                cutoff_region: (1.1, 1.7), // Å
                forbidden_region: (1.3, 1.5), // Å
                airebo_rho: 0.7415887, // Å (LAMMPS value)
                airebo_cutoff_max_2: 1.7, // Å (LAMMPS value)
            };
            // Brenner Table 7
            let type_params_ch = TypeParams {
                B: [32.355_186_6587, 0.0, 0.0], // eV
                beta: [1.434_458_059_25, 0.0, 0.0], // Å-1
                Q: 0.340_775_728, // Å
                A: 149.940_987_23, // eV
                alpha: 4.102_549_83, // Å-1
                cutoff_region: (1.3, 1.8), // Å
                forbidden_region: (1.5, 1.6), // Å
                airebo_rho: 1.09, // Å (LAMMPS value)
                airebo_cutoff_max_2: 1.6, // Å (LAMMPS value)
            };
            let by_type = enum_map! {
                AtomType::Carbon => enum_map! {
                    AtomType::Carbon => type_params_cc,
                    AtomType::Hydrogen => type_params_ch,
                },
                AtomType::Hydrogen => enum_map! {
                    AtomType::Carbon => type_params_ch,
                    AtomType::Hydrogen => type_params_hh,
                },
            };
            Params {
                use_airebo_lambda: false,
                G: Cow::Owned(splines::G::BRENNER),
                P: Cow::Borrowed(&splines::P::BRENNER),
                T: Cow::Borrowed(&splines::T::BRENNER),
                F: Cow::Borrowed(&splines::F::BRENNER),
                by_type,
            }
        }
pub fn new_brenner ( ) -> Self { // Brenner Table 2 let type_params_cc = TypeParams { B : [ 12388.791_977_98 , // eV 17.567_406_465_09 , // eV 30.714_932_080_65 , // eV ] , beta : [ 4.720_452_3127 , // Å-1 1.433_213_2499 , // Å-1 1.382_691_2506 , // Å-1 ] , Q : 0.313_460_296_0833 , // Å A : 10953.544_162_170 , // eV alpha : 4.746_539_060_6595 , // Å-1 cutoff_region : ( 1.7 , 2.0 ) , // Å forbidden_region : ( 1.8 , 1.9 ) , // Å airebo_rho : NAN , // unused for CC airebo_cutoff_max_2 : 2.0 , // Å (LAMMPS value) } ; // Brenner Table 6 let type_params_hh = TypeParams { B : [ 29.632_593 , 0.0 , 0.0 ] , // eV beta : [ 1.715_892_17 , 0.0 , 0.0 ] , // Å-1 Q : 0.370_471_487_045 , // Å A : 32.817_355_747 , // Å alpha : 3.536_298_648 , // Å-1 cutoff_region : ( 1.1 , 1.7 ) , // Å forbidden_region : ( 1.3 , 1.5 ) , // Å airebo_rho : 0.7415887 , // Å (LAMMPS value) airebo_cutoff_max_2 : 1.7 , // Å (LAMMPS value) } ; // Brenner Table 7 let type_params_ch = TypeParams { B : [ 32.355_186_6587 , 0.0 , 0.0 ] , // eV beta : [ 1.434_458_059_25 , 0.0 , 0.0 ] , // Å-1 Q : 0.340_775_728 , // Å A : 149.940_987_23 , // eV alpha : 4.102_549_83 , // Å-1 cutoff_region : ( 1.3 , 1.8 ) , // Å forbidden_region : ( 1.5 , 1.6 ) , // Å airebo_rho : 1.09 , // Å (LAMMPS value) airebo_cutoff_max_2 : 1.6 , // Å (LAMMPS value) } ; let by_type = enum_map ! { AtomType Carbon enum_map { AtomType Carbon type_params_cc AtomType Hydrogen type_params_ch } AtomType Hydrogen enum_map { AtomType Carbon type_params_ch AtomType Hydrogen type_params_hh } } ; Params { use_airebo_lambda : false , G : Cow :: Owned ( splines :: G :: BRENNER ) , P : Cow :: Borrowed ( & splines :: P :: BRENNER ) , T : Cow :: Borrowed ( & splines :: T :: BRENNER ) , F : Cow :: Borrowed ( & splines :: F :: BRENNER ) , by_type , } }
Parameters published in the original REBO paper.
Parameters published in the original REBO paper .