fn lammps_CH() -> TricubicGrid {
        let mut input = tricubic::Input::default();

        // Brenner's comment for this is "C6H6"
        input.value.assign((0, 2, 5..=9), -0.004523893758064);

        // Brenner's comment for all of these is "Equations (23)–(25)"
        // However, these are all VERY DIFFERENT from Brenner's!

        // NOTE: in Brenner these are F(1, 1, 1..=9) = -0.25
        // That's an order of magnitude difference!
        // ...not to mention the one modified element in the middle.
        input.value.assign((1, 1, 1..=2), -0.050);
        input.value.assign((1, 1, 3), -0.30);
        input.value.assign((1, 1, 4..=9), -0.050);

        // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.125
        // (i.e. both Brenner and Stuart wrote -0.250, but one has an implicit factor of 2)
        input.value.assign((1, 2, 2..=3), -0.250);

        // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.1065
        input.value.assign((1, 3, 1), -0.10);
        input.value.assign((1, 3, 2..=3), -0.125);
        input.value.assign((1, 3, 4..=9), -0.10);

        let input = input.symmetrize();
        input.solve().unwrap()
    }
// Verified to identically match LAMMPS' parameter grid for piCH.
Verified to identically match LAMMPS' parameter grid for piCH.
Verified to identically match LAMMPS ' parameter grid for piCH .
fn lammps_CH() -> TricubicGrid {
        let mut input = tricubic::Input::default();
        // Brenner's comment for this is "C6H6"
        input.value.assign((0, 2, 5..=9), -0.004523893758064);
        // Brenner's comment for all of these is "Equations (23)–(25)"
        // However, these are all VERY DIFFERENT from Brenner's!
        // NOTE: in Brenner these are F(1, 1, 1..=9) = -0.25
        // That's an order of magnitude difference!
        // ...not to mention the one modified element in the middle.
        input.value.assign((1, 1, 1..=2), -0.050);
        input.value.assign((1, 1, 3), -0.30);
        input.value.assign((1, 1, 4..=9), -0.050);
        // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.125
        // (i.e. both Brenner and Stuart wrote -0.250, but one has an implicit factor of 2)
        input.value.assign((1, 2, 2..=3), -0.250);
        // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.1065
        input.value.assign((1, 3, 1), -0.10);
        input.value.assign((1, 3, 2..=3), -0.125);
        input.value.assign((1, 3, 4..=9), -0.10);
        let input = input.symmetrize();
        input.solve().unwrap()
    }
fn lammps_CH ( ) -> TricubicGrid { let mut input = tricubic :: Input :: default ( ) ; // Brenner's comment for this is "C6H6" input . value . assign ( ( 0 , 2 , 5 ..= 9 ) , - 0.004523893758064 ) ; // Brenner's comment for all of these is "Equations (23)–(25)" // However, these are all VERY DIFFERENT from Brenner's! // NOTE: in Brenner these are F(1, 1, 1..=9) = -0.25 // That's an order of magnitude difference! // ...not to mention the one modified element in the middle. input . value . assign ( ( 1 , 1 , 1 ..= 2 ) , - 0.050 ) ; input . value . assign ( ( 1 , 1 , 3 ) , - 0.30 ) ; input . value . assign ( ( 1 , 1 , 4 ..= 9 ) , - 0.050 ) ; // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.125 // (i.e. both Brenner and Stuart wrote -0.250, but one has an implicit factor of 2) input . value . assign ( ( 1 , 2 , 2 ..= 3 ) , - 0.250 ) ; // NOTE: in Brenner these are F(1, 3, 1..=9) = -0.1065 input . value . assign ( ( 1 , 3 , 1 ) , - 0.10 ) ; input . value . assign ( ( 1 , 3 , 2 ..= 3 ) , - 0.125 ) ; input . value . assign ( ( 1 , 3 , 4 ..= 9 ) , - 0.10 ) ; let input = input . symmetrize ( ) ; input . solve ( ) . unwrap ( ) }
Verified to identically match LAMMPS' parameter grid for piCH.
Verified to identically match LAMMPS ' parameter grid for piCH .