Struct bader::atoms::Lattice

pub struct Lattice {
    pub cartesian_shift_matrix: [[f64; 3]; 27],
    pub to_fractional: [[f64; 3]; 3],
    pub to_cartesian: [[f64; 3]; 3],
    pub reduced_cartesian_shift_matrix: [[f64; 3]; 27],
    pub reduced_grid_shift_matrix: Vec<Vec<usize>>,
    pub reduced_to_fractional: [[f64; 3]; 3],
    pub reduced_to_cartesian: [[f64; 3]; 3],
    pub volume: f64,
}

Lattice - structure for containing information on the cell

shift matrix ordering:
    0 -> (-1,-1,-1)   7 -> (-1, 1, 0)  14 -> (0, 0, 1)  21 -> (1, 0,-1)
    1 -> (-1,-1, 0)   8 -> (-1, 1, 1)  15 -> (0, 1,-1)  22 -> (1, 0, 0)
    2 -> (-1,-1, 1)   9 -> (0,-1,-1)   16 -> (0, 1, 0)  23 -> (1, 0, 1)
    3 -> (-1, 0,-1)  10 -> (0,-1, 0)   17 -> (0, 1, 1)  24 -> (1, 1,-1)
    4 -> (-1, 0, 0)  11 -> (0,-1, 1)   18 -> (1,-1,-1)  25 -> (1, 1, 0)
    5 -> (-1, 0, 1)  12 -> (0, 0,-1)   19 -> (1,-1, 0)  26 -> (1, 1, 1)
    6 -> (-1, 1,-1)  13 -> (0, 0, 0)   20 -> (1,-1, 1)

Fields

cartesian_shift_matrix: [[f64; 3]; 27]

The cartesian vectors for every combination of lattice vector.

to_fractional: [[f64; 3]; 3]

Transformation matrix for converting to fractional coordinates.

to_cartesian: [[f64; 3]; 3]

Transformation matrix for converting to cartesian coordinates.

reduced_cartesian_shift_matrix: [[f64; 3]; 27]

The cartesian vectors for every combination of reduced lattice vector.

reduced_grid_shift_matrix: Vec<Vec<usize>>

The conversion of the reduced shift matrix to the individual steps in the crate::grid::Grid

reduced_to_fractional: [[f64; 3]; 3]

Transformation matrix for converting to fractional coordinates.

reduced_to_cartesian: [[f64; 3]; 3]

Transformation matrix for converting to cartesian coordinates.

volume: f64

Volume of the lattice.

Implementations

impl Lattice

pub fn new(lattice: [[f64; 3]; 3]) -> Self

Initialises the structure. Builds all the fields of the lattice structure from a 2d vector in the form:

[
    [ax, ay, az],
    [bx, by, bz],
    [cx, cy, cz],
]

pub fn fractional_to_reduced(&self, p: [f64; 3]) -> [f64; 3]

Turn fractional coordinates into Cartesian coordinates in the reduced basis.

pub fn cartesian_to_reduced(&self, p: [f64; 3]) -> [f64; 3]

Map Cartesian coordinates into the reduced basis.