Struct SlaterKosterModel 

pub struct SlaterKosterModel {
    pub dim_r: usize,
    pub lat: Array2<f64>,
    pub atoms: Vec<SkAtom>,
    pub spin: bool,
    pub neighbor_search_range: i32,
}

Slater-Koster model precursor containing only crystal structure information.

This struct holds the geometric information needed to construct a tight-binding model using Slater-Koster parameters. The actual hopping integrals are added later through the build_model method with specific parameter values.

Fields

dim_r: usize

Real space dimensionality (1, 2, or 3)

lat: Array2<f64>

Lattice vectors where lat.row(i) is the i-th basis vector $\mathbf{a}_i$

atoms: Vec<SkAtom>

List of atoms in the unit cell with positions and orbital information

spin: bool

Whether the model includes spin degrees of freedom

neighbor_search_range: i32

Maximum lattice vector range for neighbor search

Implementations

impl SlaterKosterModel

pub fn new( dim_r: usize, lat: Array2<f64>, atoms: Vec<SkAtom>, spin: bool, ) -> Self

创建一个新的 Slater-Koster 模型 Create a new Slater-Koster model with the given crystal structure.

Arguments

• dim_r - Real space dimensionality (1, 2, or 3)
• lat - Lattice vectors as a $d \times d$ matrix
• atoms - List of atoms with positions and orbital projections
• spin - Whether to include spin degrees of freedom

Returns

A SlaterKosterModel instance with default neighbor search range

pub fn with_search_range(self, range: i32) -> Result<Self>

Set the maximum neighbor search range for finding hopping terms.

Arguments

• range - Maximum lattice vector range to search for neighbors

Returns

Result<Self> with updated search range, or error if range is invalid

Errors

Returns TbError::InvalidSearchRange if range ≤ 0

Trait Implementations

impl Clone for SlaterKosterModel

fn clone(&self) -> SlaterKosterModel

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for SlaterKosterModel

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for SlaterKosterModel

fn default() -> Self

Returns the “default value” for a type.

impl ToTbModel for SlaterKosterModel

fn build_model( &self, n_neighbors: usize, params: &HashMap<(AtomType, AtomType, usize), SkParams>, ) -> Result<Model>

Implementation of the tight-binding model construction using Slater-Koster formalism.

This method:

1. Flattens all orbitals from all atoms into a single list
2. Finds neighbor shells up to the specified order
3. Computes hopping integrals using directional cosines and SK parameters
4. Constructs the Hamiltonian matrix in real space

The hopping integrals are computed using the formula: $$ V_{ll’m} = \sum_{\mu} V_{ll’\mu} \cdot f_\mu(\cos\theta) $$ where $f_\mu$ are the angular dependence functions for sigma, pi, delta bonds.