ToTbModel

Rustb::SKmodel

Trait ToTbModel 

Source 
pub trait ToTbModel {
    // Required method
    fn build_model(
        &self,
        n_neighbors: usize,
        params: &HashMap<(AtomType, AtomType, usize), SkParams>,
    ) -> Result<Model>;
}
Expand description

一个 Trait，定义了如何将一个结构模型转化为一个包含哈密顿量的、可计算的 Model。

Required Methods§

Source

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

Build a complete tight-binding Model from Slater-Koster parameters.

This method constructs the Hamiltonian matrix elements $H_{mn}(\mathbf{R})$ using Slater-Koster two-center integrals and the geometric relationships between atomic orbitals.

§Arguments
  • n_neighbors - Number of neighbor shells to include
  • params - HashMap of Slater-Koster parameters keyed by (atom1, atom2, shell)
§Returns

A Result<Model> containing the constructed tight-binding model

Implementors§