Struct Rustb::Model

pub struct Model {
    pub dim_r: usize,
    pub norb: usize,
    pub nsta: usize,
    pub natom: usize,
    pub spin: bool,
    pub lat: Array2<f64>,
    pub orb: Array2<f64>,
    pub atom: Array2<f64>,
    pub atom_list: Vec<usize>,
    pub ham: Array3<Complex<f64>>,
    pub hamR: Array2<isize>,
    pub rmatrix: Array4<Complex<f64>>,
}

This cate is used to perform various calculations on the TB model, currently including:

• Calculate the band structure

• Expand the cell and calculate the surface state

• Calculate the first-order anomalous Hall conductivity and spin Hall conductivity

Fields

dim_r: usize

• The real space dimension of the model.

norb: usize

• The number of orbitals in the model.

nsta: usize

• The number of states in the model. If spin is enabled, nsta=norb$\times$2

natom: usize

• The number of atoms in the model. The atom and atom_list at the back are used to store the positions of the atoms, and the number of orbitals corresponding to each atom.

spin: bool

• Whether the model has spin enabled. If enabled, spin=true

lat: Array2<f64>

• The lattice vector of the model, a dim_r$\times$dim_r matrix, the axis0 direction stores a 1$\times$dim_r lattice vector.

orb: Array2<f64>

• The position of the orbitals in the model. We use fractional coordinates uniformly.

atom: Array2<f64>

• The position of the atoms in the model, also in fractional coordinates.

atom_list: Vec<usize>

• The number of orbitals in the atoms, in the same order as the atom positions.

ham: Array3<Complex<f64>>

• The Hamiltonian of the model, $\bra{m0}\hat H\ket{nR}$, a three-dimensional complex tensor of size n_R$\times$nsta$\times$ nsta, where the first nsta*nsta matrix corresponds to hopping within the unit cell, i.e. <m0|H|n0>, and the subsequent matrices correspond to hopping within hamR.

hamR: Array2<isize>

• The distance between the unit cell hoppings, i.e. R in $\bra{m0}\hat H\ket{nR}$.

rmatrix: Array4<Complex<f64>>

• The position matrix, i.e. $\bra{m0}\hat{\bm r}\ket{nR}$.

Implementations

impl Model

这个模块是用 wilson loop 的方法来计算 berry phase 等数值的

pub fn berry_loop(&self, kvec: &Array2<f64>) -> Array1<f64>

Trait Implementations

impl Clone for Model

fn clone(&self) -> Model

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Model

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

Formats the value using the given formatter.