Struct surf_Green

pub struct surf_Green {

    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 eta: f64,
    pub ham_bulk: Array3<Complex<f64>>,
    pub ham_bulkR: Array2<isize>,
    pub ham_hop: Array3<Complex<f64>>,
    pub ham_hopR: Array2<isize>,
}

计算表面格林函数的时候使用的基本单位

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.

eta: f64

• The bulk 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.

ham_bulk: Array3<Complex<f64>>

ham_bulkR: Array2<isize>

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

ham_hop: Array3<Complex<f64>>

• The bulk 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.

ham_hopR: Array2<isize>

Implementations

impl surf_Green

pub fn from_Model( model: &Model, dir: usize, eta: f64, Np: Option<usize>, ) -> surf_Green

从 Model 中构建一个 surf_green 的结构体

dir表示要看哪方向的表面态

eta表示小虚数得取值

对于非晶格矢量得方向, 需要用 model.make_supercell 先扩胞

pub fn k_path( &self, path: &Array2<f64>, nk: usize, ) -> (Array2<f64>, Array1<f64>, Array1<f64>)

根据高对称点来生成高对称路径, 画能带图

pub fn gen_ham_onek<S: Data<Elem = f64>>( &self, kvec: &ArrayBase<S, Ix1>, ) -> (Array2<Complex<f64>>, Array2<Complex<f64>>)

pub fn surf_green_one<S: Data<Elem = f64>>( &self, kvec: &ArrayBase<S, Ix1>, Energy: f64, ) -> (f64, f64, f64)

pub fn surf_green_onek<S: Data<Elem = f64>>( &self, kvec: &ArrayBase<S, Ix1>, Energy: &Array1<f64>, ) -> (Array1<f64>, Array1<f64>, Array1<f64>)

pub fn surf_green_path( &self, kvec: &Array2<f64>, E_min: f64, E_max: f64, E_n: usize, spin: usize, ) -> (Array2<f64>, Array2<f64>, Array2<f64>)

pub fn show_arc_state( &self, name: &str, kmesh: &Array1<usize>, energy: f64, spin: usize, )

pub fn show_surf_state( &self, name: &str, kpath: &Array2<f64>, label: &Vec<&str>, nk: usize, E_min: f64, E_max: f64, E_n: usize, spin: usize, )

Trait Implementations

impl Clone for surf_Green

fn clone(&self) -> surf_Green

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for surf_Green

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

Formats the value using the given formatter.