Cells

struct Cell{T, DIM}

Container storing information of Brillouin zone. Including lattice vector, reciprocal lattice vector and their inverse; volume of unit cell and reciprocal unit cell; G vectors for extended Brillouin zone.

Lattice parameters lattice are given by a $3×3$ matrix with floating point values, where $𝐚$, $𝐛$, and $𝐜$ are given as columns.

Parameters:

• T: type of data
• DIM: dimension of the Brillouin zone

Members:

• lattice: lattice vector

• recip_lattice: reciprocal lattice vector

• inv_lattice: inverse of lattice vector

• inv_recip_lattice: inverse of reciprocal lattice vector

• cell_volume: volume of lattice unit cell

• recip_cell_volume: volume of reciprocal lattice unit cell

• atoms: list of integers representing atom types

• positions: # positions[i] is the location of atoms[i] in fract. coords

• atom_groups`: atoms[i] == atoms[j] for all i, j in atom_group[α]

• G_vector: a list of G vectors in extended Brillouin zone

• symmetry: symmetry of the Brillouin zone

Compute the inverse of the lattice. Require lattice to be square matrix

Compute the reciprocal lattice. We use the convention that the reciprocal lattice is the set of G vectors such that G ⋅ R ∈ 2π ℤ for all R in the lattice.

Default logic to determine the symmetry operations to be used in the model.

Return I-th lattice vector of lattice. Lattice vectors are specified column-wise in lattice::Matrix.

function standard_cell(;
    dtype=Float64,
    lattice::AbstractMatrix,
    atoms::AbstractVector=[1,],
    positions::AbstractVector{<:AbstractVector}=[zeros(dtype, size(lattice, 1)),],
    primitive=true,
    correct_symmetry=true,
    # magnetic_moments=[],
    tol_symmetry=PointSymmetry.SYMMETRY_TOLERANCE,
    G_vector=nothing)

Returns a Cell object with crystallographic conventional cell according to the International Table of Crystallography Vol A (ITA) in case primitive=false. If primitive=true the primitive lattice is returned in the convention of the reference work of Cracknell, Davies, Miller, and Love (CDML). Of note this has minor differences to the primitive setting choice made in the ITA.