Struct BlochLattice 

pub struct BlochLattice {
    pub(super) dim: usize,
    pub(super) direct: [[f64; 3]; 3],
    pub(super) reciprocal: [[f64; 3]; 3],
    pub(super) kpar: [f64; 3],
    pub(super) measure: f64,
    pub(super) direct_reduction: Option<Reduction>,
    pub(super) reciprocal_reduction: Option<Reduction>,
}

Row lattice vectors, a real Bloch vector kpar and their reduced bases in one, two or three dimensions.

They are bundled because their derivatives share one jet; treams passes the lattice vectors a and the Bloch vector kpar separately.

The lattice vectors and the Bloch vector are given in the lattice frame: Cartesian components along the lattice’s axes, which are z for one-dimensional spherical sums, x for one-dimensional cylindrical sums, the xy plane in two dimensions and xyz in three. They are not fractional coordinates. Lattice-vector and Bloch derivatives use the same frame.

The constructor also reduces the direct and the reciprocal rows (reduce_basis), over which the Ewald parts sum. A reduction is stored as None where the given rows are already reduced, and then the parts sum over the given rows.

Fields

dim: usize

direct: [[f64; 3]; 3]

Row vectors in lattice coordinates, zero outside the leading dim block.

reciprocal: [[f64; 3]; 3]

Reciprocal rows with a_i · b_j = 2π δ_ij in the leading block.

kpar: [f64; 3]

Bloch vector in the lattice frame, zero beyond the leading dim entries.

measure: f64

direct_reduction: Option<Reduction>

Reduced basis of the direct rows for the real-space sum; None where the given rows are already reduced (or need coefficients beyond 2^20), so the sum uses them as they are.

reciprocal_reduction: Option<Reduction>

Independently reduced basis of the reciprocal rows for the reciprocal sum; None as for direct_reduction.

Implementations

impl BlochLattice

pub fn dimension(&self) -> usize

Number of independent lattice vectors.

pub fn new(vectors: &[Vec<f64>], kpar: &[f64]) -> Result<Self>

Validate and precompute the reciprocal lattice. Rows are primitive vectors.

pub fn from_array( vectors: [[f64; 3]; 3], kpar: [f64; 3], dim: usize, ) -> Result<Self>

Construct from fixed storage without allocating intermediate row vectors.

Only the leading dim block of vectors and the leading dim entries of kpar count; the rest is stored as zero, so callers need not pad.

impl BlochLattice

pub(crate) const STATE_SIZE: usize = 474

Fixed geometry size; absent reductions occupy zero-filled slots.

pub(crate) fn write_state(&self, writer: &mut Writer)

pub(crate) fn read_state(reader: &mut Reader<'_>) -> Result<Self>

Trait Implementations

impl Clone for BlochLattice

fn clone(&self) -> BlochLattice

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BlochLattice

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

Formats the value using the given formatter.