mag4.magnon.qmesh

q-point grid generation for the BZ scan.

Functions

auto_qmesh(structure[, target_points])	Anisotropy-adapted q-mesh targeting ~``target_points`` q-points.
build_qmesh(structure, na, nb, nc)	Γ-centred uniform q-mesh over the full primitive BZ.

mag4.magnon.qmesh.build_qmesh(structure, na, nb, nc)

Γ-centred uniform q-mesh over the full primitive BZ.

Returns:

q_cart, q_frac – Cartesian (Å⁻¹) and fractional reciprocal-lattice coordinates, each of shape (na·nb·nc, 3).

Return type:

ndarray

Parameters:

• structure (Structure)

• na (int)

• nb (int)

• nc (int)

mag4.magnon.qmesh.auto_qmesh(structure, target_points=125000)

Anisotropy-adapted q-mesh targeting ~``target_points`` q-points.

Return type:

Tuple[int, int, int]

Parameters:

• structure (Structure)

• target_points (int)