pyspinw.site#

Representation of sites (e.g. magnetic atoms) within a magnetic system

Classes

ImpliedLatticeSite(parent_site, i, j, k[, ...])

Lattice site that is implied by symmetry by a specified site

Site(i, j, k[, sx, sy, sz, supercell_spins, ...])

A spin site within a lattice
class pyspinw.site.ImpliedLatticeSite(parent_site: Site, i: float, j: float, k: float, sx: float | None = None, sy: float | None = None, sz: float | None = None, supercell_spins: ndarray | None = None, name: str | None = None, g: ArrayLike | None = None, metadata: SiteMetadata | None = None, color: tuple[float, float, float] | None = None, radius: float | None = None, element: str | None = None)#

Bases: Site

Lattice site that is implied by symmetry by a specified site

static from_coordinates(parent_site: Site, coordinates: ndarray, name: str = '')#

Create ImpliedLatticeSite from coordinates

property parent_site#

Get the parent of this site

class pyspinw.site.Site(i: float, j: float, k: float, sx: float | None = None, sy: float | None = None, sz: float | None = None, supercell_spins: ArrayLike | None = None, g: ArrayLike | None = None, name: str = '', metadata: SiteMetadata | None = None, color: tuple[float, float, float] | None = None, radius: float | None = None, element: str | None = None)#

Bases: SPWSerialisable

A spin site within a lattice

Parameters:

  • i,j,k – required Fractional coordinates within unit cell

  • sz (sx, sy,) – Spin components in the Cartesian directions defined by x||a, z perpendicular to a-b

  • supercell_spins –

    • Spin for each propagation vector

  • g –

    • g-tensor (3x3)

  • name

  • metadata – Object containing metadata for this site (can be inferred from the name)

  • color – Colour to use for rendering (can be inferred from the name, overrides other metadata)

  • radius – Atomic radius to use for rendering (can be inferred from the name, overrides other metadata)

  • element – String containing the atomic symbol (can be inferred from the name, overrides other metadata)

property base_spin#

spins as numpy array

static from_coordinates(coordinates: ndarray, name: str = '')#

Create from an array of values

property g: ndarray#

Magnetic g-factor, a 3x3 matrix/tensor

property i#

Fractional position along first unit cell axis

property ijk#

ijk values as a numpy array

property j#

Fractional position along second unit cell axis

property k#

Fractional position along third unit cell axis

n_components()#

Number of spin components for this site

property name#

Name given to this site

property parent_site#

Get the parent site (just itself for non-implied sites)

serialisation_name = 'site'#
property spin: ndarray#

Get the base spin

property spin_data#

Get all the spin data

symmetry_transformed(operation: SpaceOperation, unit_cell: UnitCell)#

Transform site using a symmetry operation

property unique_id#

Unique ID for this site

property values#

ijk and spins as a numpy 6-vector