Physical objects (sisl.physics)

Implementations of various DFT and tight-binding related quantities are defined. The implementations range from simple Brillouin zone perspectives to self-energy calculations from Hamiltonians.

In sisl the general usage of physical matrices are considering sparse matrices. Hence Hamiltonians, density matrices, etc. are considered sparse. There are exceptions, but it is generally advisable to have this in mind.

Brillouin zone

BrillouinZone(obj)	A class to construct Brillouin zone related quantities
MonkhorstPackBZ(obj, nkpt[, symmetry, ...])	Create a Monkhorst-Pack grid for the Brillouin zone
PathBZ(obj, point, division[, name])	Create a path in the Brillouin zone for plotting band-structures etc.

Spin configurations

Spin([kind, dtype])

Spin class to determine configurations and spin components.

Sparse matrices

SparseOrbitalBZ(geom[, dim, dtype, nnzpr])	Sparse object containing the orbital connections in a Brillouin zone
SparseOrbitalBZSpin(geom[, dim, dtype, nnzpr])	Sparse object containing the orbital connections in a Brillouin zone with possible spin-components

Physical quantites

EnergyDensityMatrix(geom[, dim, dtype, nnzpr])	EnergyDensityMatrix object containing the energy density matrix elements
DensityMatrix(geom[, dim, dtype, nnzpr])	DensityMatrix object containing the density matrix elements
Hamiltonian(geom[, dim, dtype, nnzpr])	Object containing the coupling constants between orbitals.
Hessian(geom[, dim, dtype, nnzpr])	Dynamical matrix of a geometry
SelfEnergy(*args, **kwargs)	Self-energy object able to calculate the dense self-energy for a given sparse matrix
SemiInfinite(spgeom, infinite[, eta, bloch])	Self-energy object able to calculate the dense self-energy for a given SparseGeometry in a semi-infinite chain.
RecursiveSI(spgeom, infinite[, eta, bloch])	Self-energy object using the Lopez-Sancho Lopez-Sancho algorithm

BrillouinZone(obj)	A class to construct Brillouin zone related quantities
DensityMatrix(geom[, dim, dtype, nnzpr])	DensityMatrix object containing the density matrix elements
DynamicalMatrix	alias of Hessian
EnergyDensityMatrix(geom[, dim, dtype, nnzpr])	EnergyDensityMatrix object containing the energy density matrix elements
Hamiltonian(geom[, dim, dtype, nnzpr])	Object containing the coupling constants between orbitals.
Hessian(geom[, dim, dtype, nnzpr])	Dynamical matrix of a geometry
MonkhorstPackBZ(obj, nkpt[, symmetry, ...])	Create a Monkhorst-Pack grid for the Brillouin zone
PathBZ(obj, point, division[, name])	Create a path in the Brillouin zone for plotting band-structures etc.
RecursiveSI(spgeom, infinite[, eta, bloch])	Self-energy object using the Lopez-Sancho Lopez-Sancho algorithm
SelfEnergy(*args, **kwargs)	Self-energy object able to calculate the dense self-energy for a given sparse matrix
SemiInfinite(spgeom, infinite[, eta, bloch])	Self-energy object able to calculate the dense self-energy for a given SparseGeometry in a semi-infinite chain.
SparseOrbitalBZ(geom[, dim, dtype, nnzpr])	Sparse object containing the orbital connections in a Brillouin zone
SparseOrbitalBZSpin(geom[, dim, dtype, nnzpr])	Sparse object containing the orbital connections in a Brillouin zone with possible spin-components
Spin([kind, dtype])	Spin class to determine configurations and spin components.
TightBinding	alias of Hamiltonian