Physical quantites

Physical quantities such as Hamiltonian and density matrices are representated through specific classes enabling various handlings.

Spin

Spin([kind, dtype])

Spin class to determine configurations and spin components.

Matrices

EnergyDensityMatrix(geometry[, dim, dtype, ...])	Sparse energy density matrix object
DensityMatrix(geometry[, dim, dtype, nnzpr])	Sparse density matrix object
Hamiltonian(geometry[, dim, dtype, nnzpr])	Sparse Hamiltonian matrix object
DynamicalMatrix(geometry[, dim, dtype, nnzpr])	Dynamical matrix of a geometry
Overlap(geometry[, dim, dtype, nnzpr])	Sparse overlap matrix object

Self energies

Self-energies are specific physical quantities that enables integrating out semi-infinite regions.

SelfEnergy(*args, **kwargs)	Self-energy object able to calculate the dense self-energy for a given sparse matrix
WideBandSE(spgeom, eta)	Self-energy object with a wide-band electronic structure
SemiInfinite(spgeom, infinite[, eta])	Self-energy object able to calculate the dense self-energy for a given SparseGeometry in a semi-infinite chain.
RecursiveSI(spgeom, infinite[, eta])	Self-energy object using the Lopez-Sancho Lopez-Sancho algorithm
RealSpaceSE(parent, semi_axis, k_axes[, unfold])	Bulk real-space self-energy (or Green function) for a given physical object with periodicity
RealSpaceSI(semi, surface, k_axes[, unfold])	Surface real-space self-energy (or Green function) for a given physical object with limited periodicity

Bloch’s theorem

Bloch’s theorem is a very powerful procedure that enables one to utilize the periodicity of a given direction to describe the complete system.

Bloch(*bloch)

Bloch's theorem object containing unfolding factors and unfolding algorithms