Physical objects

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
  • Multiple quantities
  • Parallel calculations
• Physical quantites
  • Spin
  • Matrices
  • Self energies
  • Bloch’s theorem
• Electron related functions
  • DOS
  • PDOS
  • COP
  • berry_phase
  • ahc
  • shc
  • conductivity
  • wavefunction
  • spin_moment
  • spin_contamination
  • Supporting classes
• Phonon related functions
  • DOS
  • PDOS
  • Supporting classes
• Distribution functions
  • get_distribution
  • gaussian
  • lorentzian
  • fermi_dirac
  • bose_einstein
  • cold
  • step_function
  • heaviside

Low level objects

The low level objects are the driving objects for some of the physical objects found here. They are rarely (if ever) required to be used, but they may be important for developers wishing to extend the functionality of sisl using generic class-structures. For instance the Hamiltonian inherits the SparseOrbitalBZSpin class and EigenvalueElectron inherits from Coefficient.

States

degenerate_decouple(state, M)	Return vec decoupled via matrix M
Coefficient(c[, parent])	An object holding coefficients for a parent with info
State(state[, parent])	An object handling a set of vectors describing a given state
StateC(state, c[, parent])	An object handling a set of vectors describing a given state with associated coefficients c

Sparse matrices

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