sisl
sisl provides basic functionality for interacting with orbitals, atoms, geometries, unit cells and grid functions.
basic, geometry, supercell, atom, atom, orbital
PeriodicTable Orbital SphericalOrbital AtomicOrbital Atom Atoms Geometry SuperCell Grid
The physical matrices used internally in sisl are constructed based on these base classes. However, it may be beneficial to read the specific matrix in physics.matrix.
matrix, sparse-matrix
Quaternion SparseCSR SparseAtom SparseOrbital
A set of classes are utility classes that are used throughout the sisl code and using them will be encouraged in combination with sisl.
In particular oplist is useful when calculating averages in Brillouin zones (see physics.brillouinzone).
~sisl.oplist.oplist ~sisl.utils.PropertyDict