* Document the order of sites/orbitals in finalized builders
* Add calculation of current density
* Re-design the interface of low level systems
considering the following
- We want support for multiple symmetry directions
- Consider making System.hamiltonian a vectorized function. Value functions
should be vectorizable as well (when marked with a decorator?)
- Consider using two-way-compressed uni-directional graphs in systems
advantages:
- The number of edges gets reduced by 1/2.
- The Hermicity of the Hamiltonian is enforced in a more obvious way.
- It's clear at system level which Hamiltonian elements are defined
directly.
- Verify that the graph slicing algorithm continues to work.
* Improve experience when working with sites in a finalized builder
(It should be possible to map sites to nodes efficiently. Probably, the best
way to do it is to sort the sites in finalized builders.)
One could then also RLE compress sites in finalized builders.
* Make Kwant objects pickleable
* Improve lattice.neighbors()
to support the following cases:
- The lattice has lower dimensionality than the space
- Hoppings between sites from two separate lattices
The function should be rewritten in a more robust manner using Delaunay
tessellation from Scipy/QHull and a proper choice of the set of sites on
which to perform the tessellation.
* Implement "inhomogeneous arrays" for ldos and wavefunc
The point is to have ldos or wavefunc return objects that behave like 2d
arrays, where the site index and orbital index are separate. However, this
must work in the general case where the number of orbitals per site varies.
* Go through the documentation and apply consistent linking/naming practice:
We could adopt the scheme that is used in Python's stdlib. See for example
http://docs.python.org/2/library/threading.html
This would mean:
- When referring to functions, we always append "()" to their name.
- Names of objects (types, functions, ...) that are a documented part of
Kwant are always hyperlinks _when_ the object itself is meant.
- Concepts that are meant in a more general sense are not hyperlinked, even if
there exists an object of the same name in Kwant. (Consider the usage of
linking for the term "Thread" in the document linked above.)
* Harmonize numerical tolerances throughout Kwant
By default, a channel should open at the same energy in any solver.
If this is possible, we may want to have one central tolerance setting.
* Plotter: show site upon click
* fix physics.noise (docstring, __all__, etc.)
* Verify that selective plotting works.
* Improve support for imperfect lattices / amorphous systems.
- Provide a "list of atoms" site group
- Allow attaching leads in real space: attach_lead(realspace=True)
- Add example / tutorial
* Write an RGF solver that uses graph/slicer.
* Add support for easily adding magnetic field to a system.
* Allow plotting of infinite systems
* Use sparse linear algebra to calculate bands
However, SciPy's sparse eigenvalues don't seem to work well.
* Allow attaching leads with further than nearest lead unit cell hoppings.
The most easy way to do this is increasing the period of the lead.
Alternatively, generalize modes and InfiniteSystem format.
* In finalized leads, only keep the sites of a single lead unit cell.
* Add support for optimization of lead fundamental domains.
* Incorprorate efficient correlated disorder using scipy.spatial.
* Implement the C solver interface.
* Wrap TB_SIM as a solver.
* Benchmark MUMPS and check whether nested dissection would be useful.
If yes, implement it.
* Consider implementing "models" module, incorporate units into it.
- It is potentially related to vectorized value functions (since modesl are
spatially homogeneous)
- It may also be related to units, which we may borrow from somewhere,
or implement on our own.
* Improve handling of s-matrices with important additional degrees of freedom.
i.e. spin, or electron-hole. Currently, one needs to manually process lead
modes and to perform a basis transformation of the scattering matrix.
* Implement automatic search for discrete symmetries of a tight binding model
and of conservation laws.
* Revisit Symmetry, make it more general. I.e. allow for description of other
discrete symmetries, possibly also symmetries which change site and hopping
values (=gauge symmetries).
* Make an option for plotting hoppings as arcs, in order for overlapping
hoppings to be distinguishable. Also potentially add arrows to the hoppings.
* Adopt mincut/maxflow algorithm from networkx or python-graph to find the best
representation of a lead unit cell. Fixing unit cells could be postponed
until a lead is attached.
* Speed up kwant.digest
by using SipHash and Ziggurat algorithm in C/Cython
* Improve finding of modes with zero velocity or infinite decay length
Right now a mode with truly zero velocity may be incorrectly identified as
propagating or evanescent.
* Implement a pretty printer for lists/tuples of sites
* Ensure 100% test coverage
* Ideas for kwant 2
** Consider whether to use *args or args in System.hamiltonian
** lead_info
Currently, lead_info is either of two things, a sequence of propagating modes or a sequence of self-energies.
- There is no need to have lead_info as an attribute of BlockResult.
- In the case of SMatrix and GreensFunction this attribute should be renamed to what it is, i.e. propagating_modes and selfenergies.
- In cases where a common name is needed (i.e. return value of _make_linear_sys), a better name might be lead_data or solved_leads.
- BlockResult itself could be renamed to something more specific, perhaps GeneralSMatrix.
** Unify the order of indices
For example in wave_function and in PropagatingModes.
** Take advantage of when a system is known to be Hermitian
Either
- omit the lead with most open channels by default when calling smatrix and greens_function or
- verify that the scattering matrix is indeed current-conserving (it might be not due to numerical error)
** lattices
- In add_site_family, the first argument cannot be a general site family, it must be a lattice from lattice.py. We should rename site_family -> lattice in this context. In fact, that argument could be even a Polyatomic lattice (that is not a site family at all).
- The automatically selected other_vectors could be longer but more orthogonal.
** modes
When on a band edge, the calculation of modes should fail in a clear way, for example by raising kwant.UndefinedResultError (itself derived from ValueError). We could also provide a function (tentative name: kwant.tolerate) that turns such exceptions into None values (useful for plotting).
** hamiltonian_submatrix and hamiltonian
Systems have both methods and its confusing which does what.
