Add first and second derivative calculation to kwant.physics.Bands,
and allow eigenvectors to be optionally returned.

See merge request kwant/kwant!262

The 'out' parameter is only used when you don't want numpy to
allocate a new array for the result, which is not the case here.

kloss authored 6 years ago and Joseph Weston committed 6 years ago

np.linalg.eigvalsh returns eigenvalues already in ascending order

There is nothing that consumes lead_paddings right now, but it will be useful
for plotting and gauge fixing.
Closes #266.

Closes #232.
We can further improve on this behavior if we provide a useful class of
callables that can efficiently represent itself in printed form, however this
change is an immediate improvement of plot quality.

maint: clear up warnings in tests

See merge request kwant/kwant!270

This silences a deprecation warning on scipy < 1.2 and numpy > 1.15.

add automatic Peierls phase calculation

Closes #19

See merge request kwant/kwant!219

Co-authored-by: Pablo Piskunow <pablo.perez.piskunow@gmail.com>
Co-authored-by: Daniel Varjas <dvarjas@gmail.com>

use the shift-inverse method for finding sparse eigenvalues
in the finite system tutorial.

See merge request kwant/kwant!265

This avoids "sparse efficiency" warnings.

add testing environment specification as Dockerfiles and conda environments

See merge request kwant/kwant!260

Sometimes the testing jobs fail because the build artifacts
are removed.

Only builds testing images when the relevant dockerfile/conda envs
have changed.

+ factor kernel (jackson or lorentz etc.) into separate functions, and
  expose these as part of the API
+ factor out the random vector factory, and allow to specify finite
  collections of vectors (e.g. for sampling over some subdomain)
+ implement KPM expansion of correlators, and add a factory function
  for calculating conductivity.

Closes #138

See merge request kwant/kwant!218