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Package for tight-binding calculations

Project description

Documentation: http://pybinding.site/

v0.9.5 | 2020-08-30

It has been a long time since the last version was released. The Python ecosystem has changed quite a bit in the meantime and this has led to a number of compatibility issues when installing or running pybinding. The main purpose of this new version is to bring this library back to life with lots of compatibility fixes and general modernization.

That said, a couple of new features have also snuck in: site and hopping generators should help with the creation of more general models that were not possible before. They make it possible to create heterostructures and systems with various forms of disorder.

Thank you to [@MAndelkovic (Miša Anđelković)](https://github.com/MAndelkovic) for making this release possible! And thanks to everyone who reported the various issues.

#### Necromancy

#### General bug fixes

  • Fixed reversed order of Lattice.reciprocal_vectors(): it should be a_n * b_n = 2pi but it was accidentally a_n * b_{N-n} = 2pi.
  • Fixed incorrect Hamiltonian construction in cases where complex hoppings were used together with translational symmetry.

#### New features

  • Added @site_generator which can be used to add new sites independent of the main Lattice definition. This is useful for creating heterostructures or defects with various add-atoms. See the new “Generators” section of the tutorial.
  • @hopping_generator has been promoted to a regular feature and added to the tutorial. It’s useful for creating additional local hoppings around existing sites or connecting completely new sites which were added by a @site_generator.
  • Added System.count_neighbors() which counts the neighbors each site has. Useful for finding edge atoms. Generators can request system as an argument so that they can stitch new atoms to the edges. See the API reference for @site_generator and @hopping_generator.
  • @site_state_modifier`s and `@site_position_modifier`s can now be freely ordered. Before this, all state modifiers would be evaluated first and then all position modifiers. Now, they will be evaluated in the exact order in which they are given to `Model. Take care: this may change the behavior of some existing models but it will give more control to create new models which not possible before.

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