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v0.2.0

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@sofiasanz sofiasanz released this 28 Feb 14:47
· 65 commits to main since this release
  • Generalized Coulomb repulsion parameter U. Now it can be either a float, or numpy.array. Therefore the on-site Coulomb repulsion does not need to be equal for all atoms. In extension it also allows multi-orbital Hamiltonians.
  • Inclusion of inter-site Coulomb repulsion term (optional feature) through the parameter Uij.
  • Reorganized plot classes in spectrum.py to have LDOS_from_eigenstate to plot the LDOS for a specific wavefunction and LDOS with a desired broadening distribution function, plus other minor changes in classes names.
  • Modified write/read methods. Now the hash matching is optional and not set by default. Also now U can be written as a numpy.ndarray if this is the case
  • Minor bug fixes, cleanups and improvements