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v1.2.0
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@alejandrojuria alejandrojuria released this 15 Feb 17:27
· 81 commits to master since this release
v1.2.0
e5ca5d6

Changelog:

  • Optimization of the calculation of the interaction matrix elements, resulting in notably faster calculations for systems with large unit cells.
  • Parallelization of exciton velocity method.
  • Removed logging from CrystalDFTConfiguration
  • Added hashing utility
  • Added Catch2 library header to run tests
  • Added multiple regression tests to ensure the reproducibility of the results shown in the Xatu paper
  • Refactored Kubo module with the addition of a routine to compute the oscillator strength
  • Exciton oscillator strengths now also written in absorption calculations
  • Method to add Zeeman Hamiltonian to the single-particle Hamiltonian in System
  • Fixed calculation of the spin of the exciton (spinX method)
  • Removed empty file created by the main executable when the user wanted to compute the absorption (.abs file)
  • Added method to compute the matrix elements of the single-particle velocity.
  • Now totalCells is properly updated when running reduced Brillouin zone calculations.
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