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WannierFunctions

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Construct maximally localized Wannier functions

Largely adapted from https://github.com/antoine-levitt/wannier

Functionalities

  • Spread functional: Marzari and Vanderbilt (1997)
  • Disentanglement: frozen window
  • Variational Wannier functions

TODO

  • Outer window (disentanglement window)
  • spread functional by Stengel and Spaldin
  • Symmetry
  • run_wannier_minimization modifies U
  • Computing wbs
  • Modularize params
  • Reduce compilation time
  • Test systems where W90 line search fails
  • Read kpoints, lattice, ... from win file (kpoint: currently kmesh.pl order is required.)

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