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A Wannier90 python interface for PySCF
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README.md

pyWannier90: A Wannier90 python interface for PySCF

News:

  • pyWannier90 is now available for wannier90 community, check it out here.

Current functions:

  • Exporting *.xsf for VESTA
  • Save and load a wave function from a PySCF calculations.

Future functions:

  • Testing with wannier90-3.0.0
  • Constructing MLWF-based Hamiltonian for correlation treatment
  • Topological analysis using MLWFs
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