My_BigDFT

Contents:

  • Code Documentation
  • MyBigDFT tutorials
    • Manipulate BigDFT input files
    • Run BigDFT and manipulate its output files
    • Convergence classes
    • Compute the electronic polarizability tensor
    • Compute the phonons and the Raman spectrum
    • Compute the phonons and the infrared spectrum
    • Compute the vibrational polarizability tensor
    • Dissociation curve
    • Geometry optimization
  • Exercises
My_BigDFT
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  • MyBigDFT tutorials
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MyBigDFT tutorialsΒΆ

Basic classes:

  • Manipulate BigDFT input files
  • Run BigDFT and manipulate its output files

Workflows:

  • Convergence classes
  • Compute the electronic polarizability tensor
  • Compute the phonons and the Raman spectrum
  • Compute the phonons and the infrared spectrum
  • Compute the vibrational polarizability tensor
  • Dissociation curve
  • Geometry optimization
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© Copyright 2019, Maxime Moriniere, Olivier Malenfant-Thuot

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