My_BigDFT

Contents:

  • Code Documentation
    • Input and Output files
    • DFT Classes
      • Job
      • Workflows
    • Machine Learning Classes
  • DFT Tutorials
My_BigDFT
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DFT ClassesΒΆ

The classes used to make DFT calculations

  • Job
  • Workflows
    • AbstractWorkflow and Workflow
    • Convergence classes
    • Electronic and vibrational polarizability tensors
    • Phonon energies, infrared and Raman spectra
    • Geometry optimization (Geopt)
    • Dissociation curve
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© Copyright 2019, Maxime Moriniere, Olivier Malenfant-Thuot

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