(Py)BigDFT Tutorials

In this page you may found different tutorials and exercises that will help you in the usage of BigDFT. There are two main different categories, one associated to the usage of the code to perform calculations, and the second is more related to the post-processing tools that the PyBigDFT package offers to ease the extraction of scientific data.

• Running the code

• Basics of BigDFT: first runs and managing different calculations, N2 molecule as example
• Solution of N2 exercise: Handling the log files
• Usage of SystemCalculator Instance
• Usage of Dataset class
• Polarizability tensor of a molecule
• Running a wavelet computation on a \(CH_4\) molecule
• The wavelet basis set, a convergence study
• Construction of the input dataset dictionaries

• Examining and postpocessing the output

• Analyze a BigDFT run