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Tutorials

Welcome to the CHAMP tutorials section. Here you will find step-by-step guides ranging from basic workflows to advanced optimization techniques.

CHAMP and Quantum Package

This series is the core learning path for new users. It demonstrates the seamless integration between Quantum Package (QP) (for wavefunction generation) and CHAMP (for QMC), utilizing the TREXIO file format.

  • Ground State Calculation:

    • Learn to generate HF/DFT wavefunctions in QP.
    • Export to TREXIO.
    • Perform VMC and DMC calculations (energy and optimization) on a water molecule.

  • Excited States Calculation:

    • Generate multi-determinant wavefunctions (CIPSI) for ground and excited states (\(COH_2\)).
    • Optimize wavefunctions specifically for excited states.

Validation Examples

This section provides a comprehensive collection of diverse examples derived from the CHAMP Continuous Integration (CI) test suite. These are excellent for understanding specific features or specific input configurations.