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Workflows

This section provides step-by-step guides for common calculation workflows in CHAMP.

Categories

  • Input Preparation:
    Guides on preparing input files, including geometry conversion, basis set generation, and Jastrow tuning.

  • Molecular Systems:
    Workflows specific to isolated molecules, such as VMC optimization, DMC production runs, and excitation energy calculations.

  • Solid-State Systems:
    Workflows for periodic systems, including supercell construction and equation of state calculations.

  • Benchmark & Testing:
    Standard benchmark calculations to verify installation and performance (e.g., H2 dimer, LiH).

General Advice

Before running large-scale production calculations, it is highly recommended to: 1. Run a small test case (like the H2 dimer benchmark) to ensure the code is working correctly. 2. Start with a coarse VMC optimization to get reasonable parameters before refining them. 3. Always check the Output Analysis to verify convergence.