Identify and optimize Quantum Monte Carlo wavefunctions in Pycasino modules.
npx skills add https://github.com/Konjkov/pycasino --skill qmc
Please help me install this Agent Skill. Skill: qmc Source: https://github.com/Konjkov/pycasino/tree/main/.claude/skills/qmc Command: npx skills add https://github.com/Konjkov/pycasino --skill qmc
Use this skill to work with QMC-related files in the Pycasino project, enabling analysis, optimization, and integration of wavefunction components across modules such as wfn.py, slater.py, jastrow.py, backflow.py, dmc.py, vmc.py, cusp.py, harmonics.py, and ppotential.py.
Load the qmc skill to inspect core QMC modules and begin tuning the trial wavefunction using energy calculations within pycasino.
High-intent search queries and answers about installing and using this skill.
To optimize a Quantum Monte Carlo wavefunction, you configure the Slater-Jastrow-backflow components within the Pycasino codebase. The skill supports tuning parameters using optimization methods like varmin, emin, and the linear method to minimize energy.
VMC and DMC workflows differ in their sampling algorithms within Pycasino. VMC uses variational sampling with drift velocity, while DMC uses branching and nonlocal potentials for diffusion-based energy calculations.
You configure cusp conditions and harmonics by modifying the cusp.py and harmonics.py modules in Pycasino. This ensures proper wavefunction behavior near particle coalescence during local and kinetic energy evaluations.
Yes, the skill supports debugging DMC workflows by triggering activations on local energy, kinetic energy, drift velocity, branching, and optimization steps. This streamlines development and issue isolation within the pycasino environment.
You apply backflow transformations when a basic Slater-Jastrow form lacks sufficient correlation in your QMC trial wavefunction. The skill guides configuration of the backflow.py module to improve variational energy accuracy.
You handle nonlocal potentials by configuring the ppotential.py module within the Pycasino codebase. The skill provides actionable guidance for integrating these potentials into your VMC and DMC energy calculations.
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