Quantum Monte Carlo with Pytorch

QMCTorch

• Installation
• Quantum Monte Carlo: a 1 min introduction
• Wave Function ansatz in QMCTorch
• Exploring the results with h5web

Tutorial

• Create a molecule
• Sampling and Energy Calculation of a Water Molecule
• Wave Function Optimization
• Geometry Optimization
• Single GPU Support

Advanced Tutorial

• Correlation and Blocking
• Creating your own Jastrow Factor
• Creating your own Backflow transformation
• Multi CPUS/GPUs support with Horovod

API

• Subpackages
• Module contents

Indices and tables

• Index
• Module Index
• Search Page