TurboGenius Manual

TurboGenius is the main user-facing interface for running ab initio quantum Monte Carlo (QMC) workflows with TurboRVB. Use this manual when you want a higher-level CLI or Python interface for standard calculations, tutorials, and command-level guidance.

Choose Where to Start

Getting Started

Install TurboGenius and understand the standard workflow before moving to larger examples.

• Open Installation

• Open Basic Workflow

Tutorials

Learn from end-to-end examples, starting from the hydrogen dimer and extending to periodic systems and finite-size corrections.

• Open Tutorials

Reference Guide

Look up CLI subcommands, options, file conventions, and command behavior when you already know what you want to run.

• Open General Description

• Open Command Reference

Troubleshooting Guide

Check common pitfalls, diagnostics, and recovery steps when a calculation or workflow does not behave as expected.

• Open Troubleshooting Guide

Package Layers

TurboGenius provides a higher-level interface to TurboRVB from both Python and the terminal. For example, makefort10.x → Makefort10_genius and turborvb.x → VMC_genius expose common workflows through simpler interfaces.

The lower-level package pyturbo provides more direct building blocks such as Makefort10 and Convertfort10mol. Most users should start from TurboGenius and move to pyturbo only when they need finer-grained scripting control.

Reference

K. Nakano et al., TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods, J. Chem. Phys. 159, 224801 (2023).