QMCPACK Manual

Contents:

  • Introduction
  • Features of QMCPACK
  • Citing QMCPACK
  • QMCPACK’s Performance Portable Implementation
  • Obtaining, installing, and validating QMCPACK
  • Running QMCPACK
  • Units used in QMCPACK
  • Input file overview
  • Specifying the system to be simulated
  • Trial wavefunction specification
  • Hamiltonian and Observables
  • Quantum Monte Carlo Methods
  • Walker Data Logging
  • Output Overview
  • Analyzing QMCPACK data
  • Periodic LCAO for Solids
  • Selected Configuration Interaction
  • Spin-Orbit Calculations in QMC
  • Auxiliary-Field Quantum Monte Carlo
  • QMCPACK Examples
  • Lab 1: MC Statistical Analysis
  • Lab 2: QMC Basics
  • Lab 3: Advanced molecular calculations
  • Lab 4: Condensed Matter Calculations
  • Lab 5: Excited state calculations
  • AFQMC Tutorials
  • Additional Tools
  • External Tools
  • Contributing to the Manual
  • Unit Testing
  • Integration Tests
  • GitHub Actions CI on QMCPACK
  • Workflow Steps
  • Static Analysis Workflow
  • Running QMCPACK in Docker Containers
  • QMCPACK Design and Feature Documentation
  • Development Guide
  • Appendices
QMCPACK Manual
  • Search

© Copyright 2025, QMCPACK Developers.

Built with Sphinx using a theme provided by Read the Docs.