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
Index
Index