QMCPACK Manual
v3.17.1
Contents:
Introduction
Features of QMCPACK
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
Output Overview
Analyzing QMCPACK data
Periodic LCAO for Solids
Selected Configuration Interaction
Spin-Orbit Calculations in QMC
Auxiliary-Field Quantum Monte Carlo
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 on Docker Containers
QMCPACK Design and Feature Documentation
Development Guide
Appendices
QMCPACK Manual
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