Skip to main content
Ctrl+K
SAFIRE 0.1.0 documentation - Home SAFIRE 0.1.0 documentation - Home
  • Installation
  • User Manual
  • Tutorials
  • Examples
  • afqmctools
  • Current Features
    • Changelog
    • Auxiliary-Field Quantum Monte Carlo
  • Installation
  • User Manual
  • Tutorials
  • Examples
  • afqmctools
  • Current Features
  • Changelog
  • Auxiliary-Field Quantum Monte Carlo

Section Navigation

  • Quantum Chemistry / Molecules
    • 1. Oxygen Atom (UHF Trial Wavefunction)
    • 2. B atom – Semistochastic heatbath CI (SHCI) trial wavefunction
    • 3. N₂ molecule: bond stretching and multi-Slater trial wavefunctions
    • 4. Vanadium Atom (Fully Polarized)
    • 5. Li₂ Molecule with Frozen Core
    • 6. Electron Affinity of Pb: spin-orbit coupling (SOC) in ab initio AFQMC
    • 7. 3d Transition Metal Oxide Benchmark
    • 8. Local Embedding
  • Ab initio solids
    • 1. Si ground state energy and charge density
    • 2. C ground state energy and Density
    • 3. Momentum Distribution of solid Na
    • 4. Bulk modulus of NaCl
    • 5. Band gap of LiH
    • 6. Magnetization of ???
  • Lattice models
    • 1. 4x4 Square Lattice Hubbard Model
    • 2. Stripes and the square Hubbard Model
    • 3. The square Hubbard Model at half filling
    • 4. Observables: Pair Correlation functions
    • 5. Multi-Slater determinant trial wavefunction
    • 6. Hubbard model on a honeycomb lattice
    • 7. Hubbard Model with \(t'\)
    • 8. Emery model on the Lieb lattice
  • Setting Up AFQMC
    • 1. Rectangular Hubbard Model
    • 2. Three-Band Hubbard Model
    • 3. Hubbard-Kanamori Model
    • 4. Hubbard with nth-order hopping
    • 5. Hubbard with Pinning Fields
    • 6. Adding twist angles
    • 7. Hubbard-Stratonovich Transformation Type Override
    • 8. Triangular Hubbard Model
    • 9. Hartree-Fock trial wavefunctions with autoHF
    • 10. using an effective H for autoHF
    • 11. Adding Custom Terms to the Hamiltonian
    • 12. Adding Rashba SOC to the Hamiltonian
  • Running SAFIRE
    • 1. Basic Ground State Energy with CPU build
    • 2. Basic Back-propagation with CPU build
    • 3. Generating a JSON input file
    • 4. Input File Recipes
  • Analyzing AFQMC Results
    • 1. Analyzing Scalar Data
    • 2. Analyzing One-Body Reduced Density Matrix Data
  • Examples
  • Analyzing AFQMC Results

Analyzing AFQMC Results#

Analysis Snippets:

  • 1. Analyzing Scalar Data
  • 2. Analyzing One-Body Reduced Density Matrix Data

previous

4. Input File Recipes

next

1. Analyzing Scalar Data

Created using Sphinx 9.1.0.

Built with the PyData Sphinx Theme 0.19.0.