HANDE QMC
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User’s guide
Introduction
Some geography…
Prerequisites
Compilation
Test suite
Usage
Input file
Interacting with running calculations
Analysis
Generating integrals
Tips
Old (removed) functionality
Tutorials
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Developers’ Guide
Notes on Releases
Bibliography
HANDE QMC
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User’s guide
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User’s guide
¶
Introduction
Some geography…
Prerequisites
Dependencies
Bundled dependencies
Optional dependencies
Compilation and installation notes
Compilation
Compilation using CMake
Compilation
Test suite
What if the tests fail?
Skipping Tests
Adjusting Test Tolerances
Usage
Parallel Usage
Input file
Systems
Calculations
Utilities
Appendix
Interacting with running calculations
Analysis
FCIQMC and CCMC
Canonical Total Energy MC
DMQMC
Generating integrals
A short tutorial for generating FCIDUMPs by Psi4
FCIDUMP format
Basis indices
Symmetry
Tips
Compilation
Plotting calculation output using gnuplot
Old (removed) functionality
Tutorials
Full Configuration Interaction Quantum Monte Carlo
Initiator Approximation to FCIQMC
Semi-Stochastic FCIQMC
Coupled Cluster Monte Carlo
Density Matrix Quantum Monte Carlo
Interaction Picture Density Matrix Quantum Monte Carlo
Canonical Estimates
Shoulder Plots
Solid state calculations
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