Scripts and supporting material to validate QMC codes.
Primarily for QMCPACK (http://qmcpack.org/ ), but could be used more generally useful.
Directories:
- LongRange - Ewald summation on a lattice for long range (Coulomb) potentials.
- StochasticReconfiguration - Stochastic reconfiguration for fixed population diffusion Monte Carlo.
- Variational - Demonstration of variational principle for energy of hydrogen and helium atoms.
- Wavefunctions - Various functional forms for wavefunctions.
- Diffusion - Diffusion Monte Carlo
- Estimators - Quantities of interest to compute.
Many of these notebooks use Sympy for symbolic expressions. The notebook Intro to Sympy contains a short guide to Sympy as used in these notebooks.
