Quameon

I've been working on a Quantum Monte Carlo code implemented in Python. It's called "Quameon" (the name is a mixture of letters from "Quantum Monte Carlo in Python"). There's a SourceForge project for it - here are links to the SourceForge project page, the project web page, and the project wiki.

The code doesn't do much currently, but I mention the project now so I can write blog entries about various aspects of getting the code working.


I'm currently trying to validate that the code works by using HF single particle orbitals (obtained from PyQuante) and no jastrow factor - this should reproduce the HF energy. It seems to work for a few atoms (He, Be, C), after sorting out some normalization issues with the basis sets (apparently all basis sets are not normalized - this doesn't affect the energy, but does affect the eigenvector coefficients). I will need longer runs to be sure. The next step is to profile the code to look for any quick and easy performance tuning opportunities.

The first target (after getting the code running reliably) is to implement several forms for jastrow factors and several VMC parameter optimization algorithms.