Haskell-abinitio

See http://felipez.github.io/Haskell-abinitio for documentation.

Description

This package can calculate the Hartree Fock energy of a given molecule geometry and a basis set solving the Roothaan Hall equations through a self consistent field procedure. It uses the Harris Functional as an initial density guess and the DIIS method to greatly improve the convergence. The entire code is written using the Repa library and focusing our efforts on efficiency, parallelism and code readability. Using Haskell’s higher order abstraction we are trying to develop an EDSL appropriate for quantum mechanics problems, creating code operators able to fairly mimic the physical ones.

The original idea of the project can be found at Haskell ab initio