MolElec-RS

This programme is meant as an educational project to learn Rust and quantum chemistry. As I learned more about Rust and also about quantum chemistry, I decided to rewrite the programme, as the design choice and the implementation of the previous programme was not well-designed to be able to implement all the features I wanted.

Dependencies

If you use cargo to compile the programme, then all dependencies should be installed automatically. It builds upon the following crates:

• ndarray for the matrix operations
• ndarray-linalg for the linear algebra operations
• rayon for parallelisation
• blas-src for the BLAS backend
• boys for a Rust port of the Fortran version to evaluate the Boys function for molecular integrals