HartreeFockRustProgram

This is a reimplementation of the HartreeFockPythonProgram in Rust from NickelAndCopper's YouTube Playlist (also, here is the GitHub for the HatreeFockPythonProgram).

Currently the code is set up with the STO-3G basis set for Hydrogen, based on the values available from the Basis Set Exhange

STO-3G Reference: Ref

Build Instructions

Dependencies:

• Rust toolchain:
  • cargo
  • rustc
• gsl - GNU Scientific Library
• OpenBLAS

Clone the repo:

git clone https://github.com/jlheflin/HartreeFockRustProgram.git

Rust Build

Run cargo build:

cd ./HatreeFockRustProgram
cargo build

Run the program:

cargo run
# OR
./target/debug/hf_rust

Build Result

The output should be the following:

Total Energy: -1.0659994615565611

References

Pritchard, Benjamin P., Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus. 2019. “New Basis Set Exchange: An Open, up-to-Date Resource for the Molecular Sciences Community.” Journal of Chemical Information and Modeling 59 (11): 4814–20. https://doi.org/10.1021/acs.jcim.9b00725.