Generalized Hartree Fock implementation in C99, using LAPACK for Fock matrix diagonalization, OpenMP for tensor contraction parallelization, and the classic Szabo Ostlund "Modern Quantum Chemistry" as reference. This is a work in progress.
About:
This is a Hartree-Fock implementation, based on Szabo/Ostlund's
classic "Modern Quantum Chemistry". The Hartee-Fock method
solves the many-body Schrodinger equation by assuming a single
Slater determinant approximation for the many-body wavefunction.
This describes first-order Coulomb and Exchange interactions
exactly, but completely misses higher-order correlation effects.
At the moment only Restricted HF is supported. The goal is to
support RHF, UHF, and GHF, and eventually to support DFT or GF2
as well.
lapack is required. Eventually, OpenMP will be required as well.
This only works on linux and macos.
Setup:
1. run configure script
2. run build script
3. drink espresso
4. that's it