MiniHF

MiniHF: A minimal pedagogical implementation of Hartree-Fock calculation from scratch.

Features

• Restricted Hartree-Fock (RHF) - For closed-shell systems
• Unrestricted Hartree-Fock (UHF) - For open-shell systems with different alpha/beta electron counts
• Restricted Open-shell Hartree-Fock (ROHF) - For open-shell systems with spatial orbital restrictions
• Generalized Hartree-Fock (GHF) - For non-collinear spin systems

Installation

git clone https://github.com/yourusername/minihf.git
cd minihf
pip install -e .

Quick Start

from minihf.molecule import Molecule
from minihf.basis import BasisSet
from minihf.hamiltonian import Hamiltonian
from minihf.scf import HFSolver

# Build molecule (H2)
mol = Molecule.build(["H 0 0 0", "H 0 0 0.74"], charge=0, multiplicity=1)

# Build basis set
basis = BasisSet.build(mol, 'sto-3g.nwchem')

# Build Hamiltonian
ham = Hamiltonian.build(mol, basis)

# Initialize solver and run RHF calculation
hf = HFSolver(ham)
results = hf.rhf()

print(f"Total energy: {results['energy_total']}")

Running Tests

cd minihf
python -m pytest tests/ -v