openorbitaloptimizer-pyscf 0.2.0

Python bindings for OpenOrbitalOptimizer SCF library

OpenOrbitalOptimizer for PySCF

This repository provides an implementation of the OpenOrbitalOptimizer for the PySCF quantum chemistry package.

Installation

The recommended way to install the OpenOrbitalOptimizer for PySCF is via Conda. You can create a new Conda environment with the required dependencies using the provided environment.yml file:

mamba env create -f environment.yml
mamba activate ooo-python

After activating the environment, you can install the OpenOrbitalOptimizer for PySCF using pip:

pip install openorbitaloptimizer-pyscf

Usage

You can use the OpenOrbitalOptimizer for PySCF in your Python scripts as follows:

from pyscf import gto, scf
from openorbitaloptimizer.pyscf import open_orbital_optimizer

mol = gto.M(
    atom='H 0 0 0; H 0 0 1',
    basis='sto-3g',
)
mf = scf.RHF(mol)
mf = open_orbital_optimizer(mf)
energy = mf.kernel()

print(f"Optimized energy: {energy}")