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Qu & Co quantum-code-chemistry

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Documentation Status PyPI version

Qu & Co quantum-code-chemistry is an end-to-end stack which compiles and executes quantum chemistry algorithms for NISQ devices. It takes classical chemistry-package ab-initio calculations to build problem-specifically motivated ansatzes to start a variational algorithm, which finds the groundstate energy of the problem. The package is highly customizable and can be executed on a wide range of simulation backend types, in addition to being able to run on Rigetti’s Forest backend through their cloud-based quantum-processing-unit. Users may configure their own circuits or use built-in functionality based on popular quantum computational chemistry algorithms. We gladly invite users to contribute to this project.

Install (requires Python 3.6+)

$ pip install qucochemistry

Example (requires OpenFermion)

from qucochemistry.vqe import VQEexperiment
from openfermion.hamiltonians import MolecularData
filename = 'molecules/H2_pyscf_equi.hdf5'
molecule = MolecularData(filename=filename)
vqe = VQEexperiment(molecule=molecule)
E = vqe.get_exact_gs()
vqe.start_vqe()
result = vqe.get_results()
print('Difference between VQE optimized and exact GS energy:')
print(str((result.fun-E)/0.0016) + 'kcal/mol')