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https://github.com/qiskit-community/qiskit-nature-pyscf
Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
https://github.com/qiskit-community/qiskit-nature-pyscf
Last synced: 17 days ago
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Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
- Host: GitHub
- URL: https://github.com/qiskit-community/qiskit-nature-pyscf
- Owner: qiskit-community
- License: apache-2.0
- Created: 2022-10-20T13:04:07.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2024-02-23T13:44:34.000Z (4 months ago)
- Last Synced: 2024-06-02T17:24:55.542Z (28 days ago)
- Language: Python
- Homepage:
- Size: 179 KB
- Stars: 17
- Watchers: 8
- Forks: 10
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE.txt
- Code of conduct: CODE_OF_CONDUCT.md
- Codeowners: .github/CODEOWNERS
Lists
- awesome-qiskit - Qiskit Nature PySCF - Qiskit nature pyscf is a third-party integration plugin of qiskit nature and pyscf. (Community)
README
# Qiskit Nature PySCF
[](https://opensource.org/licenses/Apache-2.0)[](https://github.com/qiskit-community/qiskit-nature-pyscf/actions?query=workflow%3A"Nature%20PySCF%20Unit%20Tests"+branch%3Amain+event%3Apush)[](https://github.com/qiskit-community/qiskit-nature-pyscf/releases)[](https://pypi.org/project/qiskit-nature-pyscf/)[](https://coveralls.io/github/qiskit-community/qiskit-nature-pyscf?branch=main)
**Qiskit Nature PySCF** is a third-party integration plugin of Qiskit Nature + PySCF.
## Installation
We encourage installing Qiskit Nature PySCF via the pip tool (a python package manager).
```bash
pip install qiskit-nature-pyscf
```
**pip** will handle all dependencies automatically and you will always install the latest
(and well-tested) version. It will also install Qiskit Nature if needed.
If you want to work on the very latest work-in-progress versions, either to try features ahead of
their official release or if you want to contribute to Qiskit Nature PySCF, then you can install from source.
## Usage
This plugin couples the APIs of PySCF and Qiskit Nature, enabling a user of PySCF to leverage
Quantum-based algorithms implemented in Qiskit to be used in-place of their classical counterparts.
### Active Space Calculations
One very common approach is to use a Quantum algorithm to find the ground state in an active space
calculation. To this extent, this plugin provides the `QiskitSolver` class, which you can inject
directly into your `CASCI` or `CASSCF` simulation objects of PySCF.
Below we show a simple example of how to do this.
```python
from pyscf import gto, scf, mcscf
import numpy as np
from qiskit.primitives import Estimator
from qiskit_algorithms import VQE
from qiskit_algorithms.optimizers import SLSQP
from qiskit_nature.second_q.algorithms import GroundStateEigensolver
from qiskit_nature.second_q.circuit.library import HartreeFock, UCCSD
from qiskit_nature.second_q.mappers import ParityMapper
from qiskit_nature_pyscf import QiskitSolver
mol = gto.M(atom="Li 0 0 0; H 0 0 1.6", basis="sto-3g")
h_f = scf.RHF(mol).run()
norb = 2
nalpha, nbeta = 1, 1
nelec = nalpha + nbeta
cas = mcscf.CASCI(h_f, norb, nelec)
mapper = ParityMapper(num_particles=(nalpha, nbeta))
ansatz = UCCSD(
norb,
(nalpha, nbeta),
mapper,
initial_state=HartreeFock(
norb,
(nalpha, nbeta),
mapper,
),
)
vqe = VQE(Estimator(), ansatz, SLSQP())
vqe.initial_point = np.zeros(ansatz.num_parameters)
algorithm = GroundStateEigensolver(mapper, vqe)
cas.fcisolver = QiskitSolver(algorithm)
cas.run()
```
More detailed information for this plugin can be found in its
[Documentation](https://qiskit-community.github.io/qiskit-nature-pyscf/). For further
information and explanations we recommend to check out the documentation of
[PySCF](https://pyscf.org/) and [Qiskit Nature](https://qiskit-community.github.io/qiskit-nature/).
## Citation
If you use this plugin, please cite the following references:
- PySCF, as per [these instructions](https://github.com/pyscf/pyscf#citing-pyscf).
- Qiskit, as per the provided [BibTeX file](https://github.com/Qiskit/qiskit/blob/master/Qiskit.bib).
- Qiskit Nature, as per https://doi.org/10.5281/zenodo.7828767