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}")
1 maintainer
Metadata
1 maintainer
Release files for openorbitaloptimizer-pyscf 0.2.1
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| openorbitaloptimizer_pyscf-0.2.1.tar.gz | 30.5 kB | With provenance | Details |
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| openorbitaloptimizer_pyscf-0.2.1-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.13 | CPython 3.13 | Linux glibc 2.17+ x86-64 | Details |
| openorbitaloptimizer_pyscf-0.2.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.12 | CPython 3.12 | Linux glibc 2.17+ x86-64 | Details |
| openorbitaloptimizer_pyscf-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.11 | CPython 3.11 | Linux glibc 2.17+ x86-64 | Details |
| openorbitaloptimizer_pyscf-0.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.10 | CPython 3.10 | Linux glibc 2.17+ x86-64 | Details |
Total release size: 87.9 MB
Release files / openorbitaloptimizer_pyscf-0.2.1.tar.gz
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