Metadata-Version: 2.1
Name: quantnbody
Version: 1.0.1
Summary: A python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
Home-page: https://github.com/SYalouz/QuantNBody
Author: Saad Yalouz, Martin Rafael Gulin, Sajathan Sekaran
Author-email: yalouzsaad@gmail.com
License: UNKNOWN
Keywords: quantum physics and chemistry,quantum many-body systems,exact diagonalization
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License 
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: scipy
Requires-Dist: numpy
Requires-Dist: numba



![](logo.png)

# QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.
 
[![License](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.6565736.svg)](https://doi.org/10.5281/zenodo.6565736)

QuantNBody is dedicated to the manipulation of quantum N-body systems ranging from many-electron to many-bosons hamiltonians.
It provides a quick and easy way to build many-body operators and get access
(in a few python lines) to important quantities/objects such as :
 
- The decomposition of a wavefunction in a many-body basis
- The 1-body, 2-body (...) reduced density matrices (espressed in the Molecular orbital or spinorbital basis)
- The spin operators S^2, S_z (for fermionic system expressed in a many-body basis)
- ...
 
Hamiltonians already implemented:

- Ab initio electronic structure Hamiltonian (needs psi4 or PySCf to provide the electronic integrals)
- Fermi-Hubbard molecules Hamiltonians ( parameters given by the user )
- Bose-Hubbard Hamiltonians ( parameters given by the user )

Methods one can implement from scratch with the tools from QuantNBody (see the Example folder):
- FCI : Full Configuration Interaction
- CAS-CI : Complete Active Space CI  
- SA-CASSCF : State-Averaged  CAS Self-Consistent Field (with orbital optimization)
- ...


