quchem is a python library for quantum chemistry VQE simulations.
The quchem
module:
- Uses PySCF to obtain the molecular Hamiltonian of a system of interest
- Can use Psi4 to obtain the molecular Hamiltonian of a system of interest too
- The openfermion library converts this to a qubit Hamiltonian
- Currently only the Jordan-Wigner and bravyi-kitaev transforms are used
quchem is a pure python package. The code is hosted on github and if the dependencies are satisfied, a development version can be installed directly by cloning the github repo and running:
git clone https://github.com/AlexisRalli/VQE-code.git
pip install -r requirements.txt
python setup.py develop
Note
To install Psi4 please follow Psi4_install for anaconda distribution do:
conda config --add channels http://conda.anaconda.org/psi4
#check
cat ~/.condarc
>> channels:
- http://conda.anaconda.org/psi4
- defaults
#to install
conda install psi4
Note
TensorFlow version 1 required for one optimizer (only requires installing if used)! To install for anaconda distribution do:
conda install -c conda-forge tensorflow=1.15
The full documentation can be found at: http://quchem.readthedocs.io/en/latest/.