To install the right libraries, start with a clean python 3.7 environment with numpy and matplotlib.
Install PySCF 1.7.1
With pip:
pip install pyscf==1.7.1
Or conda:
conda install -c pyscf pyscf==1.7.1
If you want to run CASCI calculations with this code, find your pyscf installation folder (usually in {Name of environment}/lib/python3.7/site-packages/pyscf), and please copy the file casci.py from this repository to the pyscf/mcscf/ folder and overwrite.
Now install the adapted code of OpenFermion and the OpenFermion-PySCF interface from my Fork repositories:
git clone https://github.com/Emieeel/OpenFermion.git
Go to the right branch (important!) and install:
cd OpenFermion
git checkout 1normcalc
python -m pip install -e .
Same with the PySCF interface:
git clone https://github.com/Emieeel/OpenFermion-PySCF.git
cd OpenFermion-PySCF
git checkout localorb
python -m pip install -e .
Finally if you want to visualize molecules in a jupyter notebook, you can install py3Dmol.
To install py3dmol with pip, run
pip install py3Dmol
To install py3dmol with conda, run
conda install -c conda-forge py3dmol
Now you're ready to go!
For a tutorial to Calculating the 1-norm for different orbitals and molecules, see the notebook 1normcalc.ipynb in this repository.