It contains the code referred to in this article. The repository is meant to provide a detailed PyTorch implementation of the method of Neural Quantum States for three different quantum systems, as a first resource for teaching purposes and also as a guide for those starting in the field.
Repository structure:
.
├── assets/ # Images, logos
├── .gitignore
├── 1_harmonic_oscillator.ipynb # NQS implementation of a quantum HO
├── 2_double_well.ipynb # NQS implementation of a quantum double well
├── 3_hydrogen_atom.ipynb # NQS implementation of a hydrogenoid atom
├── CITATION.cff # Citation file
├── LICENSE # License
├── README.md
├── env.yml # Conda environment
└── requirements.txt # requirements
To install this project in your computer, choose one of the following options:
- Clone the repository:
git clone https://github.com/javier-rozalen/ml-tools-for-qm.git && cd ml-tools-for-qm
- If
conda
is not installed in your system, you can download it from https://docs.conda.io/en/latest/miniconda.html. - Create a conda environment from the
.yml
file in the repository:
conda env create -f env.yml
- Activate the environment:
conda activate ml-tools-for-qm
- Install further requirements:
pip install -r requirements.txt
Coming soon...
There are three code files:
- 1_harmonic_oscillator.ipynb
- 2_double_well.ipynb
- 3_hydrogen_atom.ipynb
They are all in the .ipynb
format, designed to be open with Jupyter Notebook. To open each of them, run the command jupyter notebook file.ipynb
, "file" being one of the three scripts in the list above. Each cell cell has been pre-run, so you should be able to see the outputs from the start, even before running the cells. Below is a demo of the first file being run:
To remove the virtual environment created with Option 1 follow the steps below:
- Make sure your current environment is not
ml-tools-for-qm
, or if it is, type:
conda deactivate
- Remove the environment.
conda remove -n ml-tools-for-qm --all
- Remove the local repository.
Windows: rmdir /S ml-tools-for-qm
Linux/MacOS: rm -r ml-tools-for-qm
If you have any questions or issues, please contact us at jrozalen@ub.edu.