QM_sim

Python library for simulation of quantum mechanical systems. The documentation is available on GitHub pages.

Features

• 1D, 2D, and 3D systems
• Choice of finite difference scheme
• Zero and periodic boundary conditions
• Stationary and temporal solutions
• Plots

Planned features

• Transfer matrix for transmission ect.
• Proper testing

Installation

pip install qm-sim

To be able to use the PyTorch backend for eigenvalue calculations, run the following command:

pip install qm-sim[torch]

This will install the cpu-version of the package. To run GPU calculations, install the version for your system at the PyTorch website instead.

Usage

Examples are provided in the examples/-folder. These are enumerated with increasing level of simulation complexity.

Contribution

To contribute, please open a pull request to the dev-branch on GitHub.

Linting

When opening a PR, a linting check is performed. To ensure your contribution passes the checks, you can run the following

$ pip install .[linting]
$ black src/qm_sim
$ isort src -m 3 --trailing-comma
$ pylint src --fail-under=7

Setup

The following is an example of how to set up VS Code for development, adapt to your IDE of choice.

TL;DR:

• pip install -e . to install in an editable state

Requirements

• VS Code
  • Python extension
• Python 3.10 or above

Steps

1. Clone the repo recursively and open the repo in VS Code. If not cloned recursively, initialize the submodules with git submodule update --init
2. Press f1, and run Python: Create Environment. Select .venv
3. Open a new terminal, which should automatically use the virtual environment. If not, run .venv\Scripts\activate on Windows, or source .venv/bin/activate on Unix
4. In the same terminal, run pip install -e .[test] to install the current directory in an editable state, and the testing utility Pytest
5. To run tests, press f1 and run Python: Configure Tests. Choose pytest. Run tests in the testing menu