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                      Many-body matrix elements calculation using Rust

Code for calculating Ewald sums and matrix elements of norm-conserving pseudopotentials in the basis of Kohn-Sham orbitals, expressed in plane-waves.

Installation as a python package

pip install dopyqo-rs

Make sure to have the following installed, otherwise errors will occur during installation:

• Rust programming language
• GNU scientific library. On a debian (or debian-derived) OS ask your admin to run sudo apt install libgsl-dev.

Development environment instructions

Initilaizing PyO3 project

python3.11 -m venv .venv
source .venv/bin/activate
pip install maturin

For crate versions see notes in this section.

Building python package with maturin develop --release. This will build the package and install it into the Python virtualenv previously created and activated. The package is then ready to be used from python:

$ maturin develop --release
# lots of progress output as maturin runs the compilation...
$ python
>>> import dopyqo_rs

Rust crates version issues

!Do not upgarde ndarray, ndarray-linalg, pyo3 and numpy crates! pyo3 and numpy version 0.23.x depend on ndarray 0.16. ndarray-linalg does not yet support ndarray 0.16. This is also noted in the linalg example of the numpy crate (https://github.com/PyO3/rust-numpy/blob/main/examples/linalg/Cargo.lock). To make pyo3/numpy 0.23.x work with ndarray-linalg you have to manually tweak the Cargo.lock file as they do in the numpy example for linalg (link above). The fact that ndarray-linalg does not yet support ndarray 0.16 is discussed in the following issues on the ndarray-linalg github:

• rust-ndarray/ndarray-linalg#387
• rust-ndarray/ndarray-linalg#380
• rust-ndarray/ndarray-linalg#381

Apperantly ndarray-linalg is not actively maintained as of the 20.12.2024.

Maybe switch to nalgebra which seems to be actively maintained but seems less flexible than ndarray

This all means for now that you should use the following versions:

• pyo3 0.21.0
• numpy 0.21.0
• ndarray 0.15.6
• ndarray-linalg 16.0

Tested with Rust version 1.84.0

Performance testing

To get in-depth information about all function calls in the rust code and also get a bit more performance add the following to the Cargo.toml:

[profile.release]
debug = true       # Debug symbols for our profiler to get in-depth function call information.

then install py-spy via pip (pip install py-spy) and run the following to generate a flamegraph in profile.svg

maturin develop --release
py-spy record -i -n -o profile.svg -- python script_using_dopyqo_rs.py 

Authors

• Erik Schultheis

Contact

Feel free to contact David Melching if you have any questions.

Citation

If you use portions of this code please cite our paper:

@article{Schultheis2025ManyBody,
      title={Many-body post-processing of density functional calculations using the variational quantum eigensolver for Bader charge analysis},
      url={https://arxiv.org/abs/2510.12887},
      DOI={10.48550/ARXIV.2510.12887},
      publisher={arXiv},
      author={Schultheis, Erik and Rehn, Alexander and Breuil, Gabriel},
      year={2025}
}

Acknowledgment

This project was made possible by the DLR Quantum Computing Initiative and the Federal Ministry for Economic Affairs and Climate Action; https://qci.dlr.de/quanticom.