finite-size-effects

Repository for methods used to correct finite-size errors in quantum chemistry calculations with periodic boundary conditions. Jupyter notebooks with examples are included.

Prerequisites:

1. pyscf >= 2.7.0
2. numpy >= 1.26.3
3. scipy >= 1.13.1

Alternatively, one may create a new environment from fs-effects-conda-env.yml, and everything should work out of the box

conda env create -f fs-effects-conda-env.yml --name finite-size-effects