Python code for the a posteriori estimation of Gaussian-type orbital basis set errors on diatomic molecules with one-electron. This code is used in our paper A posteriori error estimates for Schrödinger operators discretized with linear combinations of atomic orbitals available on arXiv.
Python 3.10.12 with the libraries:
- numpy, scipy, sympy, PySCF (https://github.com/pyscf/pyscf) for computations;
- h5py for saving results;
- matplotlib for plotting results.
In the root directory, run
make install
make test
python3 run.py
This program runs all calculations at once, stores results in pickle format and then generates figures in the img directory. Note that the out directory of the present git repo already contains all precalculated results that enable to reproduce figures. The input data in the dat directory contains finite element solutions used as a reference and obtained by HelFEM (https://github.com/susilehtola/HelFEM).
Disclaimer: Running all the computations from scratch takes around 1 week on a supercomputer and allocates more than 20 gigs of memory. Use with caution. Dedicated script for long computations:
./run_long.sh
Mi-Song Dupuy (Sorbonne Université), Geneviève Dusson (Université de Franche Comté, CNRS), Ioanna-Maria Lygatsika (Sorbonne Université).
Contributor: Susi Lehtola (University of Helsinki)
Support of the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement EMC2 No 810367).