edf-omp
About
edf-omp computes Electron Number Distribution Functions (EDFs) — the probability distribution of finding n electrons in a QTAIM atomic basin. EDFs encode the full statistics of electron population fluctuations, giving direct access to:
- Atomic mean electron populations (charges).
- Electron localisation and delocalization indices.
- Higher-order cumulants revealing multi-centre bonding and electron correlation.
The code is written in Fortran and parallelised with OpenMP, using LAPACK for the required linear algebra. It is designed for high-throughput calculations on large systems.
The compiled binary is also available at the companion GitHub Pages site.
Links
Ángel Martín Pendás
Principal Investigator
Professor of Physical Chemistry at the University of Oviedo. Pioneer of orbital-invariant approaches to chemical bonding, including the Interacting Quantum Atoms (IQA) energy partition and topological electron population statistics.