Topological Analysis

A versatile program for the topological analysis of scalar fields in crystals and molecules, including electron density, ELF, and non-covalent interaction index. Developed by Alberto Otero-de-la-Roza with contributions from the QTCOVI group.

High-performance Fortran code for computing Electron Number Distribution Functions (EDFs) in real-space atomic basins, accelerated with OpenMP parallelism and LAPACK.

A high-performance Fortran code for topological analysis of electron densities and pair densities, implementing QTAIM, IQA, electron localisation function (ELF), and delocalization indices.