https://qtcovi.github.io/tag/fortran/FortranHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/media/icon_hu11734318148517933569.pnghttps://qtcovi.github.io/tag/fortran/https://qtcovi.github.io/software/edf-omp/Mon, 01 Jan 2024 00:00:00 +0000https://qtcovi.github.io/software/edf-omp/<h2 id="about">About</h2> <p><strong>edf-omp</strong> computes <strong>Electron Number Distribution Functions</strong> (EDFs) — the probability distribution of finding <em>n</em> electrons in a QTAIM atomic basin. EDFs encode the full statistics of electron population fluctuations, giving direct access to:</p> <ul> <li>Atomic mean electron populations (charges).</li> <li>Electron localisation and delocalization indices.</li> <li>Higher-order cumulants revealing multi-centre bonding and electron correlation.</li> </ul> <p>The code is written in Fortran and parallelised with <strong>OpenMP</strong>, using <strong>LAPACK</strong> for the required linear algebra. It is designed for high-throughput calculations on large systems.</p> <p>The compiled binary is also available at the companion <a href="https://qtcovi.github.io/edf-omp/" target="_blank" rel="noopener">GitHub Pages site</a>.</p> <h2 id="links">Links</h2> <ul> <li><a href="https://github.com/QTCOVI/edf-omp" target="_blank" rel="noopener">GitHub repository</a></li> <li><a href="https://qtcovi.github.io/edf-omp/" target="_blank" rel="noopener">Web page &amp; downloads</a></li> </ul>