edf — Electron Number Distribution Functions¶
edf computes the probability distribution \(p(n_1, n_2, \ldots, n_m)\) of finding exactly
\(n_1\) electrons in fragment 1, \(n_2\) electrons in fragment 2, …, and \(n_m\) electrons in
fragment \(m\) of a molecule. It reads an aimpac .wfn wavefunction file (from GAMESS or
Gaussian) together with an Atomic Overlap Matrix (AOM) and produces a complete electron-number
distribution for any user-defined partitioning of molecular space.
Developed by E. Francisco & A. Martín Pendás (University of Oviedo), © 2022.
What edf computes¶
Given a wavefunction and a set of \(m\) non-overlapping, space-filling fragments:
- The full EDF: \(p(n_1, \ldots, n_m)\) — probability of each electron configuration.
- Spin-resolved EDF: separate alpha and beta electron distributions.
- Spinless EDF: sum over spin to get total-electron distributions.
- Average populations \(\langle n_i \rangle\) and delocalization indices \(\delta(i,j)\).
- Covariance matrices and mutual information entropy (optional).
- Localized MOs via Cioslowski isopycnic localization (optional).
- DAFH, EOS/Lewis structures, real-space resonance structures (optional analyses).
Basin types supported¶
| Type | Source program |
|---|---|
| QTAIM atomic basins | PROMOLDEN, PROAIM, TOPMOD, AIMALL |
| ELF basins | TOPMOD |
| Fuzzy atomic basins (Mulliken, Löwdin, MinDef, Becke, promolecular) | Computed internally |
Wavefunction types¶
- Single-determinant: RHF, ROHF, UHF (closed-shell fast path via
ioverlap = -11). - Multi-determinant: CASSCF. Determinant coefficients are read from the
.wfnfile (GAMESS format).
Two binaries¶
| Binary | Build command | OpenMP | BLAS |
|---|---|---|---|
edf |
make |
Compiled in, not active (static link) | Bundled static |
edf-omp |
make edf-omp |
Active | System dynamic |
See Performance (edf-omp) for details on when and how to use edf-omp.
Basic usage¶
./edf-omp < input.edfinp > output.edfout
Input is read from stdin; output goes to stdout. See Quick Start for a complete worked example.