Examples¶
The test/ directory contains five reference cases that cover the main usage modes of edf. All input (.edfinp), wavefunction (.wfn), AOM (.aom), and reference output (.edfout) files are included.
Run any example from the test/ directory:
cd test/
OMP_NUM_THREADS=4 ../edf-omp < <name>.edfinp > /tmp/<name>.out
| Example | System | WFN type | Groups | Key features |
|---|---|---|---|---|
| H6 ring | H₆ | RHF | 6 (one H each) | Basic QTAIM EDF |
| N5+ cation | N₅⁺ | RHF | 4 (asymmetric) | PROBCUT, AOMNORM |
| CH4 CASSCF | CH₄ | CASSCF | default (each basin) | Multi-det, spin-split |
| N2H2 CASSCF | N₂H₂ | CASSCF | 3 | PROBCUT -1, AOMNORM |
| N2 CASSCF+rhfmode | N₂ | CASSCF | default | Natural orbitals, RHF-like path |
Regression testing¶
There is no automated test runner. To validate a change, diff the new output against the committed reference:
cd test/
OMP_NUM_THREADS=1 ../edf-omp < h6.edfinp > /tmp/h6_new.out
diff <(grep -v 'Calculation starts\|Calculation ends' h6.edfout) \
<(grep -v 'Calculation starts\|Calculation ends' /tmp/h6_new.out)
Acceptable differences:
- Timestamp lines (Calculation starts/ends).
- Last-digit (1-ULP) floating-point variations from different LAPACK routine ordering.
- Different ordering of degenerate eigenvectors in EOS output (both valid).