Quick Start¶
This page walks through a complete EDF calculation for H₆ — the simplest test case
in the test/ directory.
What you need¶
- A wavefunction file:
h6.wfn(GAMESS/Gaussian.wfnformat) - An Atomic Overlap Matrix file:
h6.aom(from PROMOLDEN or another AOM source) - An input file:
h6.edfinp - The
edf-ompbinary in the parent directory
The input file¶
0
h6.aom
h6.wfn
ngroup 6
1 1
1 2
1 3
1 4
1 5
1 6
end
Line by line:
| Line | Content | Meaning |
|---|---|---|
0 |
Record 1 (ioverlap) |
AOM comes from PROMOLDEN format |
h6.aom |
Record 2 (filedat) |
Name of the AOM file |
h6.wfn |
Record 3 (wfnfile) |
Name of the WFN file |
ngroup 6 |
Record 4 | Divide the molecule into 6 fragments |
1 1 … 1 6 |
Records 5.1–5.6 | Each group has 1 basin (atoms 1–6) |
end |
Terminator | End of input |
Each 1 N line means: "group i contains 1 basin, and that basin is atom N."
Running the calculation¶
cd test/
OMP_NUM_THREADS=4 ../edf-omp < h6.edfinp > h6_new.edfout
OMP_NUM_THREADS=4uses 4 threads (only effective withedf-omp).- Input is read from stdin; output goes to stdout.
What to look for in the output¶
After the header and wavefunction summary, you will see:
Spin-split probability table¶
# Spin-Splitted probabilities
# G1(a) G1(b) G2(a) G2(b) ...
# 0.0000000075662346 3 3 0 0 0 0 0 0 0 0 0 0
...
Each row: probability followed by alpha and beta electron counts for each group.
G1(a) is the number of alpha electrons in group 1, G1(b) is beta electrons in group 1.
Spinless EDF table¶
After the spin-resolved table, EDF sums over spin to give total electron counts:
# 0.0002607553 1 1 1 1 1 1 <- dominant: 1 electron per H
# 0.0001234281 2 1 1 1 1 0 <- one H has 2e, one has 0e
...
# 0.999492 <-- SUM, 56 PROBABILITIES
For H₆, the dominant configuration 1 1 1 1 1 1 (one electron per hydrogen) confirms
the delocalized ring character.
Average populations and delocalization indices¶
<n(1)_alpha> = 0.499746 <- H1 carries 0.5 alpha electrons
<n(1)_beta> = 0.499746
...
delta_(2 1) = 0.44337 <- strong delocalization between adjacent H atoms
delta_(3 1) = 0.06013 <- weaker across the ring
The delocalization index \(\delta(i,j) = 2[\langle n_i n_j \rangle - \langle n_i \rangle \langle n_j \rangle]\) measures electron sharing between fragments.
Next steps¶
- Input Format — full description of all input records
- Output Guide — detailed explanation of each output section
- Performance — how to get the most out of
edf-ompthreads