FOD generator that uses spiral algorithm
Usage:
Edit and change the lines in the code where you can specify the numbers of electrons in the alpha/beta channel and the center of the atom.
#User inputs
#no. of orbitals in first, second, third shells
num_orb_a = 1, 4, 9
num_orb_b = 1, 4, 3
#center position
pos = 0.0, 0.0, 0.0
Then run:
python3 spiralfod.py > FRMIDT
Future todo:
-
Loop over atoms to generate FODs for molecules
-
Improve the input