ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
The plot below shows the dividing surfaces of the Hydrogen Bader volumes. This was achieved by plotting a
contour surface of AtIndex.dat at an isovalue of 1.5.
You can attach the output charges from the bader program to the atoms for further processing:
from ase import *
from ase.io.bader import attach_charges
# define the molecule as above
atoms = molecule(’H2O’)
atoms.set_cell([7.5, 9, 9])
atoms.center()
# the next two lines are equivalent (only one needed)
attach_charges(atoms)
attach_charges(atoms, ’ACF.dat’)
for atom in atoms:
print ’Atom’, atom.symbol, ’Bader charge’, atom.charge
7.23 Electron transport
The transport module of ASE assumes the generic setup of the system in question sketched below:
. . .
. . .
7.23. Electron transport 165