Usage examples

from ATK.KohnSham import *

molecule = MoleculeConfiguration(...)
scf = executeSelfConsistentCalculation(molecule)

mulliken = calculateMullikenPopulation(scf).toArray()
elements = molecular.elements()
for (e,m) in zip(elements,mulliken):
    print e.symbol(),m

Notes

When using verbosity level 10, ATK also prints the Mulliken population for each orbital in the basis set to the terminal when this function is called. An example of such an output, where a DZP basis set was used for both H and Au will typically look like this:

%block Results::MullikenPopulations
0 H   q =  1.00000 [ s:  1.014, s: -0.014, y:  0.000, z:  0.000, x:  0.000 ]
1 Au  q = 11.00000 [ s: -0.006, s:  2.006, d(-2):  1.840, d(-1):  1.840,
d(0): 1.331, d(1):  1.840, d(2):  1.331, d(-2):  0.160, d(-1):  0.160,
d(0): 0.169, d(1):  0.160, d(2):  0.169, y:  0.000, z:  0.000, x:  0.000 ]
# ----------------------------------------------------------------
# Total charge = 12
# ----------------------------------------------------------------
%endblock Results::MullikenPopulations

In this example, there are two "s" orbitals for H, which is the "DZ" part of the basis set plus the "P" (polarization) "p" orbitals. For Au, we have two sets of "s" and "d" orbitals (again "DZ") plus a single set of polarization "p" orbitals.

ATK employs solid harmonics to expand the angular part of the basis orbitals. The labels for the orbitals are defined as follows:

Further examples