QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tigeryzz on December 12, 2009, 10:09

Title: questions for mulliken population
Post by: tigeryzz on December 12, 2009, 10:09

Can the mulliken population projected to the orbital? namely, can atk output the mulliken population for s, px, py, pz……respectively?

Title: Re: questions for mulliken population
Post by: Anders Blom on December 12, 2009, 10:34

It does already in the SCF loop, if you have verbosity = 10.

To do it post-SCF:

Code

import ATK
ATK.setVerbosityLevel(10)
m = calculateMullikenPopulation(scf)

Then the orbital-resolved populations will be written to the terminal.