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Offline tigeryzz

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questions for mulliken population
« 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?
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Offline Anders Blom

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Re: questions for mulliken population
« Reply #1 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.
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