[CP2K-user] Data-type problem of wavefunction in gaussian cube files
jade panda
jadepa... at gmail.com
Sat Jun 5 11:52:33 UTC 2021
Dear CP2K users,
I am a relatively new CP2K user and try to calculate the example in
official website (https://www.cp2k.org/howto:static_calculation) using
CP2K.8.1. By adding the PRINT-MO_CUBES section, I print the molecular
orbits wavefunction in *.cube file. I find that the wavefunction volumetric datas
are float numbers in it. But from the basis set form, the primitive
funciton includes spherical harmonics function, which is a complex number
(because of the exp(i*m*phi)‘s existence). so what's the relationship
between the true wavefunction and it in cube file? Is it directly setting
the exp(i*m*phi) to 1 or other method?
I attach the the figures of few lines of *.cube file and primitive function
formula here. Thanks for any suggestions!
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