[CP2K-user] Data-type problem of wavefunction in gaussian cube files

jade panda jadepa... at gmail.com
Sat Jun 5 08:35:29 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 complex (because 
of the exp(i*m*phi)). so what's the relationship between the true 
wavefunction and it in cube file?  Is it directly set 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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