[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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/cf0a9cd3/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cube.png
Type: image/png
Size: 29022 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/cf0a9cd3/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: func.png
Type: image/png
Size: 28064 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210605/cf0a9cd3/attachment-0001.png>


More information about the CP2K-user mailing list