[CP2K-user] [CP2K:15518] Data-type problem of wavefunction in gaussian cube files

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sat Jun 5 12:29:58 UTC 2021


CP2K, like most other QC codes, is using spherical harmonics in their real form.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "jade panda" 
Sent by: cp... at googlegroups.com
Date: 06/05/2021 01:52PM
Subject: [CP2K:15518] Data-type problem of wavefunction in gaussian cube files

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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[attachment "cube.png" removed by Jürg Hutter/at/UZH]
[attachment "func.png" removed by Jürg Hutter/at/UZH]

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