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

jade panda jadepa... at gmail.com
Sat Jun 5 13:30:06 UTC 2021

Dear Juerg,

Thanks for your suggestion. It helps me a lot. By the way, I have a new 
question: for other k-point than gamma point, the primitive function is 
still real number, but the MO coefficients will be complex number. Is it 
right? Thanks.


在2021年6月5日星期六 UTC+8 下午8:30:06<jgh> 写道:

> Hi
> CP2K, like most other QC codes, is using spherical harmonics in their real 
> form.
> https://en.wikipedia.org/wiki/Spherical_harmonics
> regards
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "jade panda" 
> Sent by: c... 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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