[CP2K-user] [CP2K:15520] Data-type problem of wavefunction in gaussian cube files

[hut... at chem.uzh.ch]

Hi

orbital coefficients at general k-points are complex.

regards

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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "jade panda" 
Sent by: cp... at googlegroups.com
Date: 06/05/2021 03:30PM
Subject: Re: [CP2K:15520] Data-type problem of wavefunction in gaussian cube files

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.

Regards,
Jade
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 
Institut für Chemie C                FAX   : ++41 44 635 6838 
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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