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

[jade panda]

Thanks very much!

Best,
Jade

在2021年6月7日星期一 UTC+8 下午4:44:51<jgh> 写道：

> Hi
>
> orbital coefficients at general k-points are complex.
>
> 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 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 <+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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>
>
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