[CP2K-user] [CP2K:19325] Re: Basis functions in quickstep and atomic codes

[chaizi...@gmail.com]

Dear Matt,

Many thanks for replying! I was wondering the way to know the ratio between 
the norm of a basis function used in Quickstep and the one used in the Atom 
code, so I can calculate the Quickstep coefficients of the atomic orbitals 
that Atomic code gives. Never mind, now this was skirted by calling some 
factors stored in the code that I recently found. 

Thank you! :-)

Kind regards,
Ziwei
在2023年10月4日星期三 UTC+2 08:15:22<Matt Watkins> 写道：

> Sorry, not sure what you mean? Do you mean whether the exponents of the 
> functions follow a geometric pattern or somthing like that?
>
> On Thursday, 21 September 2023 at 10:26:02 UTC+1 chaizi... at gmail.com 
> wrote:
>
>> Dear CP2K developers,
>>
>> I would like to ask you how to compute the ratio of space integrals of a 
>> given basis function used in quickstep and atomic codes.
>>
>> Many thanks in advance. 
>>
>> Kind regards,
>> Ziwei
>>
>

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