[CP2K-user] [CP2K:20495] Re: RPA and MP2 electron density not printing as expected

[Frederick Stein]

Dear Niamh,
My bug fix is now a part of CP2K's master trunk and will be a part of the 
next CP2K release.
Thank you for your report.
Best,
Frederick
Frederick Stein schrieb am Donnerstag, 25. Juli 2024 um 15:04:17 UTC+2:

> Dear Niamh,
> Good catch, apparently, noone was ever interested into this feature. I am 
> preparing a bug fix which should still be part of the next release.
> Apart from that, I have some recommendations:
> - Remove the RI section in WF_CORRELATION: Application of an RI metric 
> different from the default is not useful in 99.9 % of RI-MP2 and 
> quartically-scaling RI-RPA setups. There is not only any performance 
> benefit but it also reduces the accuracy.
> - Are you sure about the large number of quadrature points in case of 
> RI-RPA? With a minimax quadrature rule, you will need only 6-8 points.
> Best,
> Frederick
>
> Niamh O'Neill schrieb am Mittwoch, 24. Juli 2024 um 19:51:22 UTC+2:
>
>> Dear CP2K developers,
>>
>> I have been using the attached input files for RPA and MP2 to calculate 
>> the electron density (+ Mulliken and Hirshfeld charges) on my system. 
>> However, it seems to print the same electron density as Hartree-Fock (MP2) 
>> and PBE (RPA). 
>>
>> Could you please advise me how to adapt the input to print the RPA and 
>> MP2 densities.
>>
>> Thank you in advance for your help.
>>
>> Best wishes,
>>
>> -Niamh
>>
>

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