[CP2K-user] [CP2K:20086] Re: AUTO_BASIS in RI_MP2 non-PBC

[Augustin Bussy]

Hi Ralf, hi Frederick,

indeed, there is in principle no reason for the calculation to behave 
differently depending on the way the RI basis set is generated. Looking at 
the code (
https://github.com/cp2k/cp2k/blob/f529a546d898301ce447cb1d79a747c5b45da7c9/src/mp2_eri.F#L1320C1-L1321C14), 
we see that with "ERI_METHOD OS" the program expects the RI basis to have a 
single Gaussian primitive per set. This happens to be the case for 
RI_DZVP-GTH, but not for the automatically generated one.

This is clearly an oversight from the original MP2 implementation. I think, 
either the code should issue a proper error message, or this piece of code 
should be rewritten in a more general manner (probably using Libint).

Best,

Augustin


On Tuesday 2 April 2024 at 09:03:29 UTC+2 Ralf Frischmann wrote:

> Hi Frederick,
>
> thanks for the quick reply. 
>
> With "ERI_METHOD GPW" there is no crash in the _auto case anymore :-)
>
> However, the explicit (non-auto) RI_AUX basis case input does finish 
> properly with "ERI_METHOD OS" and also gives the correct MP2 E_corr of 
> about -0.199x, so it is not 100% clear to me how switching to an 
> auto-generated RI basis can then cause that kind of failure. In other 
> words, the outcome of the ERI_METHOD compute part should in my limited 
> understanding *not depend *on how the RI_AUX basis has been initially 
> "generated", i.e. read from a basis set file or generated numerically from 
> scratch via AUTO_BASIS.
>
> Regards,
>
> Ralf
>
>
>
>     
>  
>
>
> On Tuesday, April 2, 2024 at 8:13:58 AM UTC+2 Frederick Stein wrote:
>
>> Dear Ralf,
>> Can you switch from ERI_METHOD OS to ERI_METHOD GPW ?
>> Frederick
>>
>> Ralf Frischmann schrieb am Dienstag, 2. April 2024 um 06:59:45 UTC+2:
>>
>>> Dear CP2K fellows,
>>>
>>> just came across the following issue:
>>>
>>> Trying to run a slightly modifed version (input files attached) of the 
>>> regtest 
>>>
>>>
>>> *tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp *
>>>
>>> with the *cp2k-2024.1-Linux-gnu-x86_64.ssmp* executable actually works 
>>> fine.
>>>
>>> However, upon enabling the AUTO_BASIS option and removing the RI_AUX 
>>> basis set (see  H2O_auto.inp input file), the calculation crashes. 
>>>
>>> Any help on what is going wrong would be greatly appreciated*. *Thanks 
>>> a lot in advance!
>>>
>>> Ralf
>>>
>>>
>>>
>>>
>>>
>>>
>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d6b7e26c-ea98-4b3f-a329-42c69ba2c536n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240402/01f3b061/attachment-0001.htm>