<p>Hi Ralf, hi Frederick,<br />
</p>
<p>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
(<a href="https://github.com/cp2k/cp2k/blob/f529a546d898301ce447cb1d79a747c5b45da7c9/src/mp2_eri.F#L1320C1-L1321C14">https://github.com/cp2k/cp2k/blob/f529a546d898301ce447cb1d79a747c5b45da7c9/src/mp2_eri.F#L1320C1-L1321C14</a>),
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.</p>
<p>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).</p>
<p>Best,</p>
<p>Augustin</p><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday 2 April 2024 at 09:03:29 UTC+2 Ralf Frischmann wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Frederick,</div><div><br></div><div>thanks for the quick reply. <br></div><div><br></div><div>With "ERI_METHOD GPW" there is no crash in the _auto case anymore :-)<br></div><div><br></div><div>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 <b>not depend </b>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.</div><div><br></div><div>Regards,</div><div><br></div><div>Ralf<br></div><div><br></div><div><br></div><div><br></div><div> <br></div><div> <br></div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 2, 2024 at 8:13:58 AM UTC+2 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Ralf,</div><div>Can you switch from ERI_METHOD OS to ERI_METHOD GPW ?</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ralf Frischmann schrieb am Dienstag, 2. April 2024 um 06:59:45 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2K fellows,</div><div><br></div><div>just came across the following issue:</div><div><br></div><div>Trying to run a slightly modifed version (input files attached) of the regtest </div><div><br></div><div><i>tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp <br></i></div><div><i><br></i></div><div><div>with the <b>cp2k-2024.1-Linux-gnu-x86_64.ssmp</b> executable actually works fine.</div></div><div><br></div><div>However, upon enabling the AUTO_BASIS option and removing the RI_AUX basis set (see H2O_auto.inp input file), the calculation crashes. <i><br></i></div><div><i><br></i></div><div>Any help on what is going wrong would be greatly appreciated<i>. </i>Thanks a lot in advance!</div><div><i><br></i></div><div>Ralf<i><br></i></div><div><i><br></i></div><div><i><br></i></div><div><i><br></i></div><div><i><br></i></div><div><i><br></i></div><div><i><br></i></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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