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bsenjean avatar bsenjean commented on July 20, 2024

Note that for LiH, we get the same result as before.

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LucasVisscher avatar LucasVisscher commented on July 20, 2024

Looks indeed like a bug. Once I find time I will resolve this and also include this test in the DIRAC test suite so that we check for this. Probably has to do with assumptions about minimal sizes of work arrays that are invalid for this extremely small basis.

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LucasVisscher avatar LucasVisscher commented on July 20, 2024

I tested this with the latest master version and get without NUMOD (no need to test both with and without it):

 SCF energy :                                 -1.066108654509632
 CCSD correlation energy :                    -0.035041679808546
 Total CCSD energy :                          -1.101150334318179

This is actually a converged result (7 iterations).
bruno_H2O_out_new.txt

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LucasVisscher avatar LucasVisscher commented on July 20, 2024

Will try release-21 as well to make sure.

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LucasVisscher avatar LucasVisscher commented on July 20, 2024

Release-21 result is:

 MP2 results

 SCF energy :                                 -1.066108654509632
 MP2 correlation energy :                     -0.020556714613397
 Total MP2 energy :                           -1.086665369123029
 T1 diagnostic :                               0.000000000000000


 CCSD options :
 Maximum number of iterations :           30
 Maximum size of DIIS space :              8
 Convergence criterium :             0.1E-11


  CCSD results

 SCF energy :                                 -1.066108654509632
 CCSD correlation energy :                    -0.035041679808546
 Total CCSD energy :                          -1.101150334318179
 T1 diagnostic :                               0.000000000000000
 Convergence :                                 0.000000000000286
 Number or iterations used :                                   7

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LucasVisscher avatar LucasVisscher commented on July 20, 2024

@bsenjean : can you do a fresh build of DIRAC and see whether the problem persists ? If it does it must be some compiler or openmp related issue.

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