Comments (6)
Note that for LiH, we get the same result as before.
from openfermion-dirac.
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.
from openfermion-dirac.
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
from openfermion-dirac.
Will try release-21 as well to make sure.
from openfermion-dirac.
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
from openfermion-dirac.
@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.
from openfermion-dirac.
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