Lucita MXTSOB

[koput]

Hi,
in the Lucita module, there is a limit of 30 orbitals per space and symmetry - MXTSOB set in lucita/mxpdim.inc to 30.
Is it possible to overcome this limit?
The comment in the mxpdim file "CSK parameter (MXTSOB = 50)" suggests that it could be enlarged to 50. However, when I naively tried to comment this line out, the code died due to the segmentation error (opensuse 42.1, ifort & icc 15.0.1.133, int64, mkl=sequential). With MXTSOB=30, the code works just fine.
I would greatly appreciate any advice.
Best,
Jacek

[stefan]

Dear Jacek,

in principle you can change it to 50 and the code should still work (It's my comment in the .h file ).
Could you please post your output file and any standard error/output file if available?
Anyways, what would be the required value of MXTSOB to get your calculation going? I would first try to increase MXTSOB to that value before using a number that may be too large (50 for example) and causing problems.
with best regards,
stefan