Lucita MXTSOB

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
koput
Posts: 2
Joined: 23 Mar 2016, 13:14
First name(s): Jacek
Last name(s): Koput
Affiliation: Adam Mickiewicz University
Country: Poland

Lucita MXTSOB

Post by koput » 23 Mar 2016, 13:52

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
Posts: 16
Joined: 27 Aug 2013, 16:37
First name(s): Stefan
Last name(s): Knecht

Re: Lucita MXTSOB

Post by stefan » 23 Mar 2016, 14:10

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

Post Reply

Who is online

Users browsing this forum: No registered users and 3 guests