Changing of the maximum allowed parameters in the header files for *CCQR calculations

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leonid
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Joined: 04 Jul 2014, 06:29
First name(s): Leonid
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Changing of the maximum allowed parameters in the header files for *CCQR calculations

Post by leonid » 11 Oct 2017, 13:53

Dear Dalton Experts,

I was doing calculations of the transition moments between excited states and got the following error (see input1.x files)

@ NUMBER OF SPECIFIED VECTORS EXCEED THE MAXIMUM ALLOWED
@ MAXQRN2 = 100 NQRN2 = 101

The maximum allowed MAXQRN2 value is defined in the header file in ccn2rsp.h.
Changing this parameter to a higher value and recompiling resolves the problem.
Additionally, I had to set higher values of .MAXRED and .MXLRV.

Another example - calculation of D_{ABS}(n,m) dispersion coefficients (see input2.x files).
If the value of .DISPCF were set higher than 10, then Dalton would just ignore it and give the output for 10.
The follow warning appears:

@ WARNING:
@ NO. OF DISPERSION COEFFICIENTS NEEDED IS GREATER THAN THE ALLOWED NUMBER : 322
@ DISPERSION COEFFICIENTS OF ORDER 11 ARE IGNORED.

There is a way to resolve it - change MXQRDISP in ccqrinf.h from 322 to a higher value.

Do the maximum values of these parameters come from some obsolete hardware limitations?
Is it safe to change them and will the results obtained be reliable?

Regards,
Leonid
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hjaaj
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Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Changing of the maximum allowed parameters in the header files for *CCQR calculations

Post by hjaaj » 11 Oct 2017, 14:53

obsolete and obsolete ... The limits are defined so that most cases are expected to run, and it is OK to increase them if you need it for your calculations. They are not made very big by default because bigger values mean bigger static memory allocation and bigger executables.

-- Hans Jørgen.

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