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Separate output for garlic() function

Posted: Wed Jun 15, 2016 4:57 am
by katarkon
Is it possible to make the separate spectrum for each line of isotropic spectrum? Unfortunately, Opt.Output = 'separate' has no effect for garlic() function.

Re: Separate output for garlic() function

Posted: Wed Jun 15, 2016 10:17 am
by Stefan Stoll
Thanks for the suggestion. That should be possible to implement. We'll open an issue for that.

Re: Separate output for garlic() function

Posted: Thu Jun 16, 2016 1:55 am
by katarkon
Thanks. I see the function pepper() have required feature. May it be used for isotropic spectra simulation?

Re: Separate output for garlic() function

Posted: Thu Jun 16, 2016 6:24 am
by Matt Krzyaniak
Yes, you can use pepper to simulate isotropic spectra, just be warned, depending on how large your spin system is it can be considerably slower than garlic.
You could regain some of the speed by switching Opt.Method to 'perturb', 'perturb1', or 'perturb2' though you'll still want to verify your fit using the default Method 'matrix' diagonalization.

Re: Separate output for garlic() function

Posted: Tue Sep 06, 2016 2:09 am
by katarkon
Finally, will separate output for garlic() function be implemented in futher versions? Unfortunately, the pepper() function is extremely slow to be used instead even in perturbation mode.

Re: Separate output for garlic() function

Posted: Fri Sep 09, 2016 12:55 am
by Stefan Stoll
It's on our to-do list.