Stefan Stoll
Stefan Stoll
This PR implements a fast Fourier transform over SO3 to speed up the calculation of the starting vector (orientational distribution in an LMK basis) for `chili`.
The following should give two dispersion spectra (`Exp.mwPhase=pi/2`), but the one without Lorentzian broadening incorrectly returns the absorption spectrum. ```matlab clear, clc, clf Exp.mwFreq = 9.5; Exp.Range = [335 343];...
There is an inconsistency with intensity scaling in the high-temperature limit in ```resfields``` for systems with multiple electron spins. (```resfields_perturb``` does not support multiple electrons.) In the following script, the...
There is an incorrect extra peak in the 2H Mims ENDOR of a single 1H nucleus when using ```Opt.EndorMethod=1```. Reported on the forum in [this post](http://easyspin.org/forum/viewtopic.php?f=4&t=489). This was introduced in...
`pepper` and `chili` should support an anisotropic Lorentzian broadening, akin to `HStrain`. It should be defined in the frequency domain, like `HStrain`. This new broadening and the Lorentzian part of...
Currently, EasySpin uses a home-grown system to generate images from LaTeX equations embedded inside `` comments in the HTML files. These are compiled using [the doc builder script](https://github.com/StollLab/EasySpin/blob/main/releasing/docbuilder.pl). This has...
Here is a list of issues of the current version of the property file generated by ORCA v5 (as of 5.0.3): Important: - [ ] If the spin is zero,...
The powder grid symmetry not only depends on Hamiltonian symmetry, but also on `Sys.Potential` and possibly on `Exp.Ordering`. The symmetry selection in `chili` needs to be reviewed to make sure...
As of ES 4.5.5, orientational interpolation is switched off for looping and partly out-of-range transitions. Can interpolation be used for these types of transitions? This would substantially reduce simulation noise,...
Pointed out on EasySpin forum: This is needed to check NLSL simulations with EasySpin. NLSL has a (wx,wy,wz) tensor for anisotropic Lorentzian broadening.