EasySpin chili: add rhombic residual broadening tensor

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.

Jan 22 '16 05:01 stestoll

We should consider making this more general: add anisotropic Gaussian and Lorentzian convolutional broadenings to pepper, salt, and chili. For example Sys.lw = [0 0 0 4 5 6] for no Gaussian, but anisotropic Lorentzian broadening.

Feb 12 '18 06:02 stestoll

The Cornell suite of programs has two broadening tensors:

wx, wy, wz: Lorentzian, aligned with the g frame
gib0, gib2: Gaussian, associated with the director frame

Dec 18 '18 18:12 stestoll

gib0, gib2: They are just the isotropic and axial part of a static broadening linewidth tensor applying Gaussian convolutional broadening to MOMD simulations. gib0/gib2 is therefore identical to EasySpin's HStrain.

wx, wy, wz: This "tensor" is added in to the real part of the SLE matrix in a way that is algebraically analogous to how the g tensor is added into the imaginary part, which is why it produces a Lorentzian line. This should be straightforward to implement.

Mar 26 '19 03:03 stestoll