Euler angle Chili

[lorenz]

Hi,

I'm not sure if this is really a bug or not supported by chili.
By using chili with hyerpfine tensors and euler angles, a error message appears:

Output argument "basisList" (and maybe others) not assigned during call to
"C:\Users\easyspin-5.0.10\easyspin-5.0.10\easyspin\private\generatebasis.p>generatebasis".

Error in chili (line 592)

Error in chili (line 107)

or:

Undefined function or variable "Col".

Error in chili_sv2 (line 138)

Error in chili (line 656)

Error in chili (line 107)

By setting the euler angles to zero, it works again.

Here is the input example for a slow rotating Methylene-group:

clear all;

%define experiment
Exp.Range=[332 348];
Exp.mwFreq=9.5;

%define Spin-System
Sys.S=1/2;
Sys.g=[2.005 2.002 2.000];
Sys.Nucs='1H,1H';
Sys.lwpp=[0.01 0.05];
Sys.logtcorr=-8;
Sys.A=[-90 -60 -30;-90 -60 -30];
Sys.AFrame=[0 0 20;0 30 0]*pi/180;

%Use general liouville method
Opt.LiouvMethod='general';

chili(Sys,Exp,Opt)

[Stefan Stoll]

This is a bug - thanks for reporting! It's fixed in version 5.0.11, which you can download now.

[lorenz]

Thanks a lot!

[lorenz]

Sorry for rereporting:

But with 5.0.11, chili is now independent of the euler angle orientation.
I've compared it to pepper with in the solid sate limit.

clear all;

%define experiment
Exp.Range=[332 348];
Exp.mwFreq=9.5;

%define Spin-System
Sys.S=1/2;
Sys.g=2.0;
Sys.Nucs='1H,1H';
Sys.lwpp=[0.1 0.1];
Sys.logtcorr=-7;
Sys.A=[-90 -60 -30;-90 -60 -30];
Sys.AFrame=[0 0 0;0 0 0]*pi/180;

%Use general liouville method
Opt.LiouvMethod='general';

figure(1)
pepper(Sys,Exp)
figure(2)
chili(Sys,Exp,Opt)


If you change one euler angle, the solid state spectra (pepper) is changing, while the chili spectra does not change.
The same case happen in the fast motion limit if you compare it to garlic with logtcorr=-9.

[Stefan Stoll]

This is a bug. Thanks for reporting, we'll fix it. Meanwhile, use Opt.LiouvMethod = 'Freed', which should work correctly.