pepper
works fine but slow. But with hybrid methods some bugs occur although it still possible to make it working. If Sys.J
is used, the pepper
throws an error.
Code: Select all
Error using resfields (line 317)
Both Sys.ee and (Sys.J,Sys.dvec,Sys.eeD) are given - use only one or the other!
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 636)
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 153)
pepper
calculates ee matrix from J one but does not remove Sys.J
field before calling resfields
function. Here the script illustrating the problem.
Code: Select all
clear
Sys.S = [0.5,0.5];
Sys.g = [2.00986,2.009967];
Sys.J = 200;
%Sys.ee=[200 200 200];
Sys.Nucs = ['14N,1H'];
Sys.A = [3.5,0;0,18];
Sys.lwpp = [0 0.05];
Exp.mwFreq = 9.452387;
Exp.Range = [335 337];
Exp.nPoints = 4096;
Exp.CrystalOrientation = [0 0 0];
Opt.Method = 'hybrid';
Opt.Verbosity=2;
Opt.Sparse=1;
pepper(Sys,Exp,Opt);
Sys.ee
matrix used instead Sys.J
the pepper
works fine. But if number of nuclei more then two, another error is occur.
Code: Select all
Operands to the || and && operators must be convertible to logical scalar values.
Error in E:\easyspin-5.2.2\easyspin\private\validatespinsys.p>validatespinsys (line 649)
Error in E:\easyspin-5.2.2\easyspin\resfields.p>resfields (line 316)
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 636)
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 153)
Code: Select all
clear
Sys.S = [0.5,0.5];
Sys.g = [2.00986,2.009967];
%Sys.J = 200;
Sys.ee=[200 200 200];
Sys.Nucs = ['14N,1H,1H'];
Sys.A = [3.5,0,6;0,18,0];
Sys.lwpp = [0 0.05];
Exp.mwFreq = 9.452387;
Exp.Range = [335 337];
Exp.nPoints = 4096;
Exp.CrystalOrientation = [0 0 0];
Opt.Method = 'hybrid';
Opt.Verbosity=2;
Opt.HybridCoreNuclei = [];
pepper(Sys,Exp,Opt);
Opt.HybridCoreNuclei
, there are no errors. If some of the nuclei added, another error occur.
Code: Select all
Error using resfields (line 317)
Full matrices are specified in Sys.nn, so nnFrame is not allowed.
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 636)
Error in E:\easyspin-5.2.2\easyspin\pepper.p>pepper (line 153)
pepper
builds wrong spin system for core nuclei.