Hybrid method in pepper for two electrons
Posted: Fri Oct 13, 2017 11:07 pm
If matrix method used, the
It looks that
If
Here the script illustrating the problem.
If add all of nuclei to
It looks that
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.