Difference between revisions of "Eqmag.m"
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{{DISPLAYTITLE:eqmag.m}} __NOTOC__ | {{DISPLAYTITLE:eqmag.m}} __NOTOC__ | ||
| − | + | Computes the molar magnetisation vector at thermal equilibrium for the temperature specified in [[inter]].temperature and the magnetic field specified in [[sys]].magnet, assumed along the Z-axis, with averaging over system orientations using the spherical grid specified. | |
| − | |||
| − | Computes the molar | ||
==Syntax== | ==Syntax== | ||
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==Notes== | ==Notes== | ||
| − | The use of bas.formalism='zeeman-hilb' is | + | The use of bas.formalism='zeeman-hilb' is required. Spinach uses NMR convention for the exchange coupling: the exchange term in the Hamiltonian is 2*pi*J*(LxSx+LySy+LzSz) where J is in Hz. |
==See also== | ==See also== | ||
| − | [[fieldscan_magn.m]], [[fieldscan_enlev.m]], [[stev2sph.m]], [[stevens.m]], [[equilibrium.m]], [[icm2hz.m]] | + | [[fieldscan_magn.m]], [[fieldscan_enlev.m]], [[stev2sph.m]], [[stevens.m]], [[equilibrium.m]], [[icm2hz.m]], [[centroid.m]], [[csa2racs.m]], [[geffect.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ipcs.m]], [[ippcs.m]], [[kpcs.m]], [[pcs2chi.m]], [[pcs_combi_fit.m]], [[pms2chi.m]], [[ppcs.m]], [[probmax.m]], [[Built-in_experiments]] |
''Version 2.1, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 2.1, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Latest revision as of 06:42, 30 August 2026
Computes the molar magnetisation vector at thermal equilibrium for the temperature specified in inter.temperature and the magnetic field specified in sys.magnet, assumed along the Z-axis, with averaging over system orientations using the spherical grid specified.
Syntax
magn=eqmag(spin_system,parameters)
Parameters
parameters.grid - spherical grid for averaging
Outputs
magn - molar magnetization vector [Mx My Mz] in [Na*mu_bohr]
Examples
See triple_dy_eqmag_field.m and triple_dy_eqmag_temp.m files in examples/giant_spin directory.
Notes
The use of bas.formalism='zeeman-hilb' is required. Spinach uses NMR convention for the exchange coupling: the exchange term in the Hamiltonian is 2*pi*J*(LxSx+LySy+LzSz) where J is in Hz.
See also
fieldscan_magn.m, fieldscan_enlev.m, stev2sph.m, stevens.m, equilibrium.m, icm2hz.m, centroid.m, csa2racs.m, geffect.m, hfc2pcs.m, hfc2pms.m, ipcs.m, ippcs.m, kpcs.m, pcs2chi.m, pcs_combi_fit.m, pms2chi.m, ppcs.m, probmax.m, Built-in_experiments
Version 2.1, authors: Ilya Kuprov, Elizaveta Suturina
