Difference between revisions of "Summary basis opts.m"
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Prints basis-set option summary for a Spinach system. This is a service function of the Spinach kernel, called from [[basis.m]]; it should not be invoked directly. | Prints basis-set option summary for a Spinach system. This is a service function of the Spinach kernel, called from [[basis.m]]; it should not be invoked directly. | ||
| − | The formalism held in spin_system.bas.formalism is reported first: 'zeeman-wavef' as the Zeeman basis set in the wavefunction formalism, 'zeeman-hilb' and 'zeeman-liouv' as the Zeeman basis set in the Hilbert and Liouville space matrix formalisms, and 'sphten-liouv' as the spherical tensor basis set in the Liouville space matrix formalism; anything else raises an error. In the sphten-liouv case the approximation held in spin_system.bas.approximation is reported as well: IK-0 with the correlation order in spin_system.bas. | + | The formalism held in spin_system.bas.formalism is reported first: 'zeeman-wavef' as the Zeeman basis set in the wavefunction formalism, 'zeeman-hilb' and 'zeeman-liouv' as the Zeeman basis set in the Hilbert and Liouville space matrix formalisms, and 'sphten-liouv' as the spherical tensor basis set in the Liouville space matrix formalism; anything else raises an error. In the sphten-liouv case the approximation held in spin_system.bas.approximation is reported as well: IK-0 with the correlation order in spin_system.bas.inter_level within each chemical substance, IK-1 with the correlation order in spin_system.bas.inter_level between directly coupled spins, IK-2 with spin correlations involving all nearest neighbours of each spin on the coupling graph, the latter two each together with the spatial correlation order in spin_system.bas.prox_level between all spins within spin_system.tols.prox_cutoff Angstrom of each other, the coupling graph source in spin_system.bas.connectivity, and the spin_system.tols.inter_cutoff threshold below which coupling tensors are dropped, IK-DNP with the three-element spin_system.bas.inter_level vector for inter-electron, electron-nuclear, and inter-nuclear correlations and the inter_cutoff threshold, IK-SBS with the three-element spin_system.bas.inter_level vector for boson-boson, spin-boson, and spin-spin correlations together with the coupling graph source and the inter_cutoff threshold, and 'none' as a complete basis set on all spins. An unrecognised approximation raises an error. |
==Syntax== | ==Syntax== | ||
Latest revision as of 11:00, 18 September 2026
Prints basis-set option summary for a Spinach system. This is a service function of the Spinach kernel, called from basis.m; it should not be invoked directly.
The formalism held in spin_system.bas.formalism is reported first: 'zeeman-wavef' as the Zeeman basis set in the wavefunction formalism, 'zeeman-hilb' and 'zeeman-liouv' as the Zeeman basis set in the Hilbert and Liouville space matrix formalisms, and 'sphten-liouv' as the spherical tensor basis set in the Liouville space matrix formalism; anything else raises an error. In the sphten-liouv case the approximation held in spin_system.bas.approximation is reported as well: IK-0 with the correlation order in spin_system.bas.inter_level within each chemical substance, IK-1 with the correlation order in spin_system.bas.inter_level between directly coupled spins, IK-2 with spin correlations involving all nearest neighbours of each spin on the coupling graph, the latter two each together with the spatial correlation order in spin_system.bas.prox_level between all spins within spin_system.tols.prox_cutoff Angstrom of each other, the coupling graph source in spin_system.bas.connectivity, and the spin_system.tols.inter_cutoff threshold below which coupling tensors are dropped, IK-DNP with the three-element spin_system.bas.inter_level vector for inter-electron, electron-nuclear, and inter-nuclear correlations and the inter_cutoff threshold, IK-SBS with the three-element spin_system.bas.inter_level vector for boson-boson, spin-boson, and spin-spin correlations together with the coupling graph source and the inter_cutoff threshold, and 'none' as a complete basis set on all spins. An unrecognised approximation raises an error.
Syntax
summary_basis_opts(spin_system)
Parameters
spin_system - Spinach spin system description object
Outputs
this function prints to the console or to the user-specified
output via report.m function
See also
summary_basis.m, basis.m, Basis set specification, report.m, Kernel utilities
Version 2.13, authors: Ilya Kuprov
