Summary basis opts.m - Revision history

Kuprov: sync with Spinach main 3975f139: renamed basis fields, IK-SBS

2026-09-18T10:00:06Z

sync with Spinach main 3975f139: renamed basis fields, IK-SBS

Kuprov: version fragment to 2.13 per IK 2026-08-30

2026-08-30T09:13:22Z

version fragment to 2.13 per IK 2026-08-30

Kuprov: IK-1/IK-2 reporting described per implementation (V02b verify flag)

2026-08-30T08:52:12Z

IK-1/IK-2 reporting described per implementation (V02b verify flag)

Kuprov: sync with Spinach main f053e432: new page for summary_basis_opts.m created from the source header and implementation

2026-08-30T08:21:58Z

sync with Spinach main f053e432: new page for summary_basis_opts.m created from the source header and implementation

New page

{{DISPLAYTITLE:summary_basis_opts.m}} __NOTOC__
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.level, IK-1 and IK-2 with the correlation order between coupled or neighbouring spins together with the spatial correlation order in spin_system.bas.space_level within spin_system.tols.prox_cutoff Angstrom, IK-DNP with the three-element level vector for inter-electron, electron-nuclear, and inter-nuclear correlations, 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 2.11, authors: [[Ilya Kuprov]]''

@@ Line 2: / Line 2: @@
 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.level, IK-1 with the correlation order in spin_system.bas.level between directly coupled spins, IK-2 with spin correlations involving all nearest neighbours of each spin on the coupling graph, each together with the spatial correlation order in spin_system.bas.space_level between all spins within spin_system.tols.prox_cutoff Angstrom of each other, IK-DNP with the three-element level vector for inter-electron, electron-nuclear, and inter-nuclear correlations, and 'none' as a complete basis set on all spins. An unrecognised approximation raises an error.
+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==

← Older revision		Revision as of 09:13, 30 August 2026
Line 20:		Line 20:
	[[summary_basis.m]], [[basis.m]], [[Basis set specification]], [[report.m]], [[Kernel utilities]]		[[summary_basis.m]], [[basis.m]], [[Basis set specification]], [[report.m]], [[Kernel utilities]]

−	''Version 2.11, authors: [[Ilya Kuprov]]''	+	''Version 2.13, authors: [[Ilya Kuprov]]''