Difference between revisions of "Tolerances.m"
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| − | {{DISPLAYTITLE:tolerances.m}} | + | {{DISPLAYTITLE:tolerances.m}} __NOTOC__ |
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Tolerances and fundamental constants. Sets the various accuracy cut-offs, constants and tolerances used throughout ''Spinach'' kernel. | Tolerances and fundamental constants. Sets the various accuracy cut-offs, constants and tolerances used throughout ''Spinach'' kernel. | ||
==Syntax== | ==Syntax== | ||
| − | + | [spin_system,sys]=tolerances(spin_system,sys) | |
==Arguments== | ==Arguments== | ||
| − | + | [[Appendix D: kernel data structures|spin_system]] - Spinach system description object | |
[[Spin_system_specification|sys]] - system specification object described | [[Spin_system_specification|sys]] - system specification object described | ||
| Line 16: | Line 17: | ||
==Outputs== | ==Outputs== | ||
| − | + | spin_system - updated system description object | |
| + | |||
| + | sys - system specification structure with | ||
| + | the tolerance substructure parsed out | ||
| + | |||
| + | Notes: direct calls and modifications to this function are discouraged: | ||
| + | the accuracy settings should be modified by setting the sys.tols | ||
| + | structure, see the input preparation manual. | ||
| + | |||
| + | ilya.kuprov@weizmann.ac.il | ||
| + | hannah.hogben@chem.ox.ac.uk | ||
==Notes== | ==Notes== | ||
| + | |||
Direct calls and modifications to this function are discouraged: the [[Appendix_A:_internal_tolerances|accuracy settings]] should be modified by setting the sys.tols structure, see the [[Spin_system_specification|input preparation manual]]. | Direct calls and modifications to this function are discouraged: the [[Appendix_A:_internal_tolerances|accuracy settings]] should be modified by setting the sys.tols structure, see the [[Spin_system_specification|input preparation manual]]. | ||
==See also== | ==See also== | ||
| + | |||
[[create.m]], [[clean_up.m]] | [[create.m]], [[clean_up.m]] | ||
''Version 2.2, authors: [[Ilya Kuprov]], [[Hannah Hogben]]'' | ''Version 2.2, authors: [[Ilya Kuprov]], [[Hannah Hogben]]'' | ||
Revision as of 15:04, 5 April 2026
Tolerances and fundamental constants. Sets the various accuracy cut-offs, constants and tolerances used throughout Spinach kernel.
Syntax
[spin_system,sys]=tolerances(spin_system,sys)
Arguments
spin_system - Spinach system description object
sys - system specification object described in the input preparation section of the manual
Outputs
spin_system - updated system description object
sys - system specification structure with
the tolerance substructure parsed out
Notes: direct calls and modifications to this function are discouraged:
the accuracy settings should be modified by setting the sys.tols
structure, see the input preparation manual.
ilya.kuprov@weizmann.ac.il hannah.hogben@chem.ox.ac.uk
Notes
Direct calls and modifications to this function are discouraged: the accuracy settings should be modified by setting the sys.tols structure, see the input preparation manual.
See also
Version 2.2, authors: Ilya Kuprov, Hannah Hogben
