The lines below explain tags and their associated values which can be used to control a Socorro calculation. To use a tag, simply give it on a separate line in argvf followed by the tag value or values. For example, to specify a wavefunction cutoff of 20 Ryd add the following line to argvf:
- wf_cutoff 20.0d0
Note that: Character parameters are generally accepted with three levels of capitalization, for example, NONE, None, none.
- Logical parameters can be capitalized or not.
- Energies should be given in Rydberg units.
- Distances should be given in atomic units (Bohr radii).
Tag descriptions are grouped according to code areas, and the format for the descriptions is as follows:
- tag - Meaning
- type; valid values or range of numerical values; default value
modules where tag is sought; object where value is stored; name of variable holding the value first option if tag is not found, second option if tag is not found, …
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