PARAMETERS

The PARAMETERS file lists parameters defining what to run, how to interpret the other input files, and what to pass on to the TensErLEED scripts. Generally, elements are separated by whitespace, and !, # or % mark the beginning of a comment. Parameter names should be given at the beginning of a line, e.g.:

LAYER_CUTS = 0.09 0.19 0.29 0.39 0.49
N_BULK_LAYERS = 2

! a comment

SITE_DEF Fe = siteA 38 41, siteB 50-55, topSite top(2)   !another comment
SITE_DEF O = topSite top(2)

The order of parameters is not important, but defining a parameter twice will generally overwrite it. An exception are parameters like SITE_DEF, which can be defined for different elements.

• List of PARAMETERS by name
• List of PARAMETERS by topic
• List of PARAMETERS by section

The PARAMETERS file given as input may be automatically edited by viperleed.calc. At the end of each viperleed.calc execution, the file given as input for that run is renamed to PARAMETERS_ori, while the (potentially) edited file is copied to the root directory (from OUT) as a new PARAMETERS file. This ensures that further invocations of viperleed.calc will automatically use the output of previous executions as an input. You can manually call the bookkeeper utility after a specific viperleed.calc run if this behavior is not desirable. See the Bookkeeper page for more details.

Changed in version 0.13.0: In earlier versions of viperleed.calc the PARAMETERS files given as inputs were renamed to PARAMETERS_ori_<timestamp> before editing. The _<timestamp> was dropped in v0.13.0. The original, unedited version is stored in SUPP/original_inputs. The edited PARAMETERS file can also be found in OUT.