Difference between revisions of "Input file"
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| <code>[[points]]</code>, <code>[[tau]]</code>, <code>[[cell]]</code>, <code>[[temperature]]</code>, <code>[[format]]</code> | | <code>[[points]]</code>, <code>[[tau]]</code>, <code>[[cell]]</code>, <code>[[temperature]]</code>, <code>[[format]]</code> | ||
| − | | <code>[[estimate_velocities]]</code>, <code>[[renormalize_dos]]</code>, <code>[[smooth]]</code>, <code>[[entropy_mixture]]</code>, <code>[[hs_formalism]]</code>, <code>[[f_opt]]</code>, <code>[[ | + | | <code>[[estimate_velocities]]</code>, <code>[[renormalize_dos]]</code>, <code>[[smooth]]</code>, <code>[[entropy_mixture]]</code>, <code>[[hs_formalism]]</code>, <code>[[f_opt]]</code>, <code>[[f_rot_opt]]</code> |
|} | |} | ||
DoSPT will not run if any of the "required" keywords is missing. If you do not provide an explicit value for the "optional" keywords, DoSPT will try to choose sensible values; depending on your application at hand, this could be a bad choice. It is best to provide an explicit definition of all the keywords in the <code>input</code>, also attending to the fact that the defaults may change between different DoSPT versions. | DoSPT will not run if any of the "required" keywords is missing. If you do not provide an explicit value for the "optional" keywords, DoSPT will try to choose sensible values; depending on your application at hand, this could be a bad choice. It is best to provide an explicit definition of all the keywords in the <code>input</code>, also attending to the fact that the defaults may change between different DoSPT versions. | ||
Latest revision as of 06:29, 17 May 2019
The input file contains most of the options and important settings that are required to run a DoSPT calculation. It also contains optional settings about things like combinatorial entropy of mixing, hard sphere formalism, filtering and other numerical fine-tuning, etc. The keywords are passed one per line like this:
keyword = value
This is a list of input keywords currently accepted by DoSPT:
| Required | Optional |
|---|---|
points, tau, cell, temperature, format
|
estimate_velocities, renormalize_dos, smooth, entropy_mixture, hs_formalism, f_opt, f_rot_opt
|
DoSPT will not run if any of the "required" keywords is missing. If you do not provide an explicit value for the "optional" keywords, DoSPT will try to choose sensible values; depending on your application at hand, this could be a bad choice. It is best to provide an explicit definition of all the keywords in the input, also attending to the fact that the defaults may change between different DoSPT versions.
