ML RCOUPLE: Difference between revisions
Created page with "{{TAGDEF|ML_FF_RCOUPLE_MB|[real]|1.0}} Description: ---- == Related Tags and Sections == {{sc|ML_FF_RCOUPLE_MB|Examples|Examples that use this tag}} ---- [[Category:INCAR]..." |
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{{TAGDEF| | {{DISPLAYTITLE:ML_RCOUPLE}} | ||
{{TAGDEF|ML_RCOUPLE|[real]}} | |||
{{DEF|ML_RCOUPLE|0.0|if {{TAG|ML_LEMPPOT}}{{=}}.TRUE.|1.0|otherwise}} | |||
Description: | Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method. | ||
---- | ---- | ||
For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | |||
{{sc| | == Related tags and articles == | ||
{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_ICOUPLE}} | |||
{{sc|ML_RCOUPLE|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Latest revision as of 13:15, 20 March 2026
ML_RCOUPLE = [real]
| Default: ML_RCOUPLE | = 0.0 | if ML_LEMPPOT=.TRUE. |
| = 1.0 | otherwise |
Description: This tag specifies the value of the coupling parameter for the calculation of the chemical potential within the machine learning force field method.
For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.
Related tags and articles
ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_ICOUPLE