ML ICOUPLE: Difference between revisions
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]] | ||
Revision as of 10:51, 30 January 2020
ML_FF_ICOUPLE_MB = [integer array]
Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.
This tag is only used if ML_FF_LCOUPLE_MB=.TRUE. is set.
To use this tag also the number of atoms for which the coupling parameter is introduced has to be defined (see ML_FF_NATOM_COUPLED_MB).
Related Tags and Sections
ML_FF_LMLFF, ML_FF_LCOUPLE_MB, ML_FF_NATOM_COUPLED_MB, ML_FF_RCOUPLE_MB