ML ICOUPLE: Difference between revisions

Latest revision as of 13:23, 8 April 2022

ML_ICOUPLE = [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.

Atom are ordered according to the POSCAR file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_ICOUPLE_MB|[integer array]}}
+{{DISPLAYTITLE:ML_ICOUPLE}}
+{{TAGDEF|ML_ICOUPLE|[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 {{TAG|ML_FF_LCOUPLE_MB}}=''.TRUE.'' is set.
+Atom are ordered according to the {{FILE|POSCAR}} file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}.
-To use this tag also the number of atoms for which the coupling parameter is introduced has to be defined (see {{TAG|ML_FF_NATOM_COUPLED_MB}}).
+== Related tags and articles ==
+{{TAG|ML_LMLFF}}, {{TAG|ML_LCOUPLE}}, {{TAG|ML_NATOM_COUPLED}}, {{TAG|ML_RCOUPLE}}
-== Related Tags and Sections ==
+{{sc|ML_ICOUPLE|Examples|Examples that use this tag}}
-{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_LCOUPLE_MB}}, {{TAG|ML_FF_NATOM_COUPLED_MB}}, {{TAG|ML_FF_RCOUPLE_MB}}
-{{sc|ML_FF_ICOUPLE_MB|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]