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ML FF LCONF DISCARD

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ML_FF_LCONF_DISCARD = [logical]
Default: ML_FF_LCONF_DISCARD = .FALSE. 

Description: This flag decides whether configurations that do not provide local reference configurations are discarded or not in the machine learning force field method.


For the default case (ML_FF_LCONF_DISCARD=.FALSE.) structures are kept as reference data even if they do not provide configurations for the basis set (local configurations).

Related Tags and Sections

Examples that use this tag


ML_FF_LMLFF, ML_FF_LBASIS_DISCARD, ML_FF_CTIFOR, ML_FF_IERR, ML_FF_CSF