ML CDOUB
ML_FF_CDOUB = [real]
Default: ML_FF_CDOUB = 2.0
Description: This flag controls the necessity of DFT calculations in the machine learning force field method.
If at any time, the estimated errors are ML_FF_CDOUB times larger than the Bayesian threshold, a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures ML_FF_NMDINT). For details, refer to ML_FF_ISAMPLE.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_CTIFOR, ML_FF_NMDINT