ML CDOUB: Difference between revisions
(Created page with " {{TAGDEF|ML_FF_CDOUB|[real]|2.0}} Description: ---- == Related Tags and Sections == {{sc|ML_FF_CDOUB|Examples|Examples that use this tag}} ---- Category:INCARCatego...") |
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{{TAGDEF|ML_FF_CDOUB|[real]|2.0}} | {{TAGDEF|ML_FF_CDOUB|[real]|2.0}} | ||
Description: | Description: This flag controls the necessity of DFT calculations in the machine learning force field method | ||
---- | ---- | ||
This flag is applied in the case of {{TAG|ML_FF_ISAMPLE}}=2. In that case if the estimated error is {{TAG|ML_FF_CDOUB}} times larger than the threshold ({{TAG|ML_FF_CSF}} for the spilling factor and {{TAG|ML_FF_CTIFOR}} or it's updated value form {{TAG|ML_FF_LCRITERIA}}=''.TRUE.'' for the Bayesian error), the sampling is stopped and a new force field is generated. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_ISAMPLE}}, {{TAG|ML_FF_CSF}}, {{TAG|ML_FF_CTIFOR}}, {{TAG|ML_FF_CTIFOR}} | |||
{{sc|ML_FF_CDOUB|Examples|Examples that use this tag}} | {{sc|ML_FF_CDOUB|Examples|Examples that use this tag}} | ||
Revision as of 13:00, 13 May 2019
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
This flag is applied in the case of ML_FF_ISAMPLE=2. In that case if the estimated error is ML_FF_CDOUB times larger than the threshold (ML_FF_CSF for the spilling factor and ML_FF_CTIFOR or it's updated value form ML_FF_LCRITERIA=.TRUE. for the Bayesian error), the sampling is stopped and a new force field is generated.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_ISAMPLE, ML_FF_CSF, ML_FF_CTIFOR, ML_FF_CTIFOR