ML AFILT2: Difference between revisions

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{{TAGDEF|ML_FF_AFILT2_MB|[real]|0.002}}
{{TAGDEF|ML_AFILT2|[real]|0.002}}


Description: This tag sets the filtering parameter for the angular filtering for {{TAG|ML_FF_IAFILT2_MB}} in the machine learning force field method.
Description: This tag sets the filtering parameter for the angular filtering for {{TAG|ML_IAFILT2}} in the machine learning force field method.
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This tag is only used if {{TAG|ML_FF_LAFILT2_MB}}=''.TRUE.'' and {{TAG|ML_FF_IAFILT2_MB}}=2 are used.
This tag is only used if {{TAG|ML_LAFILT2}}=''.TRUE.'' and {{TAG|ML_IAFILT2}}=2 are used.


The angular filtering function{{cite|boyd:book:2000}} for {{TAG|ML_FF_IAFILT2_MB}}=2 is described as <math>\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}} </math>. The tag {{TAG|ML_FF_AFILT2_MB}} sets the parameter <math>a_{\mathrm{FILT}}</math>.
The angular filtering function{{cite|boyd:book:2000}} for {{TAG|ML_IAFILT2}}=2 is described as <math>\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}} </math>. The tag {{TAG|ML_AFILT2}} sets the parameter <math>a_{\mathrm{FILT}}</math>.


== References ==
== References ==
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== Related Tags and Sections ==
== Related Tags and Sections ==
{{TAG|ML_FF_LMLFF}},{{TAG|ML_FF_LAFILT2_MB}},{{TAG|ML_FF_IAFILT2_MB}}
{{TAG|ML_LMLFF}},{{TAG|ML_LAFILT2}},{{TAG|ML_IAFILT2}}


{{sc|ML_FF_AFILT2_MB|Examples|Examples that use this tag}}
{{sc|ML_AFILT2|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]]

Revision as of 07:11, 23 August 2021

ML_AFILT2 = [real]
Default: ML_AFILT2 = 0.002 

Description: This tag sets the filtering parameter for the angular filtering for ML_IAFILT2 in the machine learning force field method.


This tag is only used if ML_LAFILT2=.TRUE. and ML_IAFILT2=2 are used.

The angular filtering function[1] for ML_IAFILT2=2 is described as . The tag ML_AFILT2 sets the parameter .

References


Related Tags and Sections

ML_LMLFF,ML_LAFILT2,ML_IAFILT2

Examples that use this tag