ML IAFILT2: Difference between revisions

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This tag is only used if {{TAG|ML_FF_LAFILT2_MB}}=''.TRUE.'' is set.
This tag is only used if {{TAG|ML_FF_LAFILT2_MB}}=''.TRUE.'' is set.


Following cases are possible for the angular filtering function <math>\eta</math>[[On-the-fly machine learning force field generation using Bayesian linear regression#Basis set expansion]]:
Following cases are possible for the angular filtering function <math>\eta</math> (see also [[On-the-fly machine learning force field generation using Bayesian linear regression#Basis set expansion|here]]):
*{{TAG|ML_FF_IAFILT2_MB}}=1: The angular filtering function is described as <math>\eta_{l}=\frac{1}{(2l+1)^{1/4}}</math>.
*{{TAG|ML_FF_IAFILT2_MB}}=1: The angular filtering function is described as <math>\eta_{l}=\frac{1}{(2l+1)^{1/4}}</math>.
*{{TAG|ML_FF_IAFILT2_MB}}=2: The angular filtering function{{cite|boyd:book:2000}} is described as <math>\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}} </math>. Using this function the parameter <math>a_{\mathrm{FILT}}</math> has to bes defined too. It is set in the {{TAG|INCAR}} file by setting {{TAG|ML_FF_AFILT2_MB}}. This option is the default.
*{{TAG|ML_FF_IAFILT2_MB}}=2: The angular filtering function{{cite|boyd:book:2000}} is described as <math>\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}} </math>. Using this function the parameter <math>a_{\mathrm{FILT}}</math> has to bes defined too. It is set in the {{TAG|INCAR}} file by setting {{TAG|ML_FF_AFILT2_MB}}. This option is the default.

Revision as of 10:37, 11 June 2019

ML_FF_IAFILT2_MB = [integer]
Default: ML_FF_IAFILT2_MB = 2 

Description: This tag specifies the type of angular filtering used in the machine learning force field method.


This tag is only used if ML_FF_LAFILT2_MB=.TRUE. is set.

Following cases are possible for the angular filtering function (see also here):

  • ML_FF_IAFILT2_MB=1: The angular filtering function is described as .
  • ML_FF_IAFILT2_MB=2: The angular filtering function[1] is described as . Using this function the parameter has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2_MB. This option is the default.

References


Related Tags and Sections

ML_FF_LMLFF, ML_FF_LAFILT2_MB, ML_FF_AFILT2_MB

Examples that use this tag