ML IAFILT2: Difference between revisions

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 $\eta$ (see also here):

ML_FF_IAFILT2_MB=1: The angular filtering function is described as $\eta_{l}=\frac{1}{(2l+1)^{1/4}}$ .
ML_FF_IAFILT2_MB=2: The angular filtering function^[1] is described as $\eta_{l,a_{\mathrm{FILT}}}=\frac{1}{1+a_{\mathrm{FILT}} [l (l+1)]^{2}}$ . Using this function the parameter $a_{\mathrm{FILT}}$ has to bes defined too. It is set in the INCAR file by setting ML_FF_AFILT2_MB. This option is the default.

@@ Line 6: / Line 6: @@
 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}}=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.