ML LMAX2: Difference between revisions
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{{TAGDEF|ML_LMAX2|[integer]|4}} | {{TAGDEF|ML_LMAX2|[integer]}} | ||
{{DEF|ML_LMAX2|4|for {{TAG|ML_LAFILT2}} {{=}} .TRUE.|6|else}} | |||
Description: This tag specifies the maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions within the machine learning force field method. | Description: This tag specifies the maximum angular momentum quantum number <math>L_\max</math> of spherical harmonics used to expand atomic distributions within the machine learning force field method (see [[Machine learning force field: Theory#Descriptors|this section]]). | ||
---- | ---- | ||
By default an angular filtering (see {{TAG|ML_LAFILT2}} and {{TAG|ML_IAFILT2}}) with a filtering parameter of {{TAG|ML_AFILT2}}=0.002 is used where a value of {{TAG|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG|ML_LMAX2}}=6 (this is then | By default an angular filtering (see {{TAG|ML_LAFILT2}} and {{TAG|ML_IAFILT2}}) with a filtering parameter of {{TAG|ML_AFILT2}}=0.002 is used where a value of {{TAG|ML_LMAX2}}=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of {{TAG|ML_LMAX2}}=6 (this is then the default value). | ||
Revision as of 18:12, 11 October 2021
ML_LMAX2 = [integer]
| Default: ML_LMAX2 | = 4 | for ML_LAFILT2 = .TRUE. |
| = 6 | else |
Description: This tag specifies the maximum angular momentum quantum number [math]\displaystyle{ L_\max }[/math] of spherical harmonics used to expand atomic distributions within the machine learning force field method (see this section).
By default an angular filtering (see ML_LAFILT2 and ML_IAFILT2) with a filtering parameter of ML_AFILT2=0.002 is used where a value of ML_LMAX2=4 is perfectly safe for most applications. If the angular filter is switched off we recommend to use a value of ML_LMAX2=6 (this is then the default value).
Related Tags and Sections
ML_LMLFF, ML_MRB1, ML_MRB2, ML_LAFILT2, ML_IAFILT2, ML_AFILT2