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 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