brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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allow for tune normalization #640

Closed brucefan1983 closed 3 months ago

brucefan1983 commented 3 months ago

Add this keyword in nep.in:

initial_para <value>

value can be within [0.1, 1], defaulting to 1 (as in previous master).

Reducing this value will make higher-body correlations more important and also increases the overall values of the descriptors. Therefore, one might need to increase the regularization weights (one can check the default values from screen output) after reducing value.