make function for calculating loss value (total/per type) and fix the problem for full_batch mode

MDIL-SNU / SIMPLE-NN

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

GNU General Public License v3.0

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make function for calculating loss value (total/per type) and fix the problem for full_batch mode #24

Closed Nanco-L closed 6 years ago

Nanco-L commented 6 years ago

Add the function _get_loss_for_print to calculate the total/per structure type loss. The function work regardless of (full_batch or minibatch) and (use_force or not)

The problem for full_batch mode is fixed applying above function.