flip_charge

This keyword controls charge-sign reversal when restarting training:

flip_charge <flag>

The flag is 0 (default) or 1. When set to 1, the charge-output weights in the search mean loaded from nep.restart are negated. It has no effect on fresh initialization or prediction.

This option is supported for qnep1, qnep2, and qnep3_vdw. For example:

model qnep2
flip_charge 1

The optional second parameter of the legacy charge_mode keyword retains the same meaning. Do not specify both that parameter and flip_charge, or repeat the flip_charge keyword.