Function DP_DeepPotSetChargeSpin

Contents

Function DP_DeepPotSetChargeSpin#

Defined in File c_api.h

Function Documentation#

void DP_DeepPotSetChargeSpin(DP_DeepPot *dp, const double *charge_spin, const int numb_chg_spin)#

Fix the charge/spin condition served for the rest of the run. It becomes the condition of every later evaluation that is not given one explicitly. Intended to be called once, before the first evaluation.

Since: API version 30

Parameters:

dp – [in] The DP to use.
charge_spin – [in] The condition.
numb_chg_spin – [in] The number of values in charge_spin; must equal DP_DeepPotGetDimChgSpin.