Function DP_DeepPotModelDeviSetChargeSpin

Function DP_DeepPotModelDeviSetChargeSpin#

Function Documentation#

void DP_DeepPotModelDeviSetChargeSpin(DP_DeepPotModelDevi *dp, const double *charge_spin, const int numb_chg_spin)#

Fix the charge/spin condition served for the rest of the run. Applied to every model, so that the deviation is taken between models under the same condition.

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_DeepPotModelDeviGetDimChgSpin.