Template Function _DP_DeepSpinCompute

• Defined in File deepmd.hpp

Function Documentation

template<typename FPTYPE>
inline void _DP_DeepSpinCompute(DP_DeepSpin *dp, const int nframes, const int natom, const FPTYPE *coord, const FPTYPE *spin, const int *atype, const FPTYPE *cell, const FPTYPE *fparam, const FPTYPE *aparam, double *energy, FPTYPE *force, FPTYPE *force_mag, FPTYPE *virial, FPTYPE *atomic_energy, FPTYPE *atomic_virial)