Template Function deepmd::hpp::validate_charge_spin

Template Function deepmd::hpp::validate_charge_spin#

Function Documentation#

template<typename FPTYPE>
inline const FPTYPE *deepmd::hpp::validate_charge_spin(const std::vector<FPTYPE> &charge_spin, const int dchgspin, const unsigned int nframes, std::vector<FPTYPE> &charge_spin_tiled)#

Validate a runtime charge_spin vector and return a raw pointer to it (or nullptr when empty, which falls back to the model’s default_chg_spin).

Parameters:

  • charge_spin – [in] The per-frame charge/spin values.

  • dchgspin – [in] The model’s charge/spin dimension (0 if unsupported).

  • nframes – [in] The number of frames.

  • charge_spin_tiled – [out] Scratch storage used when one frame’s charge_spin should be broadcast to all frames.

Returns:

charge_spin.data() or charge_spin_tiled.data() if non-empty and valid, otherwise nullptr.