Class DipoleChargeModifier

Class Documentation

class deepmd::DipoleChargeModifier

Public Functions

DipoleChargeModifier()
DipoleChargeModifier(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
inline ~DipoleChargeModifier()
void init(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
void print_summary(const std::string &pre) const
void compute(std::vector<VALUETYPE> &dfcorr_, std::vector<VALUETYPE> &dvcorr_, const std::vector<VALUETYPE> &dcoord_, const std::vector<int> &datype_, const std::vector<VALUETYPE> &dbox, const std::vector<std::pair<int, int>> &pairs, const std::vector<VALUETYPE> &delef_, const int nghost, const InputNlist &lmp_list)
inline VALUETYPE cutoff() const
inline int numb_types() const
inline std::vector<int> sel_types() const