Class DipoleChargeModifier¶
Defined in File DataModifier.h
Class Documentation¶
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class deepmd::DipoleChargeModifier¶
Public Functions
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DipoleChargeModifier()¶
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DipoleChargeModifier(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope =
"")¶
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inline ~DipoleChargeModifier()¶
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void init(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope =
"")¶
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void print_summary(const std::string &pre) const¶
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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)¶
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inline int numb_types() const¶
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inline std::vector<int> sel_types() const¶
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DipoleChargeModifier()¶