Class DipoleChargeModifier#
Defined in File deepmd.hpp
Class Documentation#
- class DipoleChargeModifier#
Public Functions
- inline DipoleChargeModifier()#
DipoleChargeModifier constructor without initialization.
- inline ~DipoleChargeModifier()#
- inline DipoleChargeModifier(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")#
DipoleChargeModifier constructor with initialization.
- Parameters:
model – [in] The name of the frozen model file.
gpu_rank – [in] The rank of the GPU to be used.
name_scope – [in] The name scope of the model.
- inline void init(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")#
Initialize the DipoleChargeModifier.
- Parameters:
model – [in] The name of the frozen model file.
gpu_rank – [in] The rank of the GPU to be used.
name_scope – [in] The name scope of the model.
- template<typename VALUETYPE>
inline 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)# Evaluate the force and virial correction by using this dipole charge modifier.
- Parameters:
dfcorr_ – [out] The force correction on each atom.
dvcorr_ – [out] The virial correction.
dcoord_ – [in] The coordinates of atoms. The array should be of size nall x 3.
datype_ – [in] The atom types. The list should contain nall ints.
dbox – [in] The cell of the region. The array should be of size 9.
pairs – [in] The pairs of atoms. The list should contain npairs pairs of ints.
delef_ – [in] The electric field on each atom. The array should be of size nghost x 3.
nghost – [in] The number of ghost atoms.
lmp_list – [in] The neighbor list.
- inline double cutoff() const#
Get the cutoff radius.
- Returns:
The cutoff radius.
- inline int numb_types() const#
Get the number of types.
- Returns:
The number of types.
- inline std::vector<int> sel_types() const#
- inline void print_summary(const std::string &pre) const#
Print the summary of DeePMD-kit, including the version and the build information.
- Parameters:
pre – [in] The prefix to each line.
- inline DipoleChargeModifier()#