Class DeepPot

Class Documentation

class DeepPot

Deep Potential.

Public Functions

inline DeepPot()

DP constructor without initialization.

inline ~DeepPot()
inline DeepPot(const std::string &model)

DP constructor with initialization.

Parameters

model – [in] The name of the frozen model file.

inline void init(const std::string &model)

Initialize the DP.

Parameters

model – [in] The name of the frozen model file.

template<typename VALUETYPE>
inline void compute(double &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box)

Evaluate the energy, force and virial by using this DP.

Parameters

  • ener – [out] The system energy.

  • force – [out] The force on each atom.

  • virial – [out] The virial.

  • coord – [in] The coordinates of atoms. The array should be of size nframes x natoms x 3.

  • atype – [in] The atom types. The list should contain natoms ints.

  • box – [in] The cell of the region. The array should be of size nframes x 9 (PBC) or empty (no PBC).

template<typename VALUETYPE>
inline void compute(double &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box)

Evaluate the energy, force, virial, atomic energy, and atomic virial by using this DP.

Parameters

  • ener – [out] The system energy.

  • force – [out] The force on each atom.

  • virial – [out] The virial.

  • atom_energy – [out] The atomic energy.

  • atom_virial – [out] The atomic virial.

  • coord – [in] The coordinates of atoms. The array should be of size nframes x natoms x 3.

  • atype – [in] The atom types. The list should contain natoms ints.

  • box – [in] The cell of the region. The array should be of size nframes x 9 (PBC) or empty (no PBC).

template<typename VALUETYPE>
inline void compute(double &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const int nghost, const InputNlist &lmp_list, const int &ago)

Evaluate the energy, force and virial by using this DP with the neighbor list.

Parameters

  • ener – [out] The system energy.

  • force – [out] The force on each atom.

  • virial – [out] The virial.

  • coord – [in] The coordinates of atoms. The array should be of size nframes x natoms x 3.

  • atype – [in] The atom types. The list should contain natoms ints.

  • box – [in] The cell of the region. The array should be of size nframes x 9 (PBC) or empty (no PBC).

  • nghost – [in] The number of ghost atoms.

  • nlist – [in] The neighbor list.

  • ago – [in] Update the internal neighbour list if ago is 0.

template<typename VALUETYPE>
inline void compute(double &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const int nghost, const InputNlist &lmp_list, const int &ago)

Evaluate the energy, force, virial, atomic energy, and atomic virial by using this DP with the neighbor list.

Parameters

  • ener – [out] The system energy.

  • force – [out] The force on each atom.

  • virial – [out] The virial.

  • atom_energy – [out] The atomic energy.

  • atom_virial – [out] The atomic virial.

  • coord – [in] The coordinates of atoms. The array should be of size nframes x natoms x 3.

  • atype – [in] The atom types. The list should contain natoms ints.

  • box – [in] The cell of the region. The array should be of size nframes x 9 (PBC) or empty (no PBC).

  • nghost – [in] The number of ghost atoms.

  • nlist – [in] The neighbor list.

  • ago – [in] Update the internal neighbour list if ago is 0.

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 void get_type_map(std::string &type_map)

Get the type map (element name of the atom types) of this model.

Parameters

type_map – [out] The type map of this model.