Class DeepPot

Class Documentation

class DeepPot

Deep Potential.

Public Functions

inline DeepPot()

DP constructor without initialization.

inline ~DeepPot()
inline DeepPot(const std::string &model, const int &gpu_rank = 0, const std::string &file_content = "")

DP constructor with initialization.

Parameters
  • model[in] The name of the frozen model file.

  • gpu_rank[in] The GPU rank.

  • file_content[in] The content of the frozen model file.

inline void init(const std::string &model, const int &gpu_rank = 0, const std::string &file_content = "")

Initialize the DP.

Parameters
  • model[in] The name of the frozen model file.

  • gpu_rank[in] The GPU rank.

  • file_content[in] The content of the frozen model file.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute(ENERGYVTYPE &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 std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

Warning

Natoms should not be zero when computing multiple frames.

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).

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute(ENERGYVTYPE &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 std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

Warning

Natoms should not be zero when computing multiple frames.

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).

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute(ENERGYVTYPE &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, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

Warning

Natoms should not be zero when computing multiple frames.

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.

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute(ENERGYVTYPE &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, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

Warning

Natoms should not be zero when computing multiple frames.

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.

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute_mixed_type(ENERGYVTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, const int &nframes, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

Parameters
  • ener[out] The system energy.

  • force[out] The force on each atom.

  • virial[out] The virial.

  • nframes[in] The number of frames.

  • 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).

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

template<typename VALUETYPE, typename ENERGYVTYPE>
inline void compute_mixed_type(ENERGYVTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const int &nframes, const std::vector<VALUETYPE> &coord, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())

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

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.

  • nframes[in] The number of frames.

  • 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).

  • fparam[in] The frame parameter. The array can be of size : nframes x dim_fparam. dim_fparam. Then all frames are assumed to be provided with the same fparam.

  • aparam[in] The atomic parameter The array can be of size : nframes x natoms x dim_aparam. natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam.

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 int numb_types_spin() const

Get the number of types with spin.

Returns

The number of types with spin.

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.

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 int dim_fparam() const

Get the dimension of the frame parameter.

Returns

The dimension of the frame parameter.

inline int dim_aparam() const

Get the dimension of the atomic parameter.

Returns

The dimension of the atomic parameter.