Class DeepPot#
Defined in File deepmd.hpp
Inheritance Relationships#
Base Type#
public deepmd::hpp::DeepBaseModel
(Class DeepBaseModel)
Class Documentation#
- class DeepPot : public deepmd::hpp::DeepBaseModel#
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 DeepPot()#