Class DeepSpin

Class DeepSpin#

Inheritance Relationships#

Base Type#

Class Documentation#

class DeepSpin : public deepmd::DeepBaseModel#

Deep Potential to automatically switch backends.

Unnamed Group

template<typename VALUETYPE>
void compute(ENERGYTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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, magnetic force and virial by using this DP with spin input.

Parameters:

  • ener – [out] The system energy.

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

  • force_mag – [out] The magnetic 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.

  • spin – [in] The spins of atoms, [0, 0, 0] if no spin. 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.

  • 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>
void compute(std::vector<ENERGYTYPE> &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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>())#

Unnamed Group

template<typename VALUETYPE>
void compute(ENERGYTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const int nghost, const InputNlist &inlist, const int &ago, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())#

Evaluate the energy, force, magnetic force and virial by using this DP with spin input.

Parameters:

  • ener – [out] The system energy.

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

  • force_mag – [out] The magnetic 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.

  • spin – [in] The spins of atoms, [0, 0, 0] if no spin. 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.

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

  • inlist – [in] The input neighbour 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>
void compute(std::vector<ENERGYTYPE> &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, const std::vector<int> &atype, const std::vector<VALUETYPE> &box, const int nghost, const InputNlist &inlist, const int &ago, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>())#

Unnamed Group

template<typename VALUETYPE>
void compute(ENERGYTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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, magnetic force, virial, atomic energy, and atomic virial by using this DP with spin input.

Parameters:

  • ener – [out] The system energy.

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

  • force_mag – [out] The magnetic 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.

  • spin – [in] The spins of atoms, [0, 0, 0] if no spin. 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.

  • 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>
void compute(std::vector<ENERGYTYPE> &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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>())#

Unnamed Group

template<typename VALUETYPE>
void compute(ENERGYTYPE &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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, magnetic force, virial, atomic energy, and atomic virial by using this DP with spin input.

Parameters:

  • ener – [out] The system energy.

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

  • force_mag – [out] The magnetic 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.

  • spin – [in] The spins of atoms, [0, 0, 0] if no spin. 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.

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

  • lmp_list – [in] The input neighbour 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>
void compute(std::vector<ENERGYTYPE> &ener, std::vector<VALUETYPE> &force, std::vector<VALUETYPE> &force_mag, std::vector<VALUETYPE> &virial, std::vector<VALUETYPE> &atom_energy, std::vector<VALUETYPE> &atom_virial, const std::vector<VALUETYPE> &coord, const std::vector<VALUETYPE> &spin, 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>())#

Public Functions

DeepSpin()#

DP constructor without initialization.

virtual ~DeepSpin()#
DeepSpin(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. Default is 0.

  • file_content – [in] The content of the model file. If it is not empty, DP will read from the string instead of the file.

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. Default is 0.

  • file_content – [in] The content of the model file. If it is not empty, DP will read from the string instead of the file.

Protected Attributes

std::shared_ptr<deepmd::DeepSpinBackend> dp#