Class DeepSpin

Class DeepSpin#

Inheritance Relationships#

Base Type#

Class Documentation#

class DeepSpin : public deepmd::hpp::DeepBaseModel#

Public Functions

inline DeepSpin()#

DP constructor without initialization.

inline ~DeepSpin()#
inline 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.

  • 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.

inline int dim_chg_spin() const#

Get the dimension of the charge/spin embedding input.

Returns:

The dimension of the charge/spin input (0 if the model has no charge/spin embedding).

inline void set_charge_spin(const std::vector<double> &charge_spin)#

Fix the charge/spin condition served for the rest of the run. It becomes the condition of every later evaluation that is not given one explicitly. Intended to be called once, before the first evaluation.

Parameters:

charge_spin – [in] The condition, of length dim_chg_spin().

inline void compute_canonical_graph_gpu(double *d_atom_energy, double *d_force, double *d_force_mag, double *d_atom_virial, const int64_t *d_atype, const uint32_t *d_source, const float *d_edge_vec, const int64_t *d_destination_row_ptr, const int64_t *d_source_row_ptr, const uint32_t *d_source_order, const float *d_spin, const int nloc, const int nall_nodes, const int64_t edge_storage)#

Evaluate a compact canonical graph on the model device.

Graph, moment, and output pointers reside on the model device; the halo rows of the moment carry their owner’s value.

inline bool uses_canonical_graph_inference() const#

Query whether the compact canonical graph ABI is active.

inline bool uses_native_spin_scheme() const#

Query whether the native spin scheme is active.

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

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

Warning

Natoms should not be zero when computing multiple frames.

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 (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.

  • charge_spin – [in] The charge/spin input. The array can be of size: nframes x dim_chg_spin. dim_chg_spin. Then all frames are assumed to be provided with the same charge_spin. Leave it empty to use the model’s stored default_chg_spin.

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

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

Warning

Natoms should not be zero when computing multiple frames.

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 (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.

  • charge_spin – [in] The charge/spin input. The array can be of size: nframes x dim_chg_spin. dim_chg_spin. Then all frames are assumed to be provided with the same charge_spin. Leave it empty to use the model’s stored default_chg_spin.

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

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

  • 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 (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.

  • charge_spin – [in] The charge/spin input. The array can be of size: nframes x dim_chg_spin. dim_chg_spin. Then all frames are assumed to be provided with the same charge_spin. Leave it empty to use the model’s stored default_chg_spin.

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

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

  • 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 (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.

  • charge_spin – [in] The charge/spin input. The array can be of size: nframes x dim_chg_spin. dim_chg_spin. Then all frames are assumed to be provided with the same charge_spin. Leave it empty to use the model’s stored default_chg_spin.