Class DeepPot

Class DeepPot#

Inheritance Relationships#

Base Type#

Class Documentation#

class DeepPot : 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> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

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.

  • 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 parameter. 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>
void compute(std::vector<ENERGYTYPE> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Unnamed Group

template<typename VALUETYPE>
void compute(ENERGYTYPE &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 &inlist, const int &ago, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>(), const std::vector<double> &charge_spin = std::vector<double>())#

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.

  • 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.

  • charge_spin – [in] The charge/spin parameter. 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>
void compute(std::vector<ENERGYTYPE> &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 &inlist, const int &ago, const std::vector<VALUETYPE> &fparam = std::vector<VALUETYPE>(), const std::vector<VALUETYPE> &aparam = std::vector<VALUETYPE>(), const std::vector<double> &charge_spin = std::vector<double>())#

Unnamed Group

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

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.

  • 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 parameter. 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>
void compute(std::vector<ENERGYTYPE> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Unnamed Group

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

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.

  • 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.

  • charge_spin – [in] The charge/spin parameter. 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>
void compute(std::vector<ENERGYTYPE> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Unnamed Group

template<typename VALUETYPE>
void compute_mixed_type(ENERGYTYPE &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

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

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 array should be of size nframes x natoms.

  • 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.

  • charge_spin – [in] The charge/spin parameter. 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>
void compute_mixed_type(std::vector<ENERGYTYPE> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Unnamed Group

template<typename VALUETYPE>
void compute_mixed_type(ENERGYTYPE &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Evaluate the energy, force, and virial with the mixed type 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.

  • 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 array should be of size nframes x natoms.

  • 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.

  • charge_spin – [in] The charge/spin parameter. 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>
void compute_mixed_type(std::vector<ENERGYTYPE> &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>(), const std::vector<double> &charge_spin = std::vector<double>())#

Public Functions

DeepPot()#

DP constructor without initialization.

virtual ~DeepPot()#
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. 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.

void compute_edges_gpu(double *d_atom_energy, double *d_force, double *d_atom_virial, const double *d_coord, const int *d_atype, const int *d_edge_index, const double *d_edge_vec, const int nloc, const int nedge)#

Fully device-resident edge inference for single-domain SeZM/DPA4.

Forwards to the PyTorch Exportable (.pt2) backend’s GPU edge path; raising if the active backend is not DeepPotPTExpt. All pointers reference GPU memory on the model’s device. See DeepPotPTExpt::compute_edges_gpu for the edge contract. This signature is intentionally torch-free so MD-engine call sites need no PyTorch headers.

Parameters:

  • d_atom_energy – [out] Per-atom energy, GPU [nloc].

  • d_force – [out] Per-atom force, GPU [nloc * 3] row-major.

  • d_atom_virial – [out] Per-atom virial, GPU [nloc * 9] row-major.

  • d_coord – [in] Local coordinates, GPU [nloc * 3] row-major.

  • d_atype – [in] Local atom types, GPU [nloc].

  • d_edge_index – [in] Local edge graph, GPU [2 * nedge].

  • d_edge_vec – [in] Minimum-image bond vectors, GPU [nedge * 3].

  • nloc – [in] Number of local atoms.

  • nedge – [in] Number of physical edges.

int dim_chg_spin() const#

Protected Attributes

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