Class DeepPotBackend

Class DeepPotBackend#

Inheritance Relationships#

Base Type#

Derived Types#

Class Documentation#

class DeepPotBackend : public deepmd::DeepBaseModelBackend#

Deep Potential.

Subclassed by deepmd::DeepPotJAX, deepmd::DeepPotPT, deepmd::DeepPotTF

Unnamed Group

virtual void computew(std::vector<double> &ener, std::vector<double> &force, std::vector<double> &virial, std::vector<double> &atom_energy, std::vector<double> &atom_virial, const std::vector<double> &coord, const std::vector<int> &atype, const std::vector<double> &box, const std::vector<double> &fparam, const std::vector<double> &aparam, const bool atomic) = 0#

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

Note

The double precision interface is used by i-PI, GROMACS, ABACUS, and CP2k.

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.

  • atomic – [in] Request atomic energy and virial if atomic is true.

virtual void computew(std::vector<double> &ener, std::vector<float> &force, std::vector<float> &virial, std::vector<float> &atom_energy, std::vector<float> &atom_virial, const std::vector<float> &coord, const std::vector<int> &atype, const std::vector<float> &box, const std::vector<float> &fparam, const std::vector<float> &aparam, const bool atomic) = 0#

Unnamed Group

virtual void computew(std::vector<double> &ener, std::vector<double> &force, std::vector<double> &virial, std::vector<double> &atom_energy, std::vector<double> &atom_virial, const std::vector<double> &coord, const std::vector<int> &atype, const std::vector<double> &box, const int nghost, const InputNlist &inlist, const int &ago, const std::vector<double> &fparam, const std::vector<double> &aparam, const bool atomic) = 0#

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

Note

The double precision interface is used by LAMMPS and AMBER.

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.

  • atomic – [in] Request atomic energy and virial if atomic is true.

virtual void computew(std::vector<double> &ener, std::vector<float> &force, std::vector<float> &virial, std::vector<float> &atom_energy, std::vector<float> &atom_virial, const std::vector<float> &coord, const std::vector<int> &atype, const std::vector<float> &box, const int nghost, const InputNlist &inlist, const int &ago, const std::vector<float> &fparam, const std::vector<float> &aparam, const bool atomic) = 0#

Unnamed Group

virtual void computew_mixed_type(std::vector<double> &ener, std::vector<double> &force, std::vector<double> &virial, std::vector<double> &atom_energy, std::vector<double> &atom_virial, const int &nframes, const std::vector<double> &coord, const std::vector<int> &atype, const std::vector<double> &box, const std::vector<double> &fparam, const std::vector<double> &aparam, const bool atomic) = 0#

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

Note

At this time, no external program uses this interface.

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.

  • atomic – [in] Request atomic energy and virial if atomic is true.

virtual void computew_mixed_type(std::vector<double> &ener, std::vector<float> &force, std::vector<float> &virial, std::vector<float> &atom_energy, std::vector<float> &atom_virial, const int &nframes, const std::vector<float> &coord, const std::vector<int> &atype, const std::vector<float> &box, const std::vector<float> &fparam, const std::vector<float> &aparam, const bool atomic) = 0#

Public Functions

inline DeepPotBackend()#

DP constructor without initialization.

inline virtual ~DeepPotBackend()#
DeepPotBackend(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.

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

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.