Class DeepPotTF

Inheritance Relationships

Base Type

Class Documentation

class DeepPotTF : public deepmd::DeepPotBase

TensorFlow implementation for Deep Potential.

Public Functions

DeepPotTF()

DP constructor without initialization.

~DeepPotTF()
DeepPotTF(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 = "")

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.

inline virtual double cutoff() const

Get the cutoff radius.

Returns

The cutoff radius.

inline virtual int numb_types() const

Get the number of types.

Returns

The number of types.

inline virtual int numb_types_spin() const

Get the number of types with spin.

Returns

The number of types with spin.

inline virtual int dim_fparam() const

Get the dimension of the frame parameter.

Returns

The dimension of the frame parameter.

inline virtual int dim_aparam() const

Get the dimension of the atomic parameter.

Returns

The dimension of the atomic parameter.

virtual void get_type_map(std::string &type_map)

Get the type map (element name of the atom types) of this model.

Parameters

type_map – [out] The type map of this model.

inline virtual bool is_aparam_nall() const

Get whether the atom dimension of aparam is nall instead of fparam.

Parameters

aparam_nall – [out] whether the atom dimension of aparam is nall instead of fparam.

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 = std::vector<double>(), const std::vector<double> &aparam = std::vector<double>())

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.

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 = std::vector<float>(), const std::vector<float> &aparam = std::vector<float>())
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 = std::vector<double>(), const std::vector<double> &aparam = std::vector<double>())

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.

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 = std::vector<float>(), const std::vector<float> &aparam = std::vector<float>())
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 = std::vector<double>(), const std::vector<double> &aparam = std::vector<double>())

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.

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 = std::vector<float>(), const std::vector<float> &aparam = std::vector<float>())