Class DeepSpinTF

Class DeepSpinTF#

Inheritance Relationships#

Base Type#

Class Documentation#

class DeepSpinTF : public deepmd::DeepSpinBackend#

TensorFlow implementation for Deep Potential.

Public Functions

DeepSpinTF()#

DP constructor without initialization.

virtual ~DeepSpinTF()#
DeepSpinTF(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> &force_mag, std::vector<double> &virial, std::vector<double> &atom_energy, std::vector<double> &atom_virial, const std::vector<double> &coord, const std::vector<double> &spin, const std::vector<int> &atype, const std::vector<double> &box, const std::vector<double> &fparam, const std::vector<double> &aparam, const bool atomic)#

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

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.

  • 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.

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

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

Note

The double precision interface is used by LAMMPS and AMBER.

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.

  • 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> &force_mag, std::vector<float> &virial, std::vector<float> &atom_energy, std::vector<float> &atom_virial, const std::vector<float> &coord, const std::vector<float> &spin, 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)#
template<typename VALUETYPE>
void extend(int &extend_inum, std::vector<int> &extend_ilist, std::vector<int> &extend_numneigh, std::vector<std::vector<int>> &extend_neigh, std::vector<int*> &extend_firstneigh, std::vector<VALUETYPE> &extend_dcoord, std::vector<int> &extend_atype, int &extend_nghost, std::map<int, int> &new_idx_map, std::map<int, int> &old_idx_map, const InputNlist &lmp_list, const std::vector<VALUETYPE> &dcoord, const std::vector<int> &atype, const int nghost, const std::vector<VALUETYPE> &spin, const int numb_types, const int numb_types_spin)#
template<typename VALUETYPE>
void extend_nlist(std::vector<VALUETYPE> &extend_dcoord, std::vector<int> &extend_atype, const std::vector<VALUETYPE> &dcoord_, const std::vector<VALUETYPE> &dspin_, const std::vector<int> &datype_)#
void cum_sum(std::map<int, int>&, std::map<int, int>&)#