Class DeepTensorBase

Class DeepTensorBase#

Inheritance Relationships#

Derived Type#

Class Documentation#

class DeepTensorBase#

Deep Tensor.

Subclassed by deepmd::DeepTensorTF

Unnamed Group

virtual void computew(std::vector<double> &global_tensor, std::vector<double> &force, std::vector<double> &virial, std::vector<double> &atom_tensor, std::vector<double> &atom_virial, const std::vector<double> &coord, const std::vector<int> &atype, const std::vector<double> &box, const bool request_deriv) = 0#

Evaluate the global tensor and component-wise force and virial.

Parameters:

  • global_tensor – [out] The global tensor to evaluate.

  • force – [out] The component-wise force of the global tensor, size odim x natoms x 3.

  • virial – [out] The component-wise virial of the global tensor, size odim x 9.

  • atom_tensor – [out] The atomic tensor value of the model, size natoms x odim.

  • atom_virial – [out] The component-wise atomic virial of the global tensor, size odim x natoms x 9.

  • coord – [in] The coordinates of atoms. The array should be of size 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 9.

  • request_deriv – [in] Whether to request the derivative of the global tensor, including force and virial.

virtual void computew(std::vector<float> &global_tensor, std::vector<float> &force, std::vector<float> &virial, std::vector<float> &atom_tensor, std::vector<float> &atom_virial, const std::vector<float> &coord, const std::vector<int> &atype, const std::vector<float> &box, const bool request_deriv) = 0#

Unnamed Group

virtual void computew(std::vector<double> &global_tensor, std::vector<double> &force, std::vector<double> &virial, std::vector<double> &atom_tensor, 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 bool request_deriv) = 0#

Evaluate the global tensor and component-wise force and virial.

Parameters:

  • global_tensor – [out] The global tensor to evaluate.

  • force – [out] The component-wise force of the global tensor, size odim x natoms x 3.

  • virial – [out] The component-wise virial of the global tensor, size odim x 9.

  • atom_tensor – [out] The atomic tensor value of the model, size natoms x odim.

  • atom_virial – [out] The component-wise atomic virial of the global tensor, size odim x natoms x 9.

  • coord – [in] The coordinates of atoms. The array should be of size 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 9.

  • nghost – [in] The number of ghost atoms.

  • inlist – [in] The input neighbour list.

  • request_deriv – [in] Whether to request the derivative of the global tensor, including force and virial.

virtual void computew(std::vector<float> &global_tensor, std::vector<float> &force, std::vector<float> &virial, std::vector<float> &atom_tensor, 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 bool request_deriv) = 0#

Public Functions

inline DeepTensorBase()#

Deep Tensor constructor without initialization.

inline virtual ~DeepTensorBase()#
DeepTensorBase(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")#

Deep Tensor constructor with initialization..

Parameters:

  • model – [in] The name of the frozen model file.

  • gpu_rank – [in] The GPU rank. Default is 0.

  • name_scope – [in] Name scopes of operations.

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

Initialize the Deep Tensor.

Parameters:

  • model – [in] The name of the frozen model file.

  • gpu_rank – [in] The GPU rank. Default is 0.

  • name_scope – [in] Name scopes of operations.

virtual double cutoff() const = 0#

Get the cutoff radius.

Returns:

The cutoff radius.

virtual int numb_types() const = 0#

Get the number of types.

Returns:

The number of types.

virtual int output_dim() const = 0#

Get the output dimension.

Returns:

The output dimension.

virtual const std::vector<int> &sel_types() const = 0#

Get the list of sel types.

Returns:

The list of sel types.

virtual void get_type_map(std::string &type_map) = 0#

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

Parameters:

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