Class DeepPotModelDevi
Defined in File DeepPot.h
Class Documentation
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class deepmd::DeepPotModelDevi
Public Functions
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DeepPotModelDevi()
DP model deviation constructor without initialization.
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~DeepPotModelDevi()
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DeepPotModelDevi(const std::vector<std::string> &models, const int &gpu_rank = 0, const std::vector<std::string> &file_contents = std::vector<std::string>())
DP model deviation constructor with initialization.
- Parameters
model – [in] The names of the frozen model files.
gpu_rank – [in] The GPU rank. Default is 0.
file_content – [in] The contents of the model files. If it is not empty, DP will read from the strings instead of the files.
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void init(const std::vector<std::string> &models, const int &gpu_rank = 0, const std::vector<std::string> &file_contents = std::vector<std::string>())
Initialize the DP model deviation contrcutor.
- Parameters
model – [in] The names of the frozen model files.
gpu_rank – [in] The GPU rank. Default is 0.
file_content – [in] The contents of the model files. If it is not empty, DP will read from the strings instead of the files.
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void compute(std::vector<ENERGYTYPE> &all_ener, std::vector<std::vector<VALUETYPE>> &all_force, std::vector<std::vector<VALUETYPE>> &all_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>())
Evaluate the energy, force and virial by using these DP models.
- Parameters
all_ener – [out] The system energies of all models.
all_force – [out] The forces on each atom of all models.
all_virial – [out] The virials of all models.
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. dim_aparam. Then all frames and atoms are provided with the same aparam.
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void compute(std::vector<ENERGYTYPE> &all_ener, std::vector<std::vector<VALUETYPE>> &all_force, std::vector<std::vector<VALUETYPE>> &all_virial, std::vector<std::vector<VALUETYPE>> &all_atom_energy, std::vector<std::vector<VALUETYPE>> &all_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>())
Evaluate the energy, force, virial, atomic energy, and atomic virial by using these DP models.
- Parameters
all_ener – [out] The system energies of all models.
all_force – [out] The forces on each atom of all models.
all_virial – [out] The virials of all models.
all_atom_energy – [out] The atomic energies of all models.
all_atom_virial – [out] The atomic virials of all models.
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. dim_aparam. Then all frames and atoms are provided with the same aparam.
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inline int numb_types() const
Get the number of types.
- Returns
The number of types.
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inline int dim_fparam() const
Get the dimension of the frame parameter.
- Returns
The dimension of the frame parameter.
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inline int dim_aparam() const
Get the dimension of the atomic parameter.
- Returns
The dimension of the atomic parameter.
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void compute_avg(ENERGYTYPE &dener, const std::vector<ENERGYTYPE> &all_energy)
Compute the average energy.
- Parameters
dener – [out] The average energy.
all_energy – [in] The energies of all models.
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void compute_avg(VALUETYPE &dener, const std::vector<VALUETYPE> &all_energy)
Compute the average energy.
- Parameters
dener – [out] The average energy.
all_energy – [in] The energies of all models.
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void compute_avg(std::vector<VALUETYPE> &avg, const std::vector<std::vector<VALUETYPE>> &xx)
Compute the average of vectors.
- Parameters
avg – [out] The average of vectors.
xx – [in] The vectors of all models.
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void compute_std(std::vector<VALUETYPE> &std, const std::vector<VALUETYPE> &avg, const std::vector<std::vector<VALUETYPE>> &xx, const int &stride)
Compute the standard deviation of vectors.
- Parameters
std – [out] The standard deviation of vectors.
avg – [in] The average of vectors.
xx – [in] The vectors of all models.
stride – [in] The stride to compute the deviation.
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void compute_relative_std(std::vector<VALUETYPE> &std, const std::vector<VALUETYPE> &avg, const VALUETYPE eps, const int &stride)
Compute the relative standard deviation of vectors.
- Parameters
std – [out] The standard deviation of vectors.
avg – [in] The average of vectors.
eps – [in] The level parameter for computing the deviation.
stride – [in] The stride to compute the deviation.
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void compute_std_e(std::vector<VALUETYPE> &std, const std::vector<VALUETYPE> &avg, const std::vector<std::vector<VALUETYPE>> &xx)
Compute the standard deviation of atomic energies.
- Parameters
std – [out] The standard deviation of atomic energies.
avg – [in] The average of atomic energies.
xx – [in] The vectors of all atomic energies.
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void compute_std_f(std::vector<VALUETYPE> &std, const std::vector<VALUETYPE> &avg, const std::vector<std::vector<VALUETYPE>> &xx)
Compute the standard deviation of forces.
- Parameters
std – [out] The standard deviation of forces.
avg – [in] The average of forces.
xx – [in] The vectors of all forces.
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void compute_relative_std_f(std::vector<VALUETYPE> &std, const std::vector<VALUETYPE> &avg, const VALUETYPE eps)
Compute the relative standard deviation of forces.
- Parameters
std – [out] The relative standard deviation of forces.
avg – [in] The relative average of forces.
eps – [in] The level parameter for computing the deviation.
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DeepPotModelDevi()