Class DeepBaseModelDevi#
Defined in File DeepBaseModel.h
Inheritance Relationships#
Derived Types#
public deepmd::DeepPotModelDevi
(Class DeepPotModelDevi)public deepmd::DeepSpinModelDevi
(Class DeepSpinModelDevi)
Class Documentation#
- class DeepBaseModelDevi#
Subclassed by deepmd::DeepPotModelDevi, deepmd::DeepSpinModelDevi
Public Functions
- DeepBaseModelDevi()#
DP model deviation constructor without initialization.
- virtual ~DeepBaseModelDevi()#
- inline double cutoff() const#
Get the cutoff radius.
- Returns:
The cutoff radius.
- inline int numb_types() const#
Get the number of types.
- Returns:
The number of types.
- inline int numb_types_spin() const#
Get the number of types with spin.
- Returns:
The number of types with spin.
- inline int dim_fparam() const#
Get the dimension of the frame parameter.
- Returns:
The dimension of the frame parameter.
- inline int dim_aparam() const#
Get the dimension of the atomic parameter.
- Returns:
The dimension of the atomic parameter.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- template<typename VALUETYPE>
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.
- inline 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.
Protected Attributes
- unsigned numb_models#
- std::vector<std::shared_ptr<deepmd::DeepBaseModel>> dpbases#
- bool inited#
- DeepBaseModelDevi()#