Class DipoleChargeModifierTF
Defined in File DataModifierTF.h
Inheritance Relationships
Base Type
public deepmd::DipoleChargeModifierBase
(Class DipoleChargeModifierBase)
Class Documentation
- class DipoleChargeModifierTF : public deepmd::DipoleChargeModifierBase
Dipole charge modifier.
Public Functions
- DipoleChargeModifierTF()
Dipole charge modifier without initialization.
- DipoleChargeModifierTF(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
Dipole charge modifier without initialization.
- Parameters
model – [in] The name of the frozen model file.
gpu_rank – [in] The GPU rank. Default is 0.
name_scope – [in] The name scope.
- ~DipoleChargeModifierTF()
- virtual void init(const std::string &model, const int &gpu_rank = 0, const std::string &name_scope = "")
Initialize the dipole charge modifier.
- Parameters
model – [in] The name of the frozen model file.
gpu_rank – [in] The GPU rank. Default is 0.
name_scope – [in] The name scope.
- inline virtual double cutoff() const
Get cutoff radius.
- Returns
double cutoff radius.
- inline virtual int numb_types() const
Get the number of atom types.
- Returns
int number of atom types.
- inline virtual const std::vector<int> &sel_types() const
Get the list of sel types.
- Returns
The list of sel types.
- virtual void computew(std::vector<double> &dfcorr_, std::vector<double> &dvcorr_, const std::vector<double> &dcoord_, const std::vector<int> &datype_, const std::vector<double> &dbox, const std::vector<std::pair<int, int>> &pairs, const std::vector<double> &delef_, const int nghost, const InputNlist &lmp_list)
Evaluate the force and virial correction by using this dipole charge modifier.
- Parameters
dfcorr_ – [out] The force correction on each atom.
dvcorr_ – [out] The virial correction.
dcoord_ – [in] The coordinates of atoms. The array should be of size natoms x 3.
datype_ – [in] The atom types. The list should contain natoms ints.
dbox – [in] The cell of the region. The array should be of size 9.
pairs – [in] The pairs of atoms. The list should contain npairs pairs of ints.
delef_ – [in] The electric field on each atom. The array should be of size natoms x 3.
nghost – [in] The number of ghost atoms.
lmp_list – [in] The neighbor list.
- virtual void computew(std::vector<float> &dfcorr_, std::vector<float> &dvcorr_, const std::vector<float> &dcoord_, const std::vector<int> &datype_, const std::vector<float> &dbox, const std::vector<std::pair<int, int>> &pairs, const std::vector<float> &delef_, const int nghost, const InputNlist &lmp_list)
- DipoleChargeModifierTF()