Class DipoleChargeModifier

Class DipoleChargeModifier#

Class Documentation#

class DipoleChargeModifier#

Dipole charge modifier.

Public Functions

DipoleChargeModifier()#

Dipole charge modifier without initialization.

DipoleChargeModifier(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.

~DipoleChargeModifier()#
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.

void print_summary(const std::string &pre) const#

Print the DP summary to the screen.

Parameters:

pre – [in] The prefix to each line.

template<typename VALUETYPE>
void compute(std::vector<VALUETYPE> &dfcorr_, std::vector<VALUETYPE> &dvcorr_, const std::vector<VALUETYPE> &dcoord_, const std::vector<int> &datype_, const std::vector<VALUETYPE> &dbox, const std::vector<std::pair<int, int>> &pairs, const std::vector<VALUETYPE> &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 nall x 3.

  • datype_ – [in] The atom types. The list should contain nall 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 nloc x 3.

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

  • lmp_list – [in] The neighbor list.

double cutoff() const#

Get cutoff radius.

Returns:

double cutoff radius.

int numb_types() const#

Get the number of atom types.

Returns:

int number of atom types.

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

Get the list of sel types.

Returns:

The list of sel types.