ChargeSelf

class ChargeSelf : public feasst::ModelOneBody

Compute the correction energy used to remove the spurious self-self interaction that the Ewald summation includes

\(U = -q_i q_i \chi \frac{\alpha}{\sqrt{\pi}} \)

see ChargeScreened for details.

Public Functions

double energy(const Position &wrapped_site, const Site &site, const Configuration &config, const ModelParams &model_params)

Return the energy given the wrapped coordinates, site, config and params.

void precompute(const Configuration &config)

Precompute model parameters based on existing model parameters.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.