thole.hpp File Reference

Routines to calculate the Thole damping potential between particle pairs. More...

#include "config/config.hpp"
#include "Particle.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "electrostatics/coulomb.hpp"
#include "electrostatics/coulomb_inline.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include <utils/Vector.hpp>
#include <cmath>

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Functions
Utils::Vector3d	thole_pair_force (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const *kernel)
	Calculate Thole force.
double	thole_pair_energy (Particle const &p1, Particle const &p2, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, BondedInteractionsMap const &bonded_ias, Coulomb::ShortRangeEnergyKernel::kernel_type const *kernel)
	Calculate Thole energy.

Detailed Description

Routines to calculate the Thole damping potential between particle pairs.

See [44].

Definition in file thole.hpp.

Function Documentation

thole_pair_energy()

double thole_pair_energy ( Particle const &  p1, Particle const &  p2, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double  dist, BondedInteractionsMap const &  bonded_ias, Coulomb::ShortRangeEnergyKernel::kernel_type const *  kernel  )

inline

Calculate Thole energy.

Definition at line 67 of file thole.hpp.

References Coulomb::get_coulomb(), BondedInteractionsMap::pair_bond_exists_between(), Thole_Parameters::q1q2, Thole_Parameters::scaling_coeff, and IA_parameters::thole.

Referenced by calc_non_bonded_pair_energy().

thole_pair_force()

Utils::Vector3d thole_pair_force ( Particle const &  p1, Particle const &  p2, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double  dist, BondedInteractionsMap const &  bonded_ias, Coulomb::ShortRangeForceKernel::kernel_type const *  kernel  )

inline

Calculate Thole force.

Definition at line 44 of file thole.hpp.

References BondedInteractionsMap::pair_bond_exists_between(), Thole_Parameters::q1q2, Thole_Parameters::scaling_coeff, and IA_parameters::thole.

Referenced by add_non_bonded_pair_force(), add_non_bonded_pair_virials(), and Constraints::ShapeBasedConstraint::force().