ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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thole.hpp File Reference

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

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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 [41].

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

◆ 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