bmhtf-nacl.hpp File Reference

Routines to calculate the Born-Meyer-Huggins-Tosi-Fumi potential between particle pairs. More...

#include "config/config.hpp"
#include "nonbonded_interaction_data.hpp"
#include <utils/math/int_pow.hpp>
#include <cmath>

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Functions
double	BMHTF_pair_force_factor (IA_parameters const &ia_params, double dist)
	Calculate BMHTF force factor.
double	BMHTF_pair_energy (IA_parameters const &ia_params, double dist)
	Calculate BMHTF potential energy.

Detailed Description

Routines to calculate the Born-Meyer-Huggins-Tosi-Fumi potential between particle pairs.

Implementation in bmhtf-nacl.cpp.

Definition in file bmhtf-nacl.hpp.

Function Documentation

BMHTF_pair_energy()

double BMHTF_pair_energy ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate BMHTF potential energy.

Definition at line 54 of file bmhtf-nacl.hpp.

References BMHTF_Parameters::A, BMHTF_Parameters::B, IA_parameters::bmhtf, BMHTF_Parameters::C, BMHTF_Parameters::computed_shift, BMHTF_Parameters::cut, BMHTF_Parameters::D, and BMHTF_Parameters::sig.

Referenced by calc_non_bonded_pair_energy().

BMHTF_pair_force_factor()

double BMHTF_pair_force_factor ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate BMHTF force factor.

Definition at line 41 of file bmhtf-nacl.hpp.

References BMHTF_Parameters::A, BMHTF_Parameters::B, IA_parameters::bmhtf, BMHTF_Parameters::C, BMHTF_Parameters::cut, BMHTF_Parameters::D, and BMHTF_Parameters::sig.

Referenced by calc_central_radial_force().