bmhtf-nacl.h File Reference

Routines to calculate the Born-Meyer-Huggins-Tosi-Fumi energy and/or force for a particle pair. More...

#include "utils.h"
#include "interaction_data.h"
#include "particle_data.h"
#include "mol_cut.h"

Include dependency graph for bmhtf-nacl.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions
int	BMHTF_set_params (int part_type_a, int part_type_b, double A, double B, double C, double D, double sig, double cut)
MDINLINE void	add_BMHTF_pair_force (Particle *p1, Particle *p2, IA_parameters *ia_params, double d[3], double dist, double dist2, double force[3])
	Calculate smooth step force between particle p1 and p2.
MDINLINE double	BMHTF_pair_energy (Particle *p1, Particle *p2, IA_parameters *ia_params, double d[3], double dist, double dist2)
	calculate smooth step potential energy between particle p1 and p2.

---

Detailed Description

Routines to calculate the Born-Meyer-Huggins-Tosi-Fumi energy and/or force for a particle pair.

forces.c

Definition in file bmhtf-nacl.h.

---

Function Documentation

MDINLINE void add_BMHTF_pair_force	(	Particle *	p1,
		Particle *	p2,
		IA_parameters *	ia_params,
		double	d[3],
		double	dist,
		double	dist2,
		double	force[3]
	)

Calculate smooth step force between particle p1 and p2.

Definition at line 42 of file bmhtf-nacl.h.

References IA_parameters::BMHTF_A, IA_parameters::BMHTF_B, IA_parameters::BMHTF_C, IA_parameters::BMHTF_D, IA_parameters::BMHTF_sig, and CUTOFF_CHECK.

Referenced by calc_non_bonded_pair_force_parts().

MDINLINE double BMHTF_pair_energy	(	Particle *	p1,
		Particle *	p2,
		IA_parameters *	ia_params,
		double	d[3],
		double	dist,
		double	dist2
	)

calculate smooth step potential energy between particle p1 and p2.

Definition at line 58 of file bmhtf-nacl.h.

References IA_parameters::BMHTF_A, IA_parameters::BMHTF_B, IA_parameters::BMHTF_C, IA_parameters::BMHTF_computed_shift, IA_parameters::BMHTF_D, IA_parameters::BMHTF_sig, and CUTOFF_CHECK.

Referenced by calc_non_bonded_pair_energy().

int BMHTF_set_params	(	int	part_type_a,
		int	part_type_b,
		double	A,
		double	B,
		double	C,
		double	D,
		double	sig,
		double	cut
	)

Definition at line 30 of file bmhtf-nacl.c.

References IA_parameters::BMHTF_A, IA_parameters::BMHTF_B, IA_parameters::BMHTF_C, IA_parameters::BMHTF_computed_shift, IA_parameters::BMHTF_cut, IA_parameters::BMHTF_D, IA_parameters::BMHTF_sig, ES_ERROR, ES_OK, get_ia_param_safe(), and mpi_bcast_ia_params().

Referenced by tclcommand_inter_parse_BMHTF().