ex_model_Ar_P_Morse_MultiCutoff.c File Reference

#include "KIM_LogMacros.h"
#include "KIM_ModelHeaders.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>

Go to the source code of this file.

Classes
struct	buffer

Macros
#define	TRUE   1
#define	FALSE   0
#define	DIM   3 /* dimensionality of space */
#define	SPECCODE   1 /* internal species code */
#define	CUTOFF   8.15 /* Angstroms */
#define	EPSILON   -0.0134783698072604 /* eV */
#define	PARAM_C   1.545 /* 1/Angstroms */
#define	RZERO   3.786 /* Angstroms */
#define	NUMBER_OF_CUTOFFS   2
#define	KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry
#define	KIM_LOGGER_OBJECT_NAME   modelCompute
#define	KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry
#define	KIM_LOGGER_OBJECT_NAME   modelCompute
#define	KIM_LOGGER_FUNCTION_NAME   KIM_ModelCreate_LogEntry
#define	KIM_LOGGER_OBJECT_NAME   modelCreate
#define	KIM_LOGGER_FUNCTION_NAME   KIM_ModelDestroy_LogEntry
#define	KIM_LOGGER_OBJECT_NAME   modelDestroy
#define	KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry
#define	KIM_LOGGER_OBJECT_NAME   modelCompute

Functions
int	model_create (KIM_ModelCreate *const modelCreate, KIM_LengthUnit const requestedLengthUnit, KIM_EnergyUnit const requestedEnergyUnit, KIM_ChargeUnit const requestedChargeUnit, KIM_TemperatureUnit const requestedTemperatureUnit, KIM_TimeUnit const requestedTimeUnit)
static int	model_compute (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments)
static int	compute_arguments_create (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate)
static int	compute_arguments_destroy (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
static int	model_destroy (KIM_ModelDestroy *const modelDestroy)
static void	calc_phi (double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi)
static void	calc_phi_dphi (double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi)
static void	calc_phi_d2phi (double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi, double *d2phi)
int	loops (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments, int neighborListIndex, int *nParts, int *particleContributing, double *energy, double *particleEnergy, double *force, double *coords, double cutsq, double epsilon, double C, double Rzero, double shift, double *cutoff, int comp_energy, int comp_force, int comp_particleEnergy, int comp_process_dEdr, int comp_process_d2Edr2)

Macro Definition Documentation

CUTOFF

#define CUTOFF   8.15 /* Angstroms */

Definition at line 52 of file ex_model_Ar_P_Morse_MultiCutoff.c.

DIM

#define DIM   3 /* dimensionality of space */

Definition at line 50 of file ex_model_Ar_P_Morse_MultiCutoff.c.

EPSILON

#define EPSILON   -0.0134783698072604 /* eV */

Definition at line 53 of file ex_model_Ar_P_Morse_MultiCutoff.c.

FALSE

#define FALSE   0

Definition at line 45 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_FUNCTION_NAME [1/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry

Definition at line 214 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_FUNCTION_NAME [2/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry

Definition at line 214 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_FUNCTION_NAME [3/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCreate_LogEntry

Definition at line 214 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_FUNCTION_NAME [4/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelDestroy_LogEntry

Definition at line 214 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_FUNCTION_NAME [5/5]

#define KIM_LOGGER_FUNCTION_NAME   KIM_ModelCompute_LogEntry

Definition at line 214 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_OBJECT_NAME [1/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 216 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_OBJECT_NAME [2/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 216 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_OBJECT_NAME [3/5]

#define KIM_LOGGER_OBJECT_NAME   modelCreate

Definition at line 216 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_OBJECT_NAME [4/5]

#define KIM_LOGGER_OBJECT_NAME   modelDestroy

Definition at line 216 of file ex_model_Ar_P_Morse_MultiCutoff.c.

KIM_LOGGER_OBJECT_NAME [5/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 216 of file ex_model_Ar_P_Morse_MultiCutoff.c.

NUMBER_OF_CUTOFFS

#define NUMBER_OF_CUTOFFS   2

Definition at line 58 of file ex_model_Ar_P_Morse_MultiCutoff.c.

PARAM_C

#define PARAM_C   1.545 /* 1/Angstroms */

Definition at line 54 of file ex_model_Ar_P_Morse_MultiCutoff.c.

RZERO

#define RZERO   3.786 /* Angstroms */

Definition at line 55 of file ex_model_Ar_P_Morse_MultiCutoff.c.

SPECCODE

#define SPECCODE   1 /* internal species code */

Definition at line 51 of file ex_model_Ar_P_Morse_MultiCutoff.c.

TRUE

#define TRUE   1

Definition at line 44 of file ex_model_Ar_P_Morse_MultiCutoff.c.

Function Documentation

calc_phi()

static void calc_phi ( double * epsilon, double * C, double * Rzero, double * shift, double * cutoff, double r, double * phi )

static

Definition at line 116 of file ex_model_Ar_P_Morse_MultiCutoff.c.

calc_phi_d2phi()

static void calc_phi_d2phi ( double * epsilon, double * C, double * Rzero, double * shift, double * cutoff, double r, double * phi, double * dphi, double * d2phi )

static

Definition at line 178 of file ex_model_Ar_P_Morse_MultiCutoff.c.

calc_phi_dphi()

static void calc_phi_dphi ( double * epsilon, double * C, double * Rzero, double * shift, double * cutoff, double r, double * phi, double * dphi )

static

Definition at line 145 of file ex_model_Ar_P_Morse_MultiCutoff.c.

compute_arguments_create()

static int compute_arguments_create ( KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate )

static

Definition at line 755 of file ex_model_Ar_P_Morse_MultiCutoff.c.

compute_arguments_destroy()

static int compute_arguments_destroy ( KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy )

static

Definition at line 803 of file ex_model_Ar_P_Morse_MultiCutoff.c.

loops()

int loops	(	KIM_ModelCompute const *const	modelCompute,
		KIM_ModelComputeArguments const *const	modelComputeArguments,
		int	neighborListIndex,
		int *	nParts,
		int *	particleContributing,
		double *	energy,
		double *	particleEnergy,
		double *	force,
		double *	coords,
		double	cutsq,
		double	epsilon,
		double	C,
		double	Rzero,
		double	shift,
		double *	cutoff,
		int	comp_energy,
		int	comp_force,
		int	comp_particleEnergy,
		int	comp_process_dEdr,
		int	comp_process_d2Edr2 )

Definition at line 218 of file ex_model_Ar_P_Morse_MultiCutoff.c.

model_compute()

static int model_compute ( KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments )

static

Definition at line 425 of file ex_model_Ar_P_Morse_MultiCutoff.c.

model_create()

int model_create	(	KIM_ModelCreate *const	modelCreate,
		KIM_LengthUnit const	requestedLengthUnit,
		KIM_EnergyUnit const	requestedEnergyUnit,
		KIM_ChargeUnit const	requestedChargeUnit,
		KIM_TemperatureUnit const	requestedTemperatureUnit,
		KIM_TimeUnit const	requestedTimeUnit )

Definition at line 622 of file ex_model_Ar_P_Morse_MultiCutoff.c.

model_destroy()

int model_destroy ( KIM_ModelDestroy *const modelDestroy )

static

Definition at line 736 of file ex_model_Ar_P_Morse_MultiCutoff.c.