KIM API V2
Macros | Functions
ex_model_Ar_P_Morse_07C.c File Reference
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <math.h>
#include "KIM_API_C.h"
#include "KIM_API_status.h"

Go to the source code of this file.

Macros

#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 */
 

Functions

int model_init (void *km)
 
static int compute (void *km)
 
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)
 

Macro Definition Documentation

◆ CUTOFF

#define CUTOFF   8.15 /* Angstroms */

Definition at line 55 of file ex_model_Ar_P_Morse_07C.c.

◆ DIM

#define DIM   3 /* dimensionality of space */

Definition at line 53 of file ex_model_Ar_P_Morse_07C.c.

◆ EPSILON

#define EPSILON   -0.0134783698072604 /* eV */

Definition at line 56 of file ex_model_Ar_P_Morse_07C.c.

◆ PARAM_C

#define PARAM_C   1.545 /* 1/Angstroms */

Definition at line 57 of file ex_model_Ar_P_Morse_07C.c.

◆ RZERO

#define RZERO   3.786 /* Angstroms */

Definition at line 58 of file ex_model_Ar_P_Morse_07C.c.

◆ SPECCODE

#define SPECCODE   1 /* internal species code */

Definition at line 54 of file ex_model_Ar_P_Morse_07C.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 88 of file ex_model_Ar_P_Morse_07C.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 133 of file ex_model_Ar_P_Morse_07C.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 109 of file ex_model_Ar_P_Morse_07C.c.

◆ compute()

static int compute ( void *  km)
static

Definition at line 159 of file ex_model_Ar_P_Morse_07C.c.

◆ model_init()

int model_init ( void *  km)

Definition at line 494 of file ex_model_Ar_P_Morse_07C.c.