KIM API V2
Classes | Macros | Functions
ex_model_driver_P_Morse.c File Reference
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <math.h>
#include "KIM_ModelDriverHeaders.h"
#include "KIM_ModelComputeLogMacros.h"
#include "KIM_ModelDriverCreateLogMacros.h"
#include "KIM_ModelComputeArgumentsCreateLogMacros.h"
#include "KIM_ModelComputeArgumentsDestroyLogMacros.h"

Go to the source code of this file.

Classes

struct  model_buffer
 

Macros

#define TRUE   1
 
#define FALSE   0
 
#define DIM   3 /* dimensionality of space */
 
#define SPECCODE   1 /* internal species code */
 

Functions

int model_driver_create (KIM_ModelDriverCreate *const modelDriverCreate, KIM_LengthUnit const requestedLengthUnit, KIM_EnergyUnit const requestedEnergyUnit, KIM_ChargeUnit const requestedChargeUnit, KIM_TemperatureUnit const requestedTemperatureUnit, KIM_TimeUnit const requestedTimeUnit)
 
static int destroy (KIM_ModelDestroy *const modelDestroy)
 
static int 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 refresh (KIM_ModelRefresh *const modelRefresh)
 
static void calc_phi (double const *epsilon, double const *C, double const *Rzero, double const *shift, double const cutoff, double const r, double *phi)
 
static void calc_phi_dphi (double const *epsilon, double const *C, double const *Rzero, double const *shift, double const cutoff, double const r, double *phi, double *dphi)
 

Macro Definition Documentation

◆ DIM

#define DIM   3 /* dimensionality of space */

Definition at line 55 of file ex_model_driver_P_Morse.c.

◆ FALSE

#define FALSE   0

Definition at line 50 of file ex_model_driver_P_Morse.c.

◆ SPECCODE

#define SPECCODE   1 /* internal species code */

Definition at line 56 of file ex_model_driver_P_Morse.c.

◆ TRUE

#define TRUE   1

Definition at line 49 of file ex_model_driver_P_Morse.c.

Function Documentation

◆ calc_phi()

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

Definition at line 116 of file ex_model_driver_P_Morse.c.

◆ calc_phi_dphi()

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

Definition at line 143 of file ex_model_driver_P_Morse.c.

◆ compute()

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

Definition at line 174 of file ex_model_driver_P_Morse.c.

◆ compute_arguments_create()

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

Definition at line 606 of file ex_model_driver_P_Morse.c.

◆ compute_arguments_destroy()

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

Definition at line 639 of file ex_model_driver_P_Morse.c.

◆ destroy()

static int destroy ( KIM_ModelDestroy *const  modelDestroy)
static

Definition at line 588 of file ex_model_driver_P_Morse.c.

◆ model_driver_create()

int model_driver_create ( KIM_ModelDriverCreate *const  modelDriverCreate,
KIM_LengthUnit const  requestedLengthUnit,
KIM_EnergyUnit const  requestedEnergyUnit,
KIM_ChargeUnit const  requestedChargeUnit,
KIM_TemperatureUnit const  requestedTemperatureUnit,
KIM_TimeUnit const  requestedTimeUnit 
)

Definition at line 395 of file ex_model_driver_P_Morse.c.

◆ refresh()

static int refresh ( KIM_ModelRefresh *const  modelRefresh)
static

Definition at line 567 of file ex_model_driver_P_Morse.c.