#include "KIM_LogMacros.h"
#include "KIM_ModelHeaders.h"
#include "KIM_SupportedExtensions.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
Go to the source code of this file.
|
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 | compute_arguments_create (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate) |
|
static int | model_compute (KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments) |
|
static int | model_extension (KIM_ModelExtension *const modelExtension, void *const extensionStructure) |
|
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) |
|
◆ CUTOFF
#define CUTOFF 8.15 /* Angstroms */ |
◆ DIM
#define DIM 3 /* dimensionality of space */ |
◆ EPSILON
#define EPSILON -0.0134783698072604 /* eV */ |
◆ FALSE
◆ KIM_LOGGER_FUNCTION_NAME [1/5]
◆ KIM_LOGGER_FUNCTION_NAME [2/5]
◆ KIM_LOGGER_FUNCTION_NAME [3/5]
◆ KIM_LOGGER_FUNCTION_NAME [4/5]
◆ KIM_LOGGER_FUNCTION_NAME [5/5]
◆ KIM_LOGGER_OBJECT_NAME [1/5]
#define KIM_LOGGER_OBJECT_NAME modelCompute |
◆ KIM_LOGGER_OBJECT_NAME [2/5]
#define KIM_LOGGER_OBJECT_NAME modelExtension |
◆ KIM_LOGGER_OBJECT_NAME [3/5]
#define KIM_LOGGER_OBJECT_NAME modelCreate |
◆ KIM_LOGGER_OBJECT_NAME [4/5]
#define KIM_LOGGER_OBJECT_NAME modelDestroy |
◆ KIM_LOGGER_OBJECT_NAME [5/5]
#define KIM_LOGGER_OBJECT_NAME modelCompute |
◆ PARAM_C
#define PARAM_C 1.545 /* 1/Angstroms */ |
◆ RZERO
#define RZERO 3.786 /* Angstroms */ |
◆ SPECCODE
#define SPECCODE 1 /* internal species code */ |
◆ TRUE
◆ buffer
◆ calc_phi()
static void calc_phi |
( |
double * |
epsilon, |
|
|
double * |
C, |
|
|
double * |
Rzero, |
|
|
double * |
shift, |
|
|
double * |
cutoff, |
|
|
double |
r, |
|
|
double * |
phi |
|
) |
| |
|
static |
◆ 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 |
◆ 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 |
◆ compute_arguments_create()
◆ compute_arguments_destroy()
◆ model_compute()
◆ model_create()
◆ model_destroy()
◆ model_extension()
static int model_extension |
( |
KIM_ModelExtension *const |
modelExtension, |
|
|
void *const |
extensionStructure |
|
) |
| |
|
static |