kim-api 2.4.1+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
 
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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.