kim-api  2.0.3-git+v2.0.2-git-14-gf1578e2f.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Classes | Macros | Typedefs | Functions
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>
#include <string.h>
Include dependency graph for ex_model_Ar_P_Morse_MultiCutoff.c:

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
 

Typedefs

typedef struct buffer buffer
 

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 58 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ DIM

#define DIM   3 /* dimensionality of space */

Definition at line 56 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ EPSILON

#define EPSILON   -0.0134783698072604 /* eV */

Definition at line 59 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ FALSE

#define FALSE   0

Definition at line 51 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 757 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 757 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 757 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 757 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 757 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ KIM_LOGGER_OBJECT_NAME [1/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 759 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ KIM_LOGGER_OBJECT_NAME [2/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 759 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ KIM_LOGGER_OBJECT_NAME [3/5]

#define KIM_LOGGER_OBJECT_NAME   modelCreate

Definition at line 759 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ KIM_LOGGER_OBJECT_NAME [4/5]

#define KIM_LOGGER_OBJECT_NAME   modelDestroy

Definition at line 759 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ KIM_LOGGER_OBJECT_NAME [5/5]

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 759 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ NUMBER_OF_CUTOFFS

#define NUMBER_OF_CUTOFFS   2

Definition at line 64 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ PARAM_C

#define PARAM_C   1.545 /* 1/Angstroms */

Definition at line 60 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ RZERO

#define RZERO   3.786 /* Angstroms */

Definition at line 61 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ SPECCODE

#define SPECCODE   1 /* internal species code */

Definition at line 57 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ TRUE

#define TRUE   1

Definition at line 50 of file ex_model_Ar_P_Morse_MultiCutoff.c.

Typedef Documentation

◆ buffer

typedef struct buffer buffer

Definition at line 71 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 122 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 184 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 151 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 761 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 809 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 224 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 431 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 628 of file ex_model_Ar_P_Morse_MultiCutoff.c.

◆ model_destroy()

int model_destroy ( KIM_ModelDestroy *const  modelDestroy)
static

Definition at line 742 of file ex_model_Ar_P_Morse_MultiCutoff.c.