kim-api
2.1.3+v2.1.3.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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#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 |
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) |
#define CUTOFF 8.15 /* Angstroms */ |
Definition at line 57 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define DIM 3 /* dimensionality of space */ |
Definition at line 55 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define EPSILON -0.0134783698072604 /* eV */ |
Definition at line 58 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define FALSE 0 |
Definition at line 50 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_FUNCTION_NAME KIM_ModelCompute_LogEntry |
Definition at line 756 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_FUNCTION_NAME KIM_ModelCompute_LogEntry |
Definition at line 756 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_FUNCTION_NAME KIM_ModelCreate_LogEntry |
Definition at line 756 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_FUNCTION_NAME KIM_ModelDestroy_LogEntry |
Definition at line 756 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_FUNCTION_NAME KIM_ModelCompute_LogEntry |
Definition at line 756 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_OBJECT_NAME modelCompute |
Definition at line 758 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_OBJECT_NAME modelCompute |
Definition at line 758 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_OBJECT_NAME modelCreate |
Definition at line 758 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_OBJECT_NAME modelDestroy |
Definition at line 758 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define KIM_LOGGER_OBJECT_NAME modelCompute |
Definition at line 758 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define NUMBER_OF_CUTOFFS 2 |
Definition at line 63 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define PARAM_C 1.545 /* 1/Angstroms */ |
Definition at line 59 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define RZERO 3.786 /* Angstroms */ |
Definition at line 60 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define SPECCODE 1 /* internal species code */ |
Definition at line 56 of file ex_model_Ar_P_Morse_MultiCutoff.c.
#define TRUE 1 |
Definition at line 49 of file ex_model_Ar_P_Morse_MultiCutoff.c.
Definition at line 70 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 121 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 183 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 150 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 760 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 808 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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 223 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 430 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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 627 of file ex_model_Ar_P_Morse_MultiCutoff.c.
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Definition at line 741 of file ex_model_Ar_P_Morse_MultiCutoff.c.