58 #define EPSILON -0.0134783698072604 65 double influenceDistance;
82 static void calc_phi(
double* epsilon,
86 double* cutoff,
double r,
double* phi);
92 double* cutoff,
double r,
double* phi,
double* dphi);
98 double* cutoff,
double r,
double* phi,
double* dphi,
106 double* cutoff,
double r,
double* phi) {
111 ep = exp(-(*
C)*(r-*Rzero));
118 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift; }
127 double* cutoff,
double r,
double* phi,
double* dphi) {
132 ep = exp(-(*
C)*(r-*Rzero));
140 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
141 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 ); }
151 double* cutoff,
double r,
double* phi,
double* dphi,
157 ep = exp(-(*
C)*(r-*Rzero));
166 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
167 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 );
168 *d2phi = 2.0*(*epsilon)*(*C)*(*C)*(ep - 2.0*ep2); }
449 bufferPointer->influenceDistance =
CUTOFF;
450 bufferPointer->cutoff =
CUTOFF;
455 &(bufferPointer->influenceDistance));
459 &(bufferPointer->cutoff));
464 LOG_ERROR(
"Unable to successfully initialize model");
static void calc_phi_d2phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi, double *d2phi)
KIM_LanguageName const KIM_LANGUAGE_NAME_c
int KIM_ModelCreate_SetComputePointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
static void calc_phi_dphi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi)
KIM_TemperatureUnit const KIM_TEMPERATURE_UNIT_unused
KIM_SpeciesName const KIM_SPECIES_NAME_Ar
KIM_TimeUnit const KIM_TIME_UNIT_unused
void KIM_ModelCreate_SetNeighborListCutoffsPointer(KIM_ModelCreate *const modelCreate, int const numberOfCutoffs, double const *const cutoffs)
int KIM_ModelCreate_SetComputeArgumentsCreatePointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
char const *const KIM_ModelCreate_String(KIM_ModelCreate const *const modelCreate)
void KIM_ModelCreate_SetModelBufferPointer(KIM_ModelCreate *const modelCreate, void *const ptr)
int KIM_ModelCreate_SetRefreshPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
int KIM_ModelCreate_SetComputeArgumentsDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
#define LOG_ERROR(message)
int KIM_ModelCreate_SetDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
void KIM_ModelCreate_SetInfluenceDistancePointer(KIM_ModelCreate *const modelCreate, double *const influenceDistance)
int KIM_ModelCreate_SetUnits(KIM_ModelCreate *const modelCreate, KIM_LengthUnit const lengthUnit, KIM_EnergyUnit const energyUnit, KIM_ChargeUnit const chargeUnit, KIM_TemperatureUnit const temperatureUnit, KIM_TimeUnit const timeUnit)
static void calc_phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi)
int KIM_ModelCreate_SetModelNumbering(KIM_ModelCreate *const modelCreate, KIM_Numbering const numbering)
#define LOG_INFORMATION(message)
int KIM_ModelCreate_SetSpeciesCode(KIM_ModelCreate *const modelCreate, KIM_SpeciesName const speciesName, int const code)
KIM_EnergyUnit const KIM_ENERGY_UNIT_eV
KIM_ChargeUnit const KIM_CHARGE_UNIT_unused
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)
struct KIM_ModelCreate KIM_ModelCreate
KIM_LengthUnit const KIM_LENGTH_UNIT_A
static int compute(void *km)
KIM_Numbering const KIM_NUMBERING_zeroBased