58 #define EPSILON -0.0134783698072604 84 static void calc_phi(
double* epsilon,
88 double*
cutoff,
double r,
double* phi);
94 double*
cutoff,
double r,
double* phi,
double* dphi);
100 double*
cutoff,
double r,
double* phi,
double* dphi,
108 double*
cutoff,
double r,
double* phi) {
113 ep = exp(-(*
C)*(r-*Rzero));
120 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift; }
129 double*
cutoff,
double r,
double* phi,
double* dphi) {
134 ep = exp(-(*
C)*(r-*Rzero));
142 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
143 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 ); }
153 double*
cutoff,
double r,
double* phi,
double* dphi,
159 ep = exp(-(*
C)*(r-*Rzero));
168 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
169 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 );
170 *d2phi = 2.0*(*epsilon)*(*C)*(*C)*(ep - 2.0*ep2); }
472 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
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
void KIM_ModelCreate_SetNeighborListPointers(KIM_ModelCreate *const modelCreate, int const numberOfNeighborLists, double const *const cutoffs, int const *const paddingNeighborHints, int const *const halfListHints)
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