58 #define EPSILON -0.0134783698072604 65 double influenceDistance;
88 static void calc_phi(
double* epsilon,
92 double* cutoff,
double r,
double* phi);
98 double* cutoff,
double r,
double* phi,
double* dphi);
104 double* cutoff,
double r,
double* phi,
double* dphi,
112 double* cutoff,
double r,
double* phi) {
117 ep = exp(-(*
C)*(r-*Rzero));
124 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift; }
133 double* cutoff,
double r,
double* phi,
double* dphi) {
138 ep = exp(-(*
C)*(r-*Rzero));
146 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
147 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 ); }
157 double* cutoff,
double r,
double* phi,
double* dphi,
163 ep = exp(-(*
C)*(r-*Rzero));
172 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
173 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 );
174 *d2phi = 2.0*(*epsilon)*(*C)*(*C)*(ep - 2.0*ep2); }
455 bufferPointer->influenceDistance =
CUTOFF;
456 bufferPointer->cutoff =
CUTOFF;
461 &(bufferPointer->influenceDistance));
465 &(bufferPointer->cutoff));
470 LOG_ERROR(
"Unable to successfully initialize model");
491 modelComputeArgumentsCreate,
495 modelComputeArgumentsCreate,
499 modelComputeArgumentsCreate,
507 modelComputeArgumentsCreate,
512 modelComputeArgumentsCreate,
518 LOG_ERROR(
"Unable to successfully initialize compute arguments");
524 modelComputeArgumentsCreate));
KIM_SupportStatus const KIM_SUPPORT_STATUS_optional
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessD2EDr2Term
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy
KIM_LanguageName const KIM_LANGUAGE_NAME_c
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialForces
int KIM_ModelCreate_SetComputePointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
int KIM_ModelComputeArgumentsCreate_SetCallbackSupportStatus(KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate, KIM_ComputeCallbackName const computeCallbackName, KIM_SupportStatus const supportStatus)
static void calc_phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi)
KIM_TemperatureUnit const KIM_TEMPERATURE_UNIT_unused
static void calc_phi_d2phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi, double *d2phi)
KIM_SpeciesName const KIM_SPECIES_NAME_Ar
static int compute_arguments_create(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate)
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_ModelComputeArgumentsCreate_SetArgumentSupportStatus(KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate, KIM_ComputeArgumentName const computeArgumentName, KIM_SupportStatus const supportStatus)
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)
static int compute(void *km)
struct KIM_ModelComputeArgumentsCreate KIM_ModelComputeArgumentsCreate
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)
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)
static void calc_phi_dphi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi)
struct KIM_ModelComputeArgumentsDestroy KIM_ModelComputeArgumentsDestroy
KIM_EnergyUnit const KIM_ENERGY_UNIT_eV
KIM_ChargeUnit const KIM_CHARGE_UNIT_unused
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialEnergy
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)
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessDEDrTerm
struct KIM_ModelCreate KIM_ModelCreate
char const *const KIM_ModelComputeArgumentsCreate_String(KIM_ModelComputeArgumentsCreate const *const modelComputeArgumentsCreate)
static int compute_arguments_destroy(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
KIM_LengthUnit const KIM_LENGTH_UNIT_A
KIM_Numbering const KIM_NUMBERING_zeroBased
struct KIM_ModelCompute KIM_ModelCompute