58 #define EPSILON -0.0134783698072604 94 static void calc_phi(
double* epsilon,
98 double*
cutoff,
double r,
double* phi);
104 double*
cutoff,
double r,
double* phi,
double* dphi);
110 double*
cutoff,
double r,
double* phi,
double* dphi,
118 double*
cutoff,
double r,
double* phi) {
123 ep = exp(-(*
C)*(r-*Rzero));
130 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift; }
139 double*
cutoff,
double r,
double* phi,
double* dphi) {
144 ep = exp(-(*
C)*(r-*Rzero));
152 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
153 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 ); }
163 double*
cutoff,
double r,
double* phi,
double* dphi,
169 ep = exp(-(*
C)*(r-*Rzero));
178 *phi = (*epsilon)*( -ep2 + 2.0*ep ) + *shift;
179 *dphi = 2.0*(*epsilon)*(*C)*( -ep + ep2 );
180 *d2phi = 2.0*(*epsilon)*(*C)*(*C)*(ep - 2.0*ep2); }
193 double *pR_pairs = &(R_pairs[0]);
201 double *pRij = &(Rij[0]);
202 double Rij_pairs[2][3];
203 double const * pRij_pairs = &(Rij_pairs[0][0]);
207 int *pi_pairs = &(i_pairs[0]);
210 int *pj_pairs = &(j_pairs[0]);
213 int const * neighListOfCurrentPart;
216 int comp_particleEnergy;
217 int comp_process_dEdr;
218 int comp_process_d2Edr2;
232 double* particleEnergy;
240 modelComputeArguments,
244 modelComputeArguments,
246 &comp_process_d2Edr2);
251 modelComputeArguments,
256 modelComputeArguments,
261 modelComputeArguments,
266 modelComputeArguments,
271 modelComputeArguments,
276 modelComputeArguments,
281 modelComputeArguments,
288 comp_energy = (energy != NULL);
289 comp_force = (force != NULL);
290 comp_particleEnergy = (particleEnergy != NULL);
294 cutsq = (*cutoff)*(*cutoff);
308 for (i = 0; i < *nParts; ++i) {
310 LOG_ERROR(
"Unexpected species code detected");
316 if (comp_particleEnergy) {
317 for (i = 0; i < *nParts; ++i) {
318 particleEnergy[i] = 0.0; } }
323 for (i = 0; i < *nParts; ++i) {
324 for (k = 0; k <
DIM; ++k) {
325 force[i*
DIM + k] = 0.0; } } }
331 for (i = 0; i< *nParts; ++i) {
335 modelComputeArguments,
336 0, i, &numOfPartNeigh, &neighListOfCurrentPart);
344 for (jj = 0; jj < numOfPartNeigh; ++ jj) {
345 j = neighListOfCurrentPart[jj];
349 for (k = 0; k <
DIM; ++k) {
350 Rij[k] = coords[j*
DIM + k] - coords[i*
DIM + k];
353 Rsqij += Rij[k]*Rij[k]; }
359 if (comp_process_d2Edr2) {
365 cutoff, R, &phi, &dphi, &d2phi);
369 d2Eidr = 0.5*d2phi; }
370 else if (comp_force || comp_process_dEdr) {
389 if (comp_particleEnergy) {
390 particleEnergy[i] += 0.5*phi; }
392 *energy += 0.5*phi; }
395 if (comp_process_dEdr) {
397 modelComputeArguments, dEidr, R, pRij, i, j); }
400 if (comp_process_d2Edr2) {
401 R_pairs[0] = R_pairs[1] = R;
402 Rij_pairs[0][0] = Rij_pairs[1][0] = Rij[0];
403 Rij_pairs[0][1] = Rij_pairs[1][1] = Rij[1];
404 Rij_pairs[0][2] = Rij_pairs[1][2] = Rij[2];
405 i_pairs[0] = i_pairs[1] = i;
406 j_pairs[0] = j_pairs[1] = j;
409 modelComputeArguments,
410 d2Eidr, pR_pairs, pRij_pairs, pi_pairs, pj_pairs);
415 for (k = 0; k <
DIM; ++k) {
416 force[i*
DIM + k] += dEidr*Rij[k]/R;
417 force[j*
DIM + k] -= dEidr*Rij[k]/R; } } }
519 LOG_ERROR(
"Unable to successfully initialize model");
536 (
void **) &bufferPointer);
540 modelRefresh, &(bufferPointer->influenceDistance));
544 &(bufferPointer->cutoff),
545 &(bufferPointer->paddingNeighborHint),
546 &(bufferPointer->halfListHint));
558 (
void **) &bufferPointer);
575 modelComputeArgumentsCreate,
579 modelComputeArgumentsCreate,
583 modelComputeArgumentsCreate,
591 modelComputeArgumentsCreate,
596 modelComputeArgumentsCreate,
602 LOG_ERROR(
"Unable to successfully initialize compute arguments");
static int compute_arguments_destroy(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
KIM_SupportStatus const KIM_SUPPORT_STATUS_optional
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_coordinates
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessD2EDr2Term
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy
static void calc_phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi)
void KIM_ModelDestroy_GetModelBufferPointer(KIM_ModelDestroy const *const modelDestroy, void **const ptr)
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)
struct KIM_ModelRefresh KIM_ModelRefresh
int KIM_ModelComputeArguments_GetArgumentPointerDouble(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, double **const ptr)
int KIM_ModelComputeArguments_ProcessD2EDr2Term(KIM_ModelComputeArguments const *const modelComputeArguments, double const de, double const *const r, double const *const dx, int const *const i, int const *const j)
void KIM_ModelRefresh_GetModelBufferPointer(KIM_ModelRefresh const *const modelRefresh, void **const ptr)
static void calc_phi_dphi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi)
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes
int KIM_ModelComputeArgumentsCreate_SetCallbackSupportStatus(KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate, KIM_ComputeCallbackName const computeCallbackName, KIM_SupportStatus const supportStatus)
int KIM_ModelComputeArguments_IsCallbackPresent(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeCallbackName const computeCallbackName, int *const present)
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)
struct KIM_ModelDestroy KIM_ModelDestroy
void KIM_ModelCreate_SetModelBufferPointer(KIM_ModelCreate *const modelCreate, void *const ptr)
ComputeArgumentName const particleContributing
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)
static int model_destroy(KIM_ModelDestroy *const modelDestroy)
void KIM_ModelCompute_GetModelBufferPointer(KIM_ModelCompute const *const modelCompute, void **const ptr)
int KIM_ModelCreate_SetComputeArgumentsDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
static int model_refresh(KIM_ModelRefresh *const modelRefresh)
#define LOG_ERROR(message)
int KIM_ModelCreate_SetDestroyPointer(KIM_ModelCreate *const modelCreate, KIM_LanguageName const languageName, func *const fptr)
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles
static int 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)
struct KIM_ModelComputeArguments KIM_ModelComputeArguments
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)
int KIM_ModelComputeArguments_GetNeighborList(KIM_ModelComputeArguments const *const modelComputeArguments, int const neighborListIndex, int const particleNumber, int *const numberOfNeighbors, int const **const neighborsOfParticle)
struct KIM_ModelComputeArgumentsDestroy KIM_ModelComputeArgumentsDestroy
KIM_EnergyUnit const KIM_ENERGY_UNIT_eV
void KIM_ModelRefresh_SetInfluenceDistancePointer(KIM_ModelRefresh *const modelRefresh, double *const influenceDistance)
KIM_ChargeUnit const KIM_CHARGE_UNIT_unused
ComputeArgumentName const particleSpeciesCodes
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialEnergy
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)
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessDEDrTerm
struct KIM_ModelCreate KIM_ModelCreate
void KIM_ModelRefresh_SetNeighborListPointers(KIM_ModelRefresh *const modelRefresh, int const numberOfNeighborLists, double const *const cutoffs, int const *const paddingNeighborHints, int const *const halfListHints)
int KIM_ModelComputeArguments_ProcessDEDrTerm(KIM_ModelComputeArguments const *const modelComputeArguments, double const de, double const r, double const *const dx, int const i, int const j)
KIM_LengthUnit const KIM_LENGTH_UNIT_A
static void calc_phi_d2phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi, double *d2phi)
KIM_Numbering const KIM_NUMBERING_zeroBased
int KIM_ModelComputeArguments_GetArgumentPointerInteger(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, int **const ptr)
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_particleContributing
struct KIM_ModelCompute KIM_ModelCompute