60 #define EPSILON -0.0134783698072604 90 void *
const extensionStructure);
97 static void calc_phi(
double * epsilon,
137 ep = exp(-(*C) * (r - *Rzero));
147 *phi = (*epsilon) * (-ep2 + 2.0 * ep) + *shift;
167 ep = exp(-(*C) * (r - *Rzero));
178 *phi = (*epsilon) * (-ep2 + 2.0 * ep) + *shift;
179 *dphi = 2.0 * (*epsilon) * (*C) * (-ep + ep2);
201 ep = exp(-(*C) * (r - *Rzero));
213 *phi = (*epsilon) * (-ep2 + 2.0 * ep) + *shift;
214 *dphi = 2.0 * (*epsilon) * (*C) * (-ep + ep2);
215 *d2phi = 2.0 * (*epsilon) * (*C) * (*C) * (ep - 2.0 * ep2);
222 #undef KIM_LOGGER_FUNCTION_NAME 223 #define KIM_LOGGER_FUNCTION_NAME KIM_ModelCompute_LogEntry 224 #undef KIM_LOGGER_OBJECT_NAME 225 #define KIM_LOGGER_OBJECT_NAME modelCompute 234 double * pR_pairs = &(R_pairs[0]);
242 double * pRij = &(Rij[0]);
243 double Rij_pairs[2][3];
244 double const * pRij_pairs = &(Rij_pairs[0][0]);
248 int * pi_pairs = &(i_pairs[0]);
251 int * pj_pairs = &(j_pairs[0]);
254 int const * neighListOfCurrentPart;
257 int comp_particleEnergy;
258 int comp_process_dEdr;
259 int comp_process_d2Edr2;
274 double * particleEnergy;
282 modelComputeArguments,
286 modelComputeArguments,
288 &comp_process_d2Edr2);
292 modelComputeArguments,
296 modelComputeArguments,
298 &particleSpeciesCodes)
300 modelComputeArguments,
302 &particleContributing)
304 modelComputeArguments,
308 modelComputeArguments,
312 modelComputeArguments,
316 modelComputeArguments,
325 comp_energy = (energy != NULL);
326 comp_force = (force != NULL);
327 comp_particleEnergy = (particleEnergy != NULL);
331 (
void **) &bufferPointer);
332 cutoff = &(bufferPointer->cutoff);
333 cutsq = (*cutoff) * (*cutoff);
340 calc_phi(&epsilon, &C, &Rzero, &dummy, cutoff, *cutoff, &shift);
347 for (i = 0; i < *nParts; ++i)
349 if (
SPECCODE != particleSpeciesCodes[i])
351 LOG_ERROR(
"Unexpected species code detected");
359 if (comp_particleEnergy)
361 for (i = 0; i < *nParts; ++i) { particleEnergy[i] = 0.0; }
363 if (comp_energy) { *energy = 0.0; }
367 for (i = 0; i < *nParts; ++i)
369 for (k = 0; k <
DIM; ++k) { force[i * DIM + k] = 0.0; }
377 for (i = 0; i < *nParts; ++i)
379 if (particleContributing[i])
385 &neighListOfCurrentPart);
395 for (jj = 0; jj < numOfPartNeigh; ++jj)
397 j = neighListOfCurrentPart[jj];
399 if (!(particleContributing[j] && (j < i)))
405 for (k = 0; k <
DIM; ++k)
407 Rij[k] = coords[j * DIM + k] - coords[i * DIM + k];
410 Rsqij += Rij[k] * Rij[k];
418 if (comp_process_d2Edr2)
422 &epsilon, &C, &Rzero, &shift, cutoff, R, &phi, &dphi, &d2phi);
425 if (particleContributing[j])
433 d2Eidr = 0.5 * d2phi;
436 else if (comp_force || comp_process_dEdr)
440 &epsilon, &C, &Rzero, &shift, cutoff, R, &phi, &dphi);
443 if (particleContributing[j]) { dEidr = dphi; }
452 calc_phi(&epsilon, &C, &Rzero, &shift, cutoff, R, &phi);
456 if (comp_particleEnergy)
458 particleEnergy[i] += 0.5 * phi;
459 if (particleContributing[j]) { particleEnergy[j] += 0.5 * phi; }
463 if (particleContributing[j]) { *energy += phi; }
466 *energy += 0.5 * phi;
471 if (comp_process_dEdr)
474 modelComputeArguments, dEidr, R, pRij, i, j);
477 LOG_ERROR(
"ProcessDEDrTerm callback error");
484 if (comp_process_d2Edr2)
486 R_pairs[0] = R_pairs[1] = R;
487 Rij_pairs[0][0] = Rij_pairs[1][0] = Rij[0];
488 Rij_pairs[0][1] = Rij_pairs[1][1] = Rij[1];
489 Rij_pairs[0][2] = Rij_pairs[1][2] = Rij[2];
490 i_pairs[0] = i_pairs[1] = i;
491 j_pairs[0] = j_pairs[1] = j;
494 modelComputeArguments,
502 LOG_ERROR(
"ProcessDEDrTerm callback error");
511 for (k = 0; k <
DIM; ++k)
514 += dEidr * Rij[k] / R;
516 -= dEidr * Rij[k] / R;
533 #undef KIM_LOGGER_FUNCTION_NAME 534 #define KIM_LOGGER_FUNCTION_NAME KIM_ModelExtension_LogEntry 535 #undef KIM_LOGGER_OBJECT_NAME 536 #define KIM_LOGGER_OBJECT_NAME modelExtension 538 void *
const extensionStructure)
540 char const * extensionID;
567 #undef KIM_LOGGER_FUNCTION_NAME 568 #define KIM_LOGGER_FUNCTION_NAME KIM_ModelCreate_LogEntry 569 #undef KIM_LOGGER_OBJECT_NAME 570 #define KIM_LOGGER_OBJECT_NAME modelCreate 592 (void) requestedLengthUnit;
593 (void) requestedEnergyUnit;
594 (void) requestedChargeUnit;
595 (void) requestedTemperatureUnit;
596 (void) requestedTimeUnit;
676 LOG_ERROR(
"Unable to successfully initialize model");
684 #undef KIM_LOGGER_FUNCTION_NAME 685 #define KIM_LOGGER_FUNCTION_NAME KIM_ModelDestroy_LogEntry 686 #undef KIM_LOGGER_OBJECT_NAME 687 #define KIM_LOGGER_OBJECT_NAME modelDestroy 695 (
void **) &bufferPointer);
703 #undef KIM_LOGGER_FUNCTION_NAME 704 #define KIM_LOGGER_FUNCTION_NAME KIM_ModelCompute_LogEntry 705 #undef KIM_LOGGER_OBJECT_NAME 706 #define KIM_LOGGER_OBJECT_NAME modelCompute 719 modelComputeArgumentsCreate,
724 modelComputeArgumentsCreate,
729 modelComputeArgumentsCreate,
737 modelComputeArgumentsCreate,
742 modelComputeArgumentsCreate,
748 LOG_ERROR(
"Unable to successfully initialize compute arguments");
761 (void) modelComputeArgumentsDestroy;
KIM_ModelRoutineName const KIM_MODEL_ROUTINE_NAME_Destroy
The standard Destroy routine.
int KIM_ModelComputeArgumentsCreateFunction(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate)
Prototype for MODEL_ROUTINE_NAME::ComputeArgumentsCreate routine.
#define LOG_ERROR(message)
Convenience macro for ERROR Log entries with compile-time optimization.
struct KIM_ModelCreate KIM_ModelCreate
Forward declaration.
The only standard extension defined by the KIM API.
struct KIM_ModelComputeArguments KIM_ModelComputeArguments
Forward declaration.
An Extensible Enumeration for the TimeUnit's supported by the KIM API.
An Extensible Enumeration for the LengthUnit's supported by the KIM API.
static void calc_phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi)
int KIM_ModelCreateFunction(KIM_ModelCreate *const modelCreate, KIM_LengthUnit const requestedLengthUnit, KIM_EnergyUnit const requestedEnergyUnit, KIM_ChargeUnit const requestedChargeUnit, KIM_TemperatureUnit const requestedTemperatureUnit, KIM_TimeUnit const requestedTimeUnit)
Prototype for MODEL_ROUTINE_NAME::Create routine.
struct KIM_ModelExtension KIM_ModelExtension
Forward declaration.
recursive subroutine, public destroy(model_destroy_handle, ierr)
static void calc_phi_d2phi(double *epsilon, double *C, double *Rzero, double *shift, double *cutoff, double r, double *phi, double *dphi, double *d2phi)
static int model_destroy(KIM_ModelDestroy *const modelDestroy)
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialForces
The standard partialForces argument.
KIM_ModelRoutineName const KIM_MODEL_ROUTINE_NAME_Extension
The standard Extension routine.
int KIM_ModelCreate_SetRoutinePointer(KIM_ModelCreate *const modelCreate, KIM_ModelRoutineName const modelRoutineName, KIM_LanguageName const languageName, int const required, KIM_Function *const fptr)
Set the function pointer for the ModelRoutineName of interest.
static int model_extension(KIM_ModelExtension *const modelExtension, void *const extensionStructure)
int numberOfSupportedExtensions
The number of extensions supported by the Model.
int KIM_ModelComputeArgumentsDestroyFunction(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
Prototype for MODEL_ROUTINE_NAME::ComputeArgumentsDestroy routine.
void KIM_ModelCompute_GetModelBufferPointer(KIM_ModelCompute const *const modelCompute, void **const ptr)
Get the Model's buffer pointer within the Model object.
void KIM_ModelCreate_SetInfluenceDistancePointer(KIM_ModelCreate *const modelCreate, double const *const influenceDistance)
Set the Model's influence distance data pointer.
KIM_TemperatureUnit const KIM_TEMPERATURE_UNIT_unused
Indicates that a TemperatureUnit is not used.
char supportedExtensionID[KIM_MAX_NUMBER_OF_EXTENSIONS][KIM_MAX_EXTENSION_ID_LENGTH]
The unique extension ID's of each supported extension.
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy
The standard partialParticleEnergy argument.
int KIM_ModelCreate_SetSpeciesCode(KIM_ModelCreate *const modelCreate, KIM_SpeciesName const speciesName, int const code)
Set integer code for supported SpeciesName.
KIM_LengthUnit const KIM_LENGTH_UNIT_A
The standard angstrom unit of length.
int KIM_ModelComputeArgumentsCreate_SetCallbackSupportStatus(KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate, KIM_ComputeCallbackName const computeCallbackName, KIM_SupportStatus const supportStatus)
Set the SupportStatus of a ComputeCallbackName.
int KIM_ModelComputeFunction(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments)
Prototype for MODEL_ROUTINE_NAME::Compute routine.
int KIM_ModelComputeArguments_IsCallbackPresent(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeCallbackName const computeCallbackName, int *const present)
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of inte...
KIM_ChargeUnit const KIM_CHARGE_UNIT_unused
Indicates that a ChargeUnit is not used.
void KIM_ModelExtension_GetExtensionID(KIM_ModelExtension const *const modelExtension, char const **const extensionID)
Get the extension identification string.
void() KIM_Function(void)
Generic function type.
KIM_ModelRoutineName const KIM_MODEL_ROUTINE_NAME_ComputeArgumentsCreate
The standard ComputeArgumentsCreate routine.
int KIM_ModelComputeArguments_GetNeighborList(KIM_ModelComputeArguments const *const modelComputeArguments, int const neighborListIndex, int const particleNumber, int *const numberOfNeighbors, int const **const neighborsOfParticle)
Get the neighbor list for a particle of interest corresponding to a particular neighbor list cutoff d...
static int compute_arguments_create(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate)
struct KIM_ModelCompute KIM_ModelCompute
Forward declaration.
struct KIM_ModelComputeArgumentsDestroy KIM_ModelComputeArgumentsDestroy
Forward declaration.
KIM_LanguageName const KIM_LANGUAGE_NAME_c
The standard c language.
KIM_SupportStatus const KIM_SUPPORT_STATUS_optional
The standard optional status.
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessD2EDr2Term
The standard ProcessD2EDr2Term callback.
int KIM_ModelDestroyFunction(KIM_ModelDestroy *const modelDestroy)
Prototype for MODEL_ROUTINE_NAME::Destroy routine.
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_partialEnergy
The standard partialEnergy argument.
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)
Set the Model's base unit values.
int KIM_ModelComputeArgumentsCreate_SetArgumentSupportStatus(KIM_ModelComputeArgumentsCreate *const modelComputeArgumentsCreate, KIM_ComputeArgumentName const computeArgumentName, KIM_SupportStatus const supportStatus)
Set the SupportStatus of a ComputeArgumentName.
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_particleContributing
The standard particleContributing argument.
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_coordinates
The standard coordinates argument.
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)
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine.
An Extensible Enumeration for the EnergyUnit's supported by the KIM API.
struct KIM_ModelDestroy KIM_ModelDestroy
Forward declaration.
KIM_Numbering const KIM_NUMBERING_zeroBased
The standard zeroBased numbering.
ComputeArgumentName const particleSpeciesCodes
The standard particleSpeciesCodes argument.
void KIM_ModelCreate_SetNeighborListPointers(KIM_ModelCreate *const modelCreate, int const numberOfNeighborLists, double const *const cutoffs, int const *const modelWillNotRequestNeighborsOfNoncontributingParticles)
Set the Model's neighbor list data pointers.
int KIM_ModelComputeArguments_GetArgumentPointerDouble(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, double **const ptr)
Get the data pointer for a ComputeArgumentName.
#define KIM_SUPPORTED_EXTENSIONS_ID
int supportedExtensionRequired[KIM_MAX_NUMBER_OF_EXTENSIONS]
ChargeUnit const C
The standard Coulomb unit of charge.
struct KIM_ModelComputeArgumentsCreate KIM_ModelComputeArgumentsCreate
Forward declaration.
int modelWillNotRequestNeighborsOfNoncontributingParticles
static int compute_arguments_destroy(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArgumentsDestroy *const modelComputeArgumentsDestroy)
void KIM_ModelCreate_SetModelBufferPointer(KIM_ModelCreate *const modelCreate, void *const ptr)
Set the Model's buffer pointer within the Model object.
void KIM_ModelDestroy_GetModelBufferPointer(KIM_ModelDestroy const *const modelDestroy, void **const ptr)
Get the Model's buffer pointer within the Model object.
An Extensible Enumeration for the TemperatureUnit's supported by the KIM API.
static int model_compute(KIM_ModelCompute const *const modelCompute, KIM_ModelComputeArguments const *const modelComputeArguments)
int KIM_ModelCreate_SetModelNumbering(KIM_ModelCreate *const modelCreate, KIM_Numbering const numbering)
Set the Model's particle Numbering.
int KIM_ModelExtensionFunction(KIM_ModelExtension *const modelExtension, void *const extensionStructure)
Prototype for MODEL_ROUTINE_NAME::Extension routine.
LogVerbosity const error
The standard error verbosity.
#define LOG_INFORMATION(message)
Convenience macro for INFORMATION Log entries with compile-time optimization.
KIM_ComputeCallbackName const KIM_COMPUTE_CALLBACK_NAME_ProcessDEDrTerm
The standard ProcessDEDrTerm callback.
KIM_EnergyUnit const KIM_ENERGY_UNIT_eV
The standard electronvolt unit of energy.
An Extensible Enumeration for the ChargeUnit's supported by the KIM API.
KIM_SpeciesName const KIM_SPECIES_NAME_Ar
The standard Argon species.
KIM_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes
The standard particleSpeciesCodes argument.
ComputeArgumentName const particleContributing
The standard particleContributing argument.
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)
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine.
int KIM_ModelComputeArguments_GetArgumentPointerInteger(KIM_ModelComputeArguments const *const modelComputeArguments, KIM_ComputeArgumentName const computeArgumentName, int **const ptr)
Get the data pointer for a ComputeArgumentName.
KIM_TimeUnit const KIM_TIME_UNIT_unused
Indicates that a TimeUnit is not used.
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_ComputeArgumentName const KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles
The standard numberOfParticles argument.
KIM_ModelRoutineName const KIM_MODEL_ROUTINE_NAME_ComputeArgumentsDestroy
The standard ComputeArgumentsDestroy routine.
KIM_ModelRoutineName const KIM_MODEL_ROUTINE_NAME_Compute
The standard Compute routine.