int setup_neighborlist_KIM_access(void* pkim, NeighObjectType* NeighObject)
{
/* local variables */
int status;
/* register for neighObject */
KIM_API_setm_data(pkim, &status, 1*4, "neighObject", 1, NeighObject, 1);
if (KIM_STATUS_OK > status) {
KIM_API_report_error(__LINE__, __FILE__,"KIM_API_setm_data",status);
return(status);
}
/* register for get_neigh */
status = KIM_API_set_method(pkim, "get_neigh", 1, (func_ptr) &get_neigh);
if (KIM_STATUS_OK > status) {
KIM_API_report_error(__LINE__, __FILE__,"KIM_API_set_method",status);
return(status);
}
return KIM_STATUS_OK;
}
/* Initialization function */
int MODEL_NAME_LC_STR_init_(void *km)
{
/* Local variables */
intptr_t* pkim = *((intptr_t**) km);
double* model_cutoff;
double* model_cutnorm;
double* model_epsilon;
double* model_sigma;
double* model_Pcutoff;
double* model_A;
double* model_B;
double* model_C;
double* model_sigmasq;
double* model_cutsq;
int ier;
/* store function pointers in KIM object */
KIM_API_setm_data(pkim, &ier, 3*4,
"compute", 1, &compute, 1,
"reinit", 1, &reinit, 1,
"destroy", 1, &destroy, 1);
/* store model cutoff in KIM object */
model_cutoff = (double*) KIM_API_get_data(pkim, "cutoff", &ier);
if (KIM_STATUS_OK > ier)
{
KIM_API_report_error(__LINE__, __FILE__, "KIM_API_get_data", ier);
return ier;
}
*model_cutoff = CUTOFF_VALUE_STR
/* allocate memory */
model_sigma = (double*) malloc(1*sizeof(double));
if (NULL == model_sigma)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_epsilon = (double*) malloc(1*sizeof(double));
if (NULL == model_epsilon)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_Pcutoff = (double*) malloc(1*sizeof(double));
if (NULL == model_Pcutoff)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_cutnorm = (double*) malloc(1*sizeof(double));
if (NULL == model_cutnorm)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_A = (double*) malloc(1*sizeof(double));
if (NULL == model_A)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_B = (double*) malloc(1*sizeof(double));
if (NULL == model_B)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_C = (double*) malloc(1*sizeof(double));
if (NULL == model_C)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_sigmasq = (double*) malloc(1*sizeof(double));
if (NULL == model_sigmasq)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
model_cutsq = (double*) malloc(1*sizeof(double));
if (NULL == model_cutsq)
{
ier = KIM_STATUS_FAIL;
KIM_API_report_error(__LINE__, __FILE__, "malloc", ier);
return ier;
}
/* store parameters in KIM object */
KIM_API_setm_data(pkim, &ier, 9*4,
"PARAM_FREE_sigma", 1, model_sigma, 1,
"PARAM_FREE_epsilon", 1, model_epsilon, 1,
"PARAM_FREE_cutoff", 1, model_Pcutoff, 1,
"PARAM_FIXED_cutnorm", 1, model_cutnorm, 1,
"PARAM_FIXED_A", 1, model_A, 1,
"PARAM_FIXED_B", 1, model_B, 1,
"PARAM_FIXED_C", 1, model_C, 1,
"PARAM_FIXED_sigmasq", 1, model_sigmasq, 1,
"PARAM_FIXED_cutsq", 1, model_cutsq, 1);
if (KIM_STATUS_OK > ier)
{
KIM_API_report_error(__LINE__, __FILE__, "KIM_API_setm_data", ier);
return ier;
}
/* set value of sigma */
*model_sigma = SIGMA_VALUE_STR
/* set value of epsilon */
*model_epsilon = EPSILON_VALUE_STR
/* set value of parameter cutoff */
*model_Pcutoff = *model_cutoff;
/* set value of parameter cutnorm */
*model_cutnorm = (*model_cutoff)/(*model_sigma);
/* set value of parameter A */
*model_A = 12.0*(*model_epsilon)*(-26.0 + 7.0*pow(*model_cutnorm,6))/
(pow(*model_cutnorm,14)*(*model_sigma)*(*model_sigma));
/* set value of parameter B */
*model_B = 96.0*(*model_epsilon)*(7.0 - 2.0*pow(*model_cutnorm,6))/
(pow(*model_cutnorm,13)*(*model_sigma));
/* set value of parameter C */
*model_C = 28.0*(*model_epsilon)*(-13.0 + 4.0*pow(*model_cutnorm,6))/
pow(*model_cutnorm,12);
/* set value of parameter sigmasq */
*model_sigmasq = (*model_sigma)*(*model_sigma);
/* set value of parameter cutsq */
*model_cutsq = (*model_cutoff)*(*model_cutoff);
ier = KIM_STATUS_OK;
return ier;
}
