double GuptaPotentialEnergy::EnergyValue(Clusters& cluster)
{
int N = cluster.GetAtomsNumber();
_atomEnergy.resize(N);
double *dis = cluster.GetDistancePointer();
double E = 0;
vector<double> VEN(N,0);
vector<double> PEN(N,0);
Alloy alloy = cluster.GetAlloy();
for (int i = 0; i < N - 1; i ++)
{
for (int j = i + 1; j < N; j ++)
{
double r = dis[ i * N + j ];
int note1 = cluster.GetAtomAtIndex(i).GetNote();
int note2 = cluster.GetAtomAtIndex(j).GetNote();
Gupta_AtomParamter parameter = (Gupta_AtomParamter&)ReturnAtomParameter(alloy[note1],alloy[note2]);
double FMJN = r / parameter.r0 - 1;
double FMJV = parameter.A * exp( -parameter.P * FMJN );
double FMJP = parameter.Xi * parameter.Xi * exp( -2 * parameter.q *FMJN );
VEN[i] += FMJV;
VEN[j] += FMJV;
PEN[i] += FMJP;
PEN[j] += FMJP;
}
}
for (int i = 0; i < N; i++)
{
_atomEnergy[i] = VEN[i] - sqrt(PEN[i]);
E += _atomEnergy[i];
}
cluster.SetEnergyVectorOfAtoms(_atomEnergy);
cluster.SetEnergy(E);
return E;
}
