/**
* Calculate the nuclear-nuclear potential energy of a problem
* @param problem the problem to be solved
*/
double MxElem::NuclPotEn(input & problem){
double energy = 0;
int Ncores = problem.gNcores();
for (int i=0; i<Ncores; i++){
R Ri(*(problem.gvector(i)));
int Zi = problem.gcore(i);
for (int j=i+1; j<Ncores; j++){
energy += Zi * problem.gcore(j) / sqrt(Ri.DistanceSquared(*(problem.gvector(j))));
}
}
return energy;
}
/**
* Copy constructor for the input class
* @param lisa the input to be copied
*/
input::input(input & lisa){
initelements();
Charge = lisa.gCharge();
RotationSymm = lisa.gRotationSymm();
basisset = lisa.gbasisset();
Ncores = lisa.gNcores();
cores = new int[Ncores];
vectors = new R*[Ncores];
GaussInfo = new Gauss*[Ncores];
for (int cnt=0; cnt<Ncores; cnt++){
cores[cnt] = lisa.gcore(cnt);
vectors[cnt] = new R(*(lisa.gvector(cnt)));
GaussInfo[cnt] = new Gauss(*(lisa.gGaussInfo(cnt)));
}
}
