PointCareMap/main.cpp
double DOS_V(std::vector<double> coeff, std::vector<double> r)
{
	double ep = 0.;
	for (int i = 0; i < 5; ++i)
	{
		ep += coeff[i] * ut.powerd(r[0], i);
	}
	ep += coeff[5] * ut.powerd(r[1] - coeff[6], 2);
	ep += coeff[7] / ut.powerd(r[1] - r[0], 12);

	return ep;
}
/* Potential and Gradient of the system */
Potential and Gradient of the system
Potential and Gradient of the system
double DOS_V(std::vector<double> coeff, std::vector<double> r)
{
	double ep = 0.;
	for (int i = 0; i < 5; ++i)
	{
		ep += coeff[i] * ut.powerd(r[0], i);
	}
	ep += coeff[5] * ut.powerd(r[1] - coeff[6], 2);
	ep += coeff[7] / ut.powerd(r[1] - r[0], 12);
	return ep;
}
double DOS_V ( std :: vector < double > coeff , std :: vector < double > r ) { double ep = 0. ; for ( int i = 0 ; i < 5 ; ++ i ) { ep += coeff [ i ] * ut . powerd ( r [ 0 ] , i ) ; } ep += coeff [ 5 ] * ut . powerd ( r [ 1 ] - coeff [ 6 ] , 2 ) ; ep += coeff [ 7 ] / ut . powerd ( r [ 1 ] - r [ 0 ] , 12 ) ; return ep ; }
Potential and Gradient of the system
Potential and Gradient of the system