patom.cpp

An object-oriented C++ implementation of Davidson method for finding a few selected extreme eigenpai

#include "../davidson/pAtom.h"
#include <math.h>

PotentialAtom::PotentialAtom(const ftyp &a, const ftyp &V0):
			 PotentialBase()
{
	typV=2;
	PotentialAtom::a=a;
    PotentialAtom::V0=V0;
}

ftyp PotentialAtom::VCoulomb(const ftyp &x) const
{
    if (fabs(x)<0.000000001) return -V0*1000000000;
    return -V0/fabs(x);
}

ftyp PotentialAtom::VCoulomb(const ftyp &x, const ftyp &y) const
{
    ftyp r2 = x*x+y*y;
    if (r2<0.0000000001) return -V0*100000;
    return -V0/sqrt(r2);
}

ftyp PotentialAtom::VCoulomb(const ftyp &x, const ftyp &y, const ftyp &z) const
{
    ftyp r2 = x*x+y*y+z*z;
    if (r2<0.0000000001) return -V0*100000;
    return -V0/sqrt(r2);
}

ftyp PotentialAtom::operator()(const ftyp &x) const
{
    if (a) return -V0/sqrt(a*a+x*x);
    return VCoulomb(x);
}

ftyp PotentialAtom::operator()(const ftyp &x, const ftyp &y) const
{
    if (a) return -V0/sqrt(a*a+x*x+y*y);
    return VCoulomb(x,y);
}

ftyp PotentialAtom::operator()(const ftyp &x, const ftyp &y, const ftyp &z) const
{
    if (a) return -V0/sqrt(a*a+x*x+y*y+z*z);
    return VCoulomb(x,y,z);
}

void PotentialAtom::SetAV0(const ftyp &a, const ftyp &V0)
{
    PotentialAtom::a  = a;
    PotentialAtom::V0 = V0;
}

ftyp PotentialAtom::GetV0() const
{
	return V0;
}

ftyp PotentialAtom::GetA() const
{
	return a;
}