Parametric__potentials_8hpp_source.html

#pragma once

#include <vector>


namespace Parametric {


enum class Type { Green, Tietz };


double green(int Z, double r, double H, double d);

double tietz(int Z, double r, double g, double t);


int defaultGreenCore(int z, double &H, double &d);

int defaultGreen(int z, double &H, double &d);

int defaultTietz(int z, double &g, double &t);


std::vector<double> GreenPotential(int z, const std::vector<double> &r_array,

                                   double H = 0, double d = 0);

std::vector<double> TietzPotential(int z, const std::vector<double> &r_array,

                                   double g = 0, double t = 0);

} // namespace Parametric

Parametric
Set of two-parameter parametric electron potentials.
Definition Parametric_potentials.cpp:6

Parametric::defaultGreen
int defaultGreen(int z, double &H, double &d)
Returns "default" parameters H and d, given Z; tuned for valence to Exp.
Definition Parametric_potentials.cpp:77

Parametric::defaultGreenCore
int defaultGreenCore(int z, double &H, double &d)
Returns "default" parameters H and d, given Z; tuned for core to match HF.
Definition Parametric_potentials.cpp:32

Parametric::defaultTietz
int defaultTietz(int z, double &g, double &t)
Returns "default" parameters g and t, given Z; tuned for valence to Exp.
Definition Parametric_potentials.cpp:138