excgrid::RadialGrid Class Reference

#include <grid.hpp>

Public Member Functions
std::size_t	Size () const noexcept
std::span< const double >	Points () const noexcept
std::span< const double >	Weights () const noexcept

Static Public Member Functions
static Result< RadialGrid >	Create (std::size_t pointCount, double alpha, std::size_t exponent=2)

Detailed Description

A radial quadrature for the atomic radial coordinate, using the Murray-Handy-Laming substitution (Mol. Phys. 78 (1993) 997) with Euler-Maclaurin trapezoidal points: r(q) = alpha * (q / (1 - q))^m mapping q in [0, 1) onto r in [0, inf). Points sit at q_i = i / N with N = pointCount + 1, so the outermost finite point is r_max = alpha * pointCount^m. Weights carry the substitution Jacobian dr/dq * (1/N) but NOT the r^2 of the volume element - the atomic product grid folds r^2 in when it combines radial and angular quadratures.

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The documentation for this class was generated from the following file:

• include/excgrid/grid.hpp