excgrid::BlockGrid Class Reference

#include <grid.hpp>

Public Member Functions
std::size_t	BlockCount () const noexcept
std::span< const Block >	Blocks () const noexcept
std::size_t	TotalPointCount () const noexcept

Static Public Member Functions
static Result< BlockGrid >	Create (const Geometry &geometry, const GridParams &params={})

Detailed Description

The molecular integration grid: per-atom radial x angular product grids combined into one point set, each point weighted by its Becke partition weight, trimmed (near-zero weights dropped) and re-batched into spatially compact blocks (~GridParams::blockTarget points each).

The integral of a function f over R^3 is approximated by sum over blocks, points: weight_i f(point_i).

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

• include/excgrid/grid.hpp