excgrid::Block Struct Reference

#include <grid.hpp>

Public Attributes
std::size_t	pointCount = 0
	Points in the block.
std::vector< std::array< double, 3 > >	points
	pointCount positions, Bohr.
std::vector< double >	weights
	pointCount quadrature weights.
std::vector< std::size_t >	atomIndex
	pointCount owning atoms.

Detailed Description

One spatial block of the molecular grid: the parallel and cache unit every consumer walks. Points are Bohr coordinates; weights include the radial and angular quadrature weights, the r^2 volume element, and the normalized Becke partition weight.

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

• include/excgrid/grid.hpp