excgrid::GridParams Struct Reference

#include <grid.hpp>

Public Attributes
std::size_t	radialPoints = 75
	Radial points per atom.
std::size_t	angularPoints = 302
	A Lebedev size (AngularGrid::kAvailableSizes).
double	alpha = 0.5
	Radial mapping scale, Bohr.
std::size_t	radialExponent = 2
	The MHL mapping exponent m.
double	trimWeight = 1e-15
	Points with |weight| below this are dropped.
std::size_t	blockTarget = 1024
	Spatial re-batching target (points per block).

Detailed Description

The molecular grid build parameters.

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

• include/excgrid/grid.hpp