excgrid::D3Result Struct Reference

#include <dispersion.hpp>

Public Attributes
double	energy = 0.0
	The dispersion energy (Hartree).
std::vector< std::array< double, 3 > >	gradient
	One 3-vector per atom (Hartree/Bohr).

Detailed Description

The D3 energy and its analytic coordinate gradient.

Parameters

geometry	The molecule.
parameters	The functional's parameter set.

Returns

The energy (Hartree) and the gradient (one 3-vector per atom, Hartree/Bohr), or kUnsupported for an out-of-table element. The energy plus the analytic coordinate gradient, together.

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

• include/excgrid/dispersion.hpp