excgrid::XcKernelValue Struct Reference

#include <kernel.hpp>

Public Attributes
double	exc = 0.0
	Energy density e(r).
double	vrhoA = 0.0
	de/d rhoA.
double	vrhoB = 0.0
	de/d rhoB.
double	vsigmaAa = 0.0
	de/d sigmaAa.
double	vsigmaAb = 0.0
	de/d sigmaAb.
double	vsigmaBb = 0.0
	de/d sigmaBb.
double	vtauA = 0.0
	de/d tauA (reserved - zero from LDA/GGA).
double	vtauB = 0.0
	de/d tauB (reserved - zero from LDA/GGA).

Detailed Description

One per-point XC kernel evaluation: the energy density and its first derivatives. A plain aggregate (the public fields are the API) holding value and derivatives together, so functionals compose via + and scalar *. The tau slots are reserved for the meta-GGA extension: present in every result, zero from every shipped LDA/GGA kernel, so the extension is additive.

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

• include/excgrid/kernel.hpp