SCFvariable Struct Reference

Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient. More...

#include <SCF.h>

Public Attributes
ScalarFieldArray	n
	electron density (or potential)
ScalarFieldArray	tau
	KE density (or potential) [mGGA only].
std::vector< matrix >	rhoAtom
	atomic density matrices (or corresponding potential) [DFT+U only]

Detailed Description

Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient.

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

• electronic/SCF.h