XCEvaluatorUnrestricted Class Reference

Inheritance diagram for XCEvaluatorUnrestricted:

List of all members.

Public Member Functions
	XCEvaluatorUnrestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &densA, const symmMatrix &densB)
	~XCEvaluatorUnrestricted ()
real	getXC (int nElectrons, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, int nThreads) const
Private Attributes
SparseMatrix *	dMat [2]

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Constructor & Destructor Documentation

XCEvaluatorUnrestricted::XCEvaluatorUnrestricted	(	const BasisInfoStruct &	bisOrig_,
		const IntegralInfo &	integralInfo_,
		const Molecule &	mol_,
		const Dft::GridParams &	gss_,
		std::vector< int > const &	permutationHML_,
		const symmMatrix &	densA,
		const symmMatrix &	densB
	)			[inline]

XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted

(

)

[inline]

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Member Function Documentation

real XCEvaluatorUnrestricted::getXC	(	int	nElectrons,
		symmMatrix &	xcA,
		symmMatrix &	xcB,
		real *	xcEnergy,
		int	nThreads
	)			const

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Member Data Documentation

SparseMatrix* XCEvaluatorUnrestricted::dMat[2] [private]

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

• source/dft/xc_matrix_sparse.cc

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