XCEvaluatorRestricted Class Reference

Inheritance diagram for XCEvaluatorRestricted:

List of all members.

Public Member Functions
	XCEvaluatorRestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &density)
	~XCEvaluatorRestricted ()
real	getXC (int nElectrons, symmMatrix &xcm, real *xcEnergy, int nThreads) const
	Computes Fock matrix xcm corresponding to given density matrix dmat.
Private Attributes
SparseMatrix *	densityMatrix

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Constructor & Destructor Documentation

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

XCEvaluatorRestricted::~XCEvaluatorRestricted

(

)

[inline]

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Member Function Documentation

real XCEvaluatorRestricted::getXC	(	int	nElectrons,
		symmMatrix &	xcm,
		real *	xcEnergy,
		int	nThreads
	)			const

Computes Fock matrix xcm corresponding to given density matrix dmat.

fast version - uses memory bandwidth-efficient algorithm.

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Member Data Documentation

SparseMatrix* XCEvaluatorRestricted::densityMatrix [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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