XCEvaluatorUnrestricted Class Reference

Inheritance diagram for XCEvaluatorUnrestricted:

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
Public Member Functions inherited from XCEvaluator
	XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens)
	~XCEvaluator ()

Private Attributes
SparseMatrix *	dMat [2]

Additional Inherited Members
Protected Attributes inherited from XCEvaluator
const BasisInfoStruct &	bisOrig
const IntegralInfo &	integralInfo
const Molecule &	mol
const Dft::GridParams &	gss
std::vector< int > const &	permutationHML
int *	aoMap
BasisInfoStruct *	bisPermuted
Dft::SparsePattern *	pattern

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

References XCEvaluator::aoMap, XCEvaluator::pattern, and XCEvaluator::permutationHML.

XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted ( )

inline

Member Function Documentation

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

References if(), integrate(), Functional_::is_gga, XCEvaluator::pattern, selected_func, and sync_threads().

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