XCEvaluator Class Reference

Inheritance diagram for XCEvaluator:

List of all members.

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

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Constructor & Destructor Documentation

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

References bisOrig, BasisInfoStruct::noOfShells, setupShellMap(), aoMap, bisPermuted, BasisInfoStruct::permuteShells(), integralInfo, mol, pattern, dft_hicu_grid_init_mutex, grid_is_ready(), gss, Dft::GridParams::gridType, Dft::GridParams::TYPE_HICU, grid_generate_sparse_pattern(), Dft::GridParams::hicuParams, permutationHML, do_output(), LOG_CAT_INFO, LOG_AREA_DFT, createGridMatrix(), grid_open_full(), and grid_close().

XCEvaluator::~XCEvaluator

(

)

References bisPermuted, pattern, and aoMap.

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Member Data Documentation

int* XCEvaluator::aoMap [protected]

Referenced by XCEvaluator(), ~XCEvaluator(), XCEvaluatorRestricted::XCEvaluatorRestricted(), XCEvaluatorRestricted::getXC(), and XCEvaluatorUnrestricted::XCEvaluatorUnrestricted().

const BasisInfoStruct& XCEvaluator::bisOrig [protected]

Referenced by XCEvaluator().

BasisInfoStruct* XCEvaluator::bisPermuted [protected]

Referenced by XCEvaluator(), ~XCEvaluator(), and XCEvaluatorRestricted::getXC().

const Dft::GridParams& XCEvaluator::gss [protected]

Referenced by XCEvaluator(), and XCEvaluatorRestricted::getXC().

const IntegralInfo& XCEvaluator::integralInfo [protected]

Referenced by XCEvaluator().

const Molecule& XCEvaluator::mol [protected]

Referenced by XCEvaluator(), and XCEvaluatorRestricted::getXC().

Dft::SparsePattern* XCEvaluator::pattern [protected]

Referenced by XCEvaluator(), ~XCEvaluator(), XCEvaluatorRestricted::XCEvaluatorRestricted(), XCEvaluatorRestricted::getXC(), XCEvaluatorUnrestricted::XCEvaluatorUnrestricted(), and XCEvaluatorUnrestricted::getXC().

std::vector<int> const& XCEvaluator::permutationHML [protected]

Referenced by XCEvaluator(), XCEvaluatorRestricted::XCEvaluatorRestricted(), XCEvaluatorRestricted::getXC(), and XCEvaluatorUnrestricted::XCEvaluatorUnrestricted().

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

• source/dft/xc_matrix_sparse.cc