xc_matrix_sparse.h File Reference

The sparse XC matrix evaluator. More...

#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "realtype.h"

Go to the source code of this file.

Macros
#define	BEGIN_NAMESPACE(x)
#define	END_NAMESPACE(x)

Functions
real	getXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nelectrons, const symmMatrix &dmat, symmMatrix &ksm, real *edfty, std::vector< int > const &permutationHML)
real	getXC_mt (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
real	getUXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
real	getUXC_mt (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)

Detailed Description

The sparse XC matrix evaluator.

Author

: Pawel Salek responsible

Macro Definition Documentation

BEGIN_NAMESPACE

#define BEGIN_NAMESPACE

(

x

)

Value:

namespace x {

END_NAMESPACE

#define END_NAMESPACE

(

x

)

Value:

} /* x */

Function Documentation

getUXC_mt()

real getUXC_mt	(	const BasisInfoStruct &	bis,
		const IntegralInfo &	integralInfo,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nElectrons,
		const symmMatrix &	densA,
		const symmMatrix &	densB,
		symmMatrix &	xcA,
		symmMatrix &	xcB,
		real *	xcEnergy,
		std::vector< int > const &	permutationHML )

getUXC_seq()

real getUXC_seq	(	const BasisInfoStruct &	bis,
		const IntegralInfo &	integralInfo,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nElectrons,
		const symmMatrix &	densA,
		const symmMatrix &	densB,
		symmMatrix &	xcA,
		symmMatrix &	xcB,
		real *	xcEnergy,
		std::vector< int > const &	permutationHML )

getXC_mt()

real getXC_mt	(	const BasisInfoStruct &	bis,
		const IntegralInfo &	integralInfo,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nElectrons,
		const symmMatrix &	dens,
		symmMatrix &	xcm,
		real *	xcEnergy,
		std::vector< int > const &	permutationHML )

References dft_get_num_threads(), do_output(), XCEvaluatorRestricted::getXC(), LOG_AREA_DFT, LOG_CAT_ERROR, LOG_CAT_INFO, XcData::nElectrons, XcData::nThreads, Util::TimeMeter::print(), XcData::xcEnergy, XcData::xcEvaluator, XcData::xcm, and xcWorker().

getXC_seq()

real getXC_seq	(	const BasisInfoStruct &	bis,
		const IntegralInfo &	integralInfo,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nelectrons,
		const symmMatrix &	dmat,
		symmMatrix &	ksm,
		real *	edfty,
		std::vector< int > const &	permutationHML )

References XCEvaluatorRestricted::getXC(), XcData::nElectrons, XcData::xcEnergy, and XcData::xcm.