xc_matrix_sparse.h File Reference

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

Go to the source code of this file.

Macros
#define	BEGIN_NAMESPACE(x)   namespace x {
#define	END_NAMESPACE(x)    } /* x */

Typedefs
typedef ergo_real	real

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)

Macro Definition Documentation

#define BEGIN_NAMESPACE

(

x

)

namespace x {

#define END_NAMESPACE

(

x

)

} /* x */

Typedef Documentation

typedef ergo_real real

Function Documentation

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
	)

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
	)

Referenced by get_2e_matrices_and_energy_simple_sparse_unrestricted().

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::xcEvaluator, XcData::xcm, and xcWorker().

Referenced by calculation_shared(), Vxc_worker::ComputeMatrix(), and get_2e_matrix_and_energy_simple_sparse().

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().