xc_matrix_sparse.cc File Reference

The sparse XC matrix evaluator. More...

#include <pthread.h>
#include "aos.h"
#include "integrator.h"
#include "sparse_matrix.h"
#include "xc_matrix_sparse.h"
#include "dft_common.h"
#include "grid_reader.h"
#include "output.h"
#include "utilities.h"
#include "xc_evaluators.h"
#include "grid_hicu.h"

Classes
class	XCEvaluator
class	XCEvaluatorRestricted
struct	XcData
class	XCEvaluatorUnrestricted

Macros
#define	WITH_PTHREAD   1
#define	restrict

Functions
static void *	xcWorker (void *data)
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	getXC_seq (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)

Variables
static pthread_mutex_t	dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER
static pthread_mutex_t	dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER

Detailed Description

The sparse XC matrix evaluator.

Author

: Pawel Salek responsible

(c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se. 2002.04.05

This module evaluates DFT contribution KS matrix.

Macro Definition Documentation

restrict

#define restrict

Referenced by XCEvaluatorRestricted::getXC().

WITH_PTHREAD

#define WITH_PTHREAD   1

Function Documentation

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 &	dens,
		symmMatrix &	xcm,
		real *	xcEnergy,
		std::vector< int > const &	permutationHML )

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

xcWorker()

void * xcWorker ( void * data )

static

References do_output(), XcData::el, XCEvaluatorRestricted::getXC(), LOG_AREA_DFT, LOG_CAT_ERROR, XcData::nElectrons, XcData::nThreads, XcData::xcEnergy, XcData::xcEvaluator, and XcData::xcm.

Referenced by getXC_mt().

Variable Documentation

dft_hicu_grid_init_mutex

pthread_mutex_t dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER

static

Referenced by XCEvaluator::XCEvaluator().

dft_prop_mutex

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER

static

Referenced by XCEvaluatorRestricted::getXC().