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.hpp"
#include "grid_hicu.h"

Classes
class	XCEvaluator
class	XCEvaluatorRestricted
struct	XcData
class	XCEvaluatorUnrestricted
Defines
#define	_XOPEN_SOURCE   500
#define	_XOPEN_SOURCE_EXTENDED   1
#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

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Detailed Description

The sparse XC matrix evaluator.

(c) Pawel Salek, pawsa@theochem.kth.se. 2002.04.05

This module evaluates DFT contribution KS matrix.

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Define Documentation

#define _XOPEN_SOURCE   500

#define _XOPEN_SOURCE_EXTENDED   1

#define restrict

#define WITH_PTHREAD   1

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Function Documentation

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 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
	)

static void* xcWorker

(

void *

data

)

[static]

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Variable Documentation

pthread_mutex_t dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER [static]

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER [static]

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