The XC matrix evaluator. More...

#include <assert.h>
#include <cmath>
#include <stdio.h>
#include <stdlib.h>
#include <time.h>
#include <sys/times.h>
#include <unistd.h>
#include <pthread.h>
#include "aos.h"
#include "integrator.h"
#include "functionals.h"
#include "dft_common.h"
#include "gblas.h"
#include "output.h"
#include "utilities.h"
#include "matrix_utilities.h"
#include "grid_matrix.h"
#include "xc_evaluators.hpp"

Classes
struct	XCDistributorLdaBlas
struct	XCDistributorGgaBlas
struct	xc_data
struct	uks_data
struct	uxc_data
Defines
#define	_XOPEN_SOURCE 500
#define	_XOPEN_SOURCE_EXTENDED 1
#define	WITH_PTHREAD 1
#define	__CVERSION__
#define	restrict
#define	dft_kohn_sham_sync_slaves(dmat)
#define	dft_kohn_sham_collect_info(myksm, ksm, energy)
Functions
void	lrao2mo_ (const real cmo, const int ksymop, const real res, real fmat, real work, int lw)
EXTERN_C real	dft_get_xc (int nElectrons, const real dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real ksm, real *edfty, int nThreads)
	computes Fock matrix ksm corresponding to given density matrix dmat.
static void *	dft_get_xc_worker (void *data)
EXTERN_C real	dft_get_xc_mt (int nElectrons, const real dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real xc, real *edfty)
	Computes the XC interaction matrix for given density matrix.
EXTERN_C real	dft_get_uxc (int nElectrons, const real dmata, const real dmatb, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real xca, real xcb, real *edfty, int nThreads)
static void *	dft_get_uxc_worker (void *data)
EXTERN_C real	dft_get_uxc_mt (int nElectrons, const real dmata, const real dmatb, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, real xca, real xcb, real *edfty)
Variables
static pthread_mutex_t	dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER
static const int	KOHNSH_DEBUG = 0
static const int	DFTLR_DEBUG = 0
static const int	DFTMAG_DEBUG = 0

Detailed Description

The XC matrix evaluator.

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

This module evaluates DFT contribution KS matrix.

Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE 500

#define _XOPEN_SOURCE_EXTENDED 1

#define dft_kohn_sham_collect_info	(	myksm,
		ksm,
		energy
	)

#define dft_kohn_sham_sync_slaves ( dmat )

#define restrict

Referenced by XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), dft_get_xc(), and dft_get_uxc().

#define WITH_PTHREAD 1

Function Documentation

EXTERN_C real dft_get_uxc	(	int	nElectrons,
		const real *	dmata,
		const real *	dmatb,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		real *	xca,
		real *	xcb,
		real *	edfty,
		int	nThreads
	)

References BasisInfoStruct::noOfBasisFuncs, selected_func, Functional_::is_gga, DFT_MAX_BLLEN, restrict, USE_BLAS_IN_XC, Dft::integrate(), Dft::FullMatrix::mat, dft_prop_mutex, mat::axpy(), ONER, ONEI, KOHNSH_DEBUG, output_matrix(), do_output(), LOG_CAT_INFO, and LOG_AREA_DFT.

EXTERN_C real dft_get_uxc_mt	(	int	nElectrons,
		const real *	dmata,
		const real *	dmatb,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		real *	xca,
		real *	xcb,
		real *	edfty
	)

static void* dft_get_uxc_worker ( void * data ) [static]

References uxc_data::el, dft_get_uxc(), uxc_data::nElectrons, uxc_data::dmata, uxc_data::dmatb, uxc_data::bis, uxc_data::mol, uxc_data::gss, uxc_data::xca, uxc_data::xcb, uxc_data::edfty, and uxc_data::nThreads.

Referenced by dft_get_uxc_mt().

EXTERN_C real dft_get_xc	(	int	nElectrons,
		const real *	dmat,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		real *	ksm,
		real *	edfty,
		int	nThreads
	)

computes Fock matrix ksm corresponding to given density matrix dmat.

fast version - uses memory bandwidth-efficient algorithm.

References BasisInfoStruct::noOfBasisFuncs, selected_func, Functional_::is_gga, DFT_MAX_BLLEN, restrict, Dft::integrate(), Dft::FullMatrix::mat, dft_prop_mutex, mat::axpy(), ONER, ONEI, KOHNSH_DEBUG, output_matrix(), Molecule::getNumberOfElectrons(), do_output(), LOG_CAT_INFO, and LOG_AREA_DFT.

EXTERN_C real dft_get_xc_mt	(	int	nElectrons,
		const real *	dmat,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		real *	xc,
		real *	edfty
	)

Computes the XC interaction matrix for given density matrix.

Parameters:

dmat .

Returns:: the integrated number of electrons.

Parameters:

nElectrons	number of electrons.
bis	a structure describing the used basis set.
mol	a structure describing the molecule.
gss	a structure describing the grid settings.
xc	resulting XC matrix.
edfty	resulting XC energy.