xc_matrix.cc File Reference

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.

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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

#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
	)

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]

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.

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.

static void* dft_get_xc_worker

(

void *

data

)

[static]

void lrao2mo_	(	const real *	cmo,
		const int *	ksymop,
		const real *	res,
		real *	fmat,
		real *	work,
		int *	lw
	)

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Variable Documentation

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER [static]

const int DFTLR_DEBUG = 0 [static]

const int DFTMAG_DEBUG = 0 [static]

const int KOHNSH_DEBUG = 0 [static]

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