source/dft/lin_trans.cc File Reference

Blocked DFT Linear Response contribution evaluator. More...

#include "config.h"
#include <stdio.h>
#include <cmath>
#include <string.h>
#include <time.h>
#include <sys/times.h>
#include <unistd.h>
#include <pthread.h>
#include "aos.h"
#include "dft_common.h"
#include "functionals.h"
#include "integrator.h"
#include "output.h"
#include "grid_matrix.h"
#include "rho-mat.h"
#include "utilities.h"

Classes
struct	LinRespBlData
struct	LinData
Functions
int	min (int a, int b)
static void	lin_resp_cb_b_lda (DftIntegratorBl *grid, real *restrict tmp, int bllen, int blstart, int blend, LinRespBlData *data)
static void	lin_resp_cb_b_gga (DftIntegratorBl *grid, real *restrict tmp, int bllen, int blstart, int blend, LinRespBlData *data)
EXTERN_C real	dft_lin_respao (const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
	dft_lin_respao performs the transformation of given transition density
static void *	dft_lin_resp_worker (void *data)
EXTERN_C real	dft_lin_resp_mt (const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)
Variables
static pthread_mutex_t	dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER

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Detailed Description

Blocked DFT Linear Response contribution evaluator.

Author:

: Pawel Salek responsible

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Function Documentation

EXTERN_C real dft_lin_resp_mt	(	const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		const real *	dens,
		const real *	vec,
		real *	trans_vec
	)

References dft_get_num_threads(), dft_lin_resp_worker(), do_output(), Molecule::getNumberOfElectrons(), LOG_AREA_DFT, LOG_AREA_LR, LOG_CAT_ERROR, LOG_CAT_INFO, and Util::TimeMeter::print().

Referenced by ErgoE2Evaluator::transform().

static void* dft_lin_resp_worker

(

void *

data

)

[static]

References LinData::bis, LinData::density, dft_lin_respao(), do_output(), LinData::electrons, LinData::gss, LinData::inputVec, LOG_AREA_DFT, LOG_CAT_ERROR, LinData::mol, LinData::nThreads, and LinData::transformedVec.

Referenced by dft_lin_resp_mt().

EXTERN_C real dft_lin_respao	(	const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		const real *	dens,
		const real *	vec,
		real *	trans_vec,
		int	nThreads
	)

dft_lin_respao performs the transformation of given transition density

Parameters:

	vec	and the result is stored in
	trans_vec	- both of which are square matrix A ground state density
	dens	is required.
	bis	is the basis set description structure.
	mol	contains the molecule data (is this strictly needed?)
	gss	a structure describing the grid settings.
	nThreads	tells how many threads execute this section (needed for grid).

References dal_new, DFT_MAX_BLLEN, dft_prop_mutex, do_output(), free(), Molecule::getNumberOfElectrons(), Dft::integrate(), Functional_::is_gga, LinRespBlData::kappa, lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), LOG_AREA_DFT, LOG_AREA_LR, LOG_CAT_INFO, LinRespBlData::nbast, BasisInfoStruct::noOfBasisFuncs, Util::TimeMeter::print(), LinRespBlData::res, selected_func, LinRespBlData::trplet, LinRespBlData::vecs_in_batch, and LinRespBlData::vt.

Referenced by dft_lin_resp_worker().

static void lin_resp_cb_b_gga	(	DftIntegratorBl *	grid,
		real *restrict	tmp,
		int	bllen,
		int	blstart,
		int	blend,
		LinRespBlData *	data
	)			[static]

References DftIntegratorBl_::atv, LinRespBlData::nbast, LinRespBlData::res, restrict, and LinRespBlData::vt.

Referenced by dft_lin_respao().

static void lin_resp_cb_b_lda	(	DftIntegratorBl *	grid,
		real *restrict	tmp,
		int	bllen,
		int	blstart,
		int	blend,
		LinRespBlData *	data
	)			[static]

References DftIntegratorBl_::atv, DftIntegratorBl_::bas_bl_cnt, BASBLOCK, DftIntegratorBl_::basblocks, DftIntegratorBl_::curr_point, dftpot1_(), SecondDrv::fRR, getexp_blocked_lda(), LinRespBlData::kappa, min(), LinRespBlData::nbast, DftIntegratorBl_::nsym, DftIntegratorBl_::r, LinRespBlData::res, restrict, DftIntegratorBl_::rho, FunDensProp_::rhoa, FunDensProp_::rhob, DftIntegratorBl_::shl_bl_cnt, LinRespBlData::trplet, LinRespBlData::vecs_in_batch, LinRespBlData::vt, and DftIntegratorBl_::weight.

Referenced by dft_lin_respao().

int min	(	int	a,
		int	b
	)			[inline]

Referenced by PurificationGeneral< MatrixType >::estimate_homo_lumo(), PurificationGeneral< MatrixType >::find_eig_gaps_every_iter(), PurificationGeneral< MatrixType >::get_min_double(), lin_resp_cb_b_lda(), and template_blas_get_num_limit_min().

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Variable Documentation

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER [static]

Referenced by dft_lin_respao().