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

Macros
#define	restrict

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

Detailed Description

Blocked DFT Linear Response contribution evaluator.

Author

: Pawel Salek responsible

Macro Definition Documentation

restrict

#define restrict

Function Documentation

dft_lin_resp_mt()

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().

dft_lin_resp_worker()

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().

dft_lin_respao()

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(), Molecule::getNumberOfElectrons(), Dft::integrate(), 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().

lin_resp_cb_b_gga()

void lin_resp_cb_b_gga ( 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::fG, SecondDrv::fGG, SecondDrv::fRG, SecondDrv::fRR, SecondDrv::fRZ, SecondDrv::fZ, SecondDrv::fZG, SecondDrv::fZZ, DftIntegratorBl_::g, getexp_blocked_gga(), DftIntegratorBl_::grad, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, LinRespBlData::kappa, LinRespBlData::nbast, DftIntegratorBl_::nsym, DftIntegratorBl_::r, LinRespBlData::res, restrict, DftIntegratorBl_::rho, DftIntegratorBl_::shl_bl_cnt, template_blas_sqrt(), LinRespBlData::trplet, LinRespBlData::vecs_in_batch, LinRespBlData::vt, and DftIntegratorBl_::weight.

Referenced by dft_lin_respao().

lin_resp_cb_b_lda()

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().

min()

int min ( int a, int b )

inline

Referenced by mat::bisection(), and lin_resp_cb_b_lda().

Variable Documentation

dft_prop_mutex

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER

static

Referenced by dft_get_uxc(), dft_get_xc(), and dft_lin_respao().