lin_trans.h File Reference

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Macros
#define	EXTERN_C

Functions
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 More...
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)

Macro Definition Documentation

#define EXTERN_C

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 LinData::bis, dft_get_num_threads(), dft_lin_resp_worker(), do_output(), LinData::electrons, Molecule::getNumberOfElectrons(), LinData::gss, LOG_AREA_DFT, LOG_AREA_LR, LOG_CAT_ERROR, LOG_CAT_INFO, LinData::mol, and Util::TimeMeter::print().

Referenced by ErgoE2Evaluator::transform().

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(), 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().