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lin_trans.h File Reference

Blocked DFT Linear Response contribution evaluator. More...

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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)
 

Detailed Description

Blocked DFT Linear Response contribution evaluator.

Author
: Pawel Salek responsible

Macro Definition Documentation

◆ EXTERN_C

#define EXTERN_C

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 
)

◆ 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
vecand the result is stored in
trans_vec- both of which are square matrix A ground state density
densis required.
bisis the basis set description structure.
molcontains the molecule data (is this strictly needed?)
gssa structure describing the grid settings.
nThreadstells 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().