lin_trans.h File Reference

Go to the source code of this file.

Defines

#define _LIN_TRANS_H_   1
#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
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)

Define Documentation

#define _LIN_TRANS_H_   1
#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 
)
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, LinRespBlData::res, selected_func, LinRespBlData::trplet, LinRespBlData::vecs_in_batch, and LinRespBlData::vt.

Referenced by dft_lin_resp_worker().


Generated on 21 Nov 2012 for ergo by  doxygen 1.6.1