ergo
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Defines | |
#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 EXTERN_C |
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(), LOG_CAT_ERROR, LOG_AREA_DFT, Molecule::getNumberOfElectrons(), LOG_CAT_INFO, and LOG_AREA_LR.
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
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 BasisInfoStruct::noOfBasisFuncs, LinRespBlData::vt, dal_new, DFT_MAX_BLLEN, LinRespBlData::kappa, LinRespBlData::res, LinRespBlData::trplet, LinRespBlData::vecs_in_batch, LinRespBlData::nbast, Dft::integrate(), selected_func, Functional_::is_gga, lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), dft_prop_mutex, Molecule::getNumberOfElectrons(), do_output(), LOG_CAT_INFO, LOG_AREA_LR, and LOG_AREA_DFT.
Referenced by dft_lin_resp_worker().