ergo
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ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator. More...
Public Member Functions | |
ErgoE2Evaluator (BasisInfoStruct *bis, Molecule *m, const char *mode) | |
virtual bool | transform (const ergo_real *dmat, ergo_real *fmat) |
Private Attributes | |
BasisInfoStruct * | bi |
Molecule * | mol |
bool | use_xc |
ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator.
The transition density matrix is supplied in
dmat. | The result is returned in |
fmat. |
ErgoE2Evaluator::ErgoE2Evaluator | ( | BasisInfoStruct * | bis, |
Molecule * | m, | ||
const char * | mode | ||
) | [inline] |
References use_xc.
virtual bool ErgoE2Evaluator::transform | ( | const ergo_real * | dmat, |
ergo_real * | fmat | ||
) | [inline, virtual] |
Implements LR::E2Evaluator.
References bi, BasisInfoStruct::noOfBasisFuncs, get_hf_weight_and_cam_params(), use_xc, JK::ExchWeights::alpha, JK::ExchWeights::beta, JK::ExchWeights::mu, JK::ExchWeights::computeRangeSeparatedExchange, jkparams_set_from_vars(), Ergo::jkOptions, do_output(), LOG_CAT_INFO, LOG_AREA_MAIN, compute_J_by_boxes_nosymm(), LOG_CAT_ERROR, compute_K_by_boxes(), compute_2e_matrix_simple(), var_get_realXC, var_get_intXC, ddf_load_density(), dft_lin_resp_mt(), mol, and ergo_free().
BasisInfoStruct* ErgoE2Evaluator::bi [private] |
Referenced by transform().
Molecule* ErgoE2Evaluator::mol [private] |
Referenced by transform().
bool ErgoE2Evaluator::use_xc [private] |
Referenced by ErgoE2Evaluator(), and transform().