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 JK::ExchWeights::alpha, JK::ExchWeights::beta, bi, compute_2e_matrix_simple(), compute_J_by_boxes_nosymm(), compute_K_by_boxes_dense(), JK::ExchWeights::computeRangeSeparatedExchange, ddf_load_density(), dft_lin_resp_mt(), do_output(), ergo_free(), get_hf_weight_and_cam_params(), Ergo::jkOptions, jkparams_set_from_vars(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, mol, JK::ExchWeights::mu, BasisInfoStruct::noOfBasisFuncs, use_xc, var_get_intXC, and var_get_realXC.
BasisInfoStruct* ErgoE2Evaluator::bi [private] |
Referenced by transform().
Molecule* ErgoE2Evaluator::mol [private] |
Referenced by transform().
bool ErgoE2Evaluator::use_xc [private] |
Referenced by ErgoE2Evaluator(), and transform().