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) |
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virtual | ~E2Evaluator () |
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. |
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inline |
References use_xc.
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, ergo_free(), ergoIntegralInfo, 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.
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private |
Referenced by transform().
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private |
Referenced by transform().
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private |
Referenced by ErgoE2Evaluator(), and transform().