ErgoE2Evaluator Class Reference
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 |
Detailed Description
ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator.
The transition density matrix is supplied in
- Parameters:
-
dmat. The result is returned in fmat.
Constructor & Destructor Documentation
| ErgoE2Evaluator::ErgoE2Evaluator | ( | BasisInfoStruct * | bis, | |
| Molecule * | m, | |||
| const char * | mode | |||
| ) | [inline] |
References use_xc.
Member Function Documentation
| 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.
Member Data Documentation
BasisInfoStruct* ErgoE2Evaluator::bi [private] |
Referenced by transform().
Molecule* ErgoE2Evaluator::mol [private] |
Referenced by transform().
bool ErgoE2Evaluator::use_xc [private] |
Referenced by ErgoE2Evaluator(), and transform().
The documentation for this class was generated from the following file:
- source/ergo_scripted.cc
