ergo
ErgoE2Evaluator Class Reference

ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator. More...

Inheritance diagram for ErgoE2Evaluator:
LR::E2Evaluator

Public Member Functions

 ErgoE2Evaluator (BasisInfoStruct *bis, Molecule *m, const char *mode)
virtual bool transform (const ergo_real *dmat, ergo_real *fmat)
Public Member Functions inherited from LR::E2Evaluator
virtual ~E2Evaluator ()

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::ErgoE2Evaluator ( BasisInfoStruct * bis,
Molecule * m,
const char * mode )
inline

References bi, mol, and use_xc.

Member Function Documentation

◆ transform()

virtual bool ErgoE2Evaluator::transform ( const ergo_real * dmat,
ergo_real * fmat )
inlinevirtual

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(), jkparams_set_from_vars(), LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, mol, JK::ExchWeights::mu, use_xc, var_get_intXC, and var_get_realXC.

Member Data Documentation

◆ bi

BasisInfoStruct* ErgoE2Evaluator::bi
private

Referenced by ErgoE2Evaluator(), and transform().

◆ mol

Molecule* ErgoE2Evaluator::mol
private

Referenced by ErgoE2Evaluator(), and transform().

◆ use_xc

bool ErgoE2Evaluator::use_xc
private

Referenced by ErgoE2Evaluator(), and transform().

The documentation for this class was generated from the following file: