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

List of all members.

Public Member Functions

 ErgoE2Evaluator (BasisInfoStruct *bis, Molecule *m, const char *mode)
virtual bool transform (const ergo_real *dmat, ergo_real *fmat)

Private Attributes

BasisInfoStructbi
Moleculemol
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]

Member Data Documentation

Referenced by transform().

Referenced by transform().

bool ErgoE2Evaluator::use_xc [private]

Referenced by ErgoE2Evaluator(), and transform().


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

Generated on 10 Jul 2018 for ergo by  doxygen 1.6.1