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

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

References use_xc.

Member Function Documentation

◆ transform()

Member Data Documentation

◆ bi

BasisInfoStruct* ErgoE2Evaluator::bi
private

Referenced by transform().

◆ mol

Molecule* ErgoE2Evaluator::mol
private

Referenced by transform().

◆ use_xc

bool ErgoE2Evaluator::use_xc
private

Referenced by ErgoE2Evaluator(), and transform().


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