XCEvaluatorRestricted Class Reference

Inheritance diagram for XCEvaluatorRestricted:
XCEvaluator

List of all members.

Public Member Functions

 XCEvaluatorRestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &density)
 ~XCEvaluatorRestricted ()
real getXC (int nElectrons, symmMatrix &xcm, real *xcEnergy, int nThreads) const
 Computes Fock matrix xcm corresponding to given density matrix dmat.

Private Attributes

SparseMatrixdensityMatrix

Constructor & Destructor Documentation

XCEvaluatorRestricted::XCEvaluatorRestricted ( const BasisInfoStruct bisOrig_,
const IntegralInfo integralInfo_,
const Molecule mol_,
const Dft::GridParams gss_,
std::vector< int > const &  permutationHML_,
const symmMatrix density 
) [inline]
XCEvaluatorRestricted::~XCEvaluatorRestricted (  )  [inline]

References densityMatrix.


Member Function Documentation

real XCEvaluatorRestricted::getXC ( int  nElectrons,
symmMatrix xcm,
real xcEnergy,
int  nThreads 
) const

Member Data Documentation


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

Generated on 21 Nov 2012 for ergo by  doxygen 1.6.1