XCEvaluatorUnrestricted Class Reference

Inheritance diagram for XCEvaluatorUnrestricted:
XCEvaluator

List of all members.

Public Member Functions

 XCEvaluatorUnrestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &densA, const symmMatrix &densB)
 ~XCEvaluatorUnrestricted ()
real getXC (int nElectrons, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, int nThreads) const

Private Attributes

SparseMatrixdMat [2]

Constructor & Destructor Documentation

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

References dMat.


Member Function Documentation

real XCEvaluatorUnrestricted::getXC ( int  nElectrons,
symmMatrix xcA,
symmMatrix xcB,
real xcEnergy,
int  nThreads 
) const

Member Data Documentation


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

Generated on 10 Jul 2018 for ergo by  doxygen 1.6.1