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Public Member Functions | Private Attributes
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
- Public Member Functions inherited from XCEvaluator
 XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens)
 ~XCEvaluator ()

Private Attributes

SparseMatrix * dMat [2]

Additional Inherited Members

- Protected Attributes inherited from XCEvaluator
const BasisInfoStruct & bisOrig
const IntegralInfo & integralInfo
const Molecule & mol
const Dft::GridParams & gss
std::vector< int > const & permutationHML
int * aoMap
BasisInfoStruct * bisPermuted
Dft::SparsePattern * pattern

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

References XCEvaluator::aoMap, dMat, XCEvaluator::pattern, and XCEvaluator::permutationHML.

XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted ( )
inline

References dMat.

Member Function Documentation

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

References integrate(), Functional_::is_gga, XCEvaluator::pattern, selected_func, and sync_threads().

Member Data Documentation

SparseMatrix* XCEvaluatorUnrestricted::dMat[2]
private

Referenced by XCEvaluatorUnrestricted(), and ~XCEvaluatorUnrestricted().

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