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Public Member Functions | Private Attributes
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.
- 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 * densityMatrix

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

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

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

XCEvaluatorRestricted::~XCEvaluatorRestricted ( )
inline

References densityMatrix.

Member Function Documentation

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

Computes Fock matrix xcm corresponding to given density matrix dmat.

fast version - uses memory bandwidth-efficient algorithm.

References SparseMatrix::addSymmetrizedTo(), XCEvaluator::aoMap, XCEvaluator::bisPermuted, densityMatrix, DFT_MAX_BLLEN, dft_prop_mutex, do_output(), XCEvaluator::gss, integrate(), Functional_::is_gga, LOG_AREA_DFT, LOG_CAT_INFO, XCEvaluator::mol, XCEvaluator::pattern, XCEvaluator::permutationHML, restrict, selected_func, and sync_threads().

Referenced by getXC_mt(), getXC_seq(), and xcWorker().

Member Data Documentation

SparseMatrix* XCEvaluatorRestricted::densityMatrix
private

Referenced by getXC(), XCEvaluatorRestricted(), and ~XCEvaluatorRestricted().

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