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XCEvaluatorRestricted Class Reference
Inheritance diagram for XCEvaluatorRestricted:
XCEvaluator

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::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, XCEvaluator::permutationHML, and XCEvaluator::XCEvaluator().

◆ ~XCEvaluatorRestricted()

XCEvaluatorRestricted::~XCEvaluatorRestricted ( )
inline

References densityMatrix.

Member Function Documentation

◆ getXC()

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(), KsData< Matrix >::energy, XCEvaluator::gss, integrate(), LOG_AREA_DFT, LOG_CAT_INFO, XCEvaluator::mol, XCEvaluator::pattern, XCEvaluator::permutationHML, Util::TimeMeter::print(), restrict, selected_func, sync_threads(), xcCallbackGgaR(), and xcCallbackLdaR().

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

Member Data Documentation

◆ densityMatrix

SparseMatrix* XCEvaluatorRestricted::densityMatrix
private

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

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