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 | |
SparseMatrix * | densityMatrix |
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.
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().
SparseMatrix* XCEvaluatorRestricted::densityMatrix [private] |
Referenced by getXC(), XCEvaluatorRestricted(), and ~XCEvaluatorRestricted().