ergo
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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 densityMatrix, XCEvaluator::pattern, XCEvaluator::aoMap, 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 sync_threads(), XCEvaluator::pattern, DFT_MAX_BLLEN, restrict, integrate(), densityMatrix, XCEvaluator::bisPermuted, XCEvaluator::mol, XCEvaluator::gss, selected_func, Functional_::is_gga, dft_prop_mutex, SparseMatrix::addSymmetrizedTo(), XCEvaluator::aoMap, XCEvaluator::permutationHML, do_output(), LOG_CAT_INFO, and LOG_AREA_DFT.
Referenced by xcWorker(), getXC_mt(), and getXC_seq().
SparseMatrix* XCEvaluatorRestricted::densityMatrix [private] |
Referenced by XCEvaluatorRestricted(), ~XCEvaluatorRestricted(), and getXC().