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| XCEvaluatorRestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &density) |
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| ~XCEvaluatorRestricted () |
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real | getXC (int nElectrons, symmMatrix &xcm, real *xcEnergy, int nThreads) const |
| Computes Fock matrix xcm corresponding to given density matrix dmat. More...
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| XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens) |
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| ~XCEvaluator () |
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◆ XCEvaluatorRestricted()
◆ ~XCEvaluatorRestricted()
XCEvaluatorRestricted::~XCEvaluatorRestricted |
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◆ getXC()
real XCEvaluatorRestricted::getXC |
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int |
nElectrons, |
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symmMatrix & |
xcm, |
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real * |
xcEnergy, |
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int |
nThreads |
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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(), Functional_::is_gga, 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().
◆ densityMatrix
The documentation for this class was generated from the following file: