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Public Member Functions | |
XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens) | |
~XCEvaluator () | |
Protected Attributes | |
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 |
XCEvaluator::XCEvaluator | ( | const BasisInfoStruct & | bisOrig_, |
const IntegralInfo & | integralInfo_, | ||
const Molecule & | mol_, | ||
const Dft::GridParams & | gss_, | ||
std::vector< int > const & | permutationHML_, | ||
const symmMatrix & | dens ) |
References aoMap, bisOrig, bisPermuted, createGridMatrix(), dft_hicu_grid_init_mutex, do_output(), grid_close(), grid_generate_sparse_pattern(), grid_is_ready(), grid_open_full(), gss, integralInfo, LOG_AREA_DFT, LOG_CAT_INFO, mol, pattern, permutationHML, and Dft::GridParams::TYPE_HICU.
Referenced by XCEvaluatorRestricted::XCEvaluatorRestricted(), and XCEvaluatorUnrestricted::XCEvaluatorUnrestricted().
XCEvaluator::~XCEvaluator | ( | ) |
References aoMap, bisPermuted, and pattern.
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Referenced by XCEvaluator().
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Referenced by XCEvaluatorRestricted::getXC(), XCEvaluator(), and ~XCEvaluator().
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Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
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Referenced by XCEvaluator().
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Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
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