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(), Dft::GridParams::gridType, gss, Dft::GridParams::hicuParams, integralInfo, LOG_AREA_DFT, LOG_CAT_INFO, mol, BasisInfoStruct::noOfShells, pattern, permutationHML, BasisInfoStruct::permuteShells(), setupShellMap(), and Dft::GridParams::TYPE_HICU.
XCEvaluator::~XCEvaluator | ( | ) |
References aoMap, bisPermuted, and pattern.
int* XCEvaluator::aoMap [protected] |
const BasisInfoStruct& XCEvaluator::bisOrig [protected] |
Referenced by XCEvaluator().
BasisInfoStruct* XCEvaluator::bisPermuted [protected] |
Referenced by XCEvaluatorRestricted::getXC(), XCEvaluator(), and ~XCEvaluator().
const Dft::GridParams& XCEvaluator::gss [protected] |
Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
const IntegralInfo& XCEvaluator::integralInfo [protected] |
Referenced by XCEvaluator().
const Molecule& XCEvaluator::mol [protected] |
Referenced by XCEvaluatorRestricted::getXC(), and XCEvaluator().
Dft::SparsePattern* XCEvaluator::pattern [protected] |
std::vector<int> const& XCEvaluator::permutationHML [protected] |