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