aoMap | XCEvaluator | [protected] |
bisOrig | XCEvaluator | [protected] |
bisPermuted | XCEvaluator | [protected] |
densityMatrix | XCEvaluatorRestricted | [private] |
getXC(int nElectrons, symmMatrix &xcm, real *xcEnergy, int nThreads) const | XCEvaluatorRestricted | |
gss | XCEvaluator | [protected] |
integralInfo | XCEvaluator | [protected] |
mol | XCEvaluator | [protected] |
pattern | XCEvaluator | [protected] |
permutationHML | XCEvaluator | [protected] |
XCEvaluator(const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens) | XCEvaluator | |
XCEvaluatorRestricted(const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &density) | XCEvaluatorRestricted | [inline] |
~XCEvaluator() | XCEvaluator | |
~XCEvaluatorRestricted() | XCEvaluatorRestricted | [inline] |