XCEvaluatorUnrestricted Class Reference
List of all members.
Public Member Functions |
| XCEvaluatorUnrestricted (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &densA, const symmMatrix &densB) |
| ~XCEvaluatorUnrestricted () |
real | getXC (int nElectrons, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, int nThreads) const |
Private Attributes |
SparseMatrix * | dMat [2] |
Constructor & Destructor Documentation
XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted |
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[inline] |
Member Function Documentation
Member Data Documentation
The documentation for this class was generated from the following file: