Inheritance diagram for XCEvaluatorUnrestricted:
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] |
XCEvaluatorUnrestricted::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 | |||
) | [inline] |
XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted | ( | ) | [inline] |
real XCEvaluatorUnrestricted::getXC | ( | int | nElectrons, | |
symmMatrix & | xcA, | |||
symmMatrix & | xcB, | |||
real * | xcEnergy, | |||
int | nThreads | |||
) | const |
SparseMatrix* XCEvaluatorUnrestricted::dMat[2] [private] |