ergo
XCEvaluatorUnrestricted Class Reference
Inheritance diagram for XCEvaluatorUnrestricted:
XCEvaluator

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
Public Member Functions inherited from XCEvaluator
 XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens)
 ~XCEvaluator ()

Private Attributes

SparseMatrix * dMat [2]

Additional Inherited Members

Protected Attributes inherited from XCEvaluator
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

Constructor & Destructor Documentation

◆ XCEvaluatorUnrestricted()

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

References XCEvaluator::aoMap, dMat, XCEvaluator::pattern, XCEvaluator::permutationHML, and XCEvaluator::XCEvaluator().

◆ ~XCEvaluatorUnrestricted()

XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted ( )
inline

References dMat.

Member Function Documentation

◆ getXC()

real XCEvaluatorUnrestricted::getXC ( int nElectrons,
symmMatrix & xcA,
symmMatrix & xcB,
real * xcEnergy,
int nThreads ) const

References if(), integrate(), XCEvaluator::pattern, selected_func, sync_threads(), xcCallbackGgaU(), and xcCallbackLdaU().

Member Data Documentation

◆ dMat

SparseMatrix* XCEvaluatorUnrestricted::dMat[2]
private

Referenced by XCEvaluatorUnrestricted(), and ~XCEvaluatorUnrestricted().

The documentation for this class was generated from the following file: