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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

SparseMatrixdMat [2]
 

Additional Inherited Members

- Protected Attributes inherited from XCEvaluator
const BasisInfoStructbisOrig
 
const IntegralInfointegralInfo
 
const Moleculemol
 
const Dft::GridParamsgss
 
std::vector< int > const & permutationHML
 
int * aoMap
 
BasisInfoStructbisPermuted
 
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

◆ ~XCEvaluatorUnrestricted()

XCEvaluatorUnrestricted::~XCEvaluatorUnrestricted ( )
inline

References dMat.

Member Function Documentation

◆ getXC()

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

Member Data Documentation

◆ dMat

SparseMatrix* XCEvaluatorUnrestricted::dMat[2]
private

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